diff --git a/Hamiltonian_features/experimental/fast_double_factorization_features/Hamiltonian_features.csv b/Hamiltonian_features/experimental/fast_double_factorization_features/Hamiltonian_features.csv
index b2315b54..fa2385d9 100644
--- a/Hamiltonian_features/experimental/fast_double_factorization_features/Hamiltonian_features.csv
+++ b/Hamiltonian_features/experimental/fast_double_factorization_features/Hamiltonian_features.csv
@@ -1,5 +1,737 @@
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diff --git a/scripts/Hamiltonian_features.csv b/scripts/Hamiltonian_features.csv
new file mode 100644
index 00000000..fa2385d9
--- /dev/null
+++ b/scripts/Hamiltonian_features.csv
@@ -0,0 +1,24453 @@
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+ 2.79993859e-01 2.79993859e-01 2.79993859e-01 3.97294767e-01
+ 3.97294767e-01 3.97294767e-01 4.21842342e-01 4.21842342e-01
+ 4.21842342e-01 4.21842342e-01 4.21842342e-01 4.30377805e-01
+ 5.21180984e-01 5.21180984e-01 5.21180984e-01 5.21180984e-01
+ 5.21180984e-01 5.21180984e-01 5.21180984e-01 5.48763239e-01
+ 5.48763239e-01 5.48763239e-01 5.48763239e-01 5.48763239e-01
+ 5.48763239e-01 5.48763239e-01 5.48763239e-01 5.48763239e-01
+ 7.15250158e-01 7.15250158e-01 7.15250158e-01 8.81907044e-01
+ 1.02645857e+00 1.02645857e+00 1.02645857e+00 1.02645857e+00
+ 1.02645857e+00 1.08728299e+00 1.08728299e+00 1.08728299e+00
+ 1.08728299e+00 1.08728299e+00 1.08728299e+00 1.08728299e+00
+ 1.70997281e+00 2.07855159e+00 2.07855159e+00 2.07855159e+00
+ 2.46866277e+00 2.46866277e+00 2.46866277e+00 2.46866277e+00
+ 2.46866277e+00 5.73251607e+00 6.63524103e+00 6.63524103e+00
+ 6.63524103e+00 4.19987944e+01]",b8fe08a4-82fe-4636-9812-b1e0666f95b5,Cr_0,35b59fd4-e046-4d69-ba52-4b94a7777ac3,dd44b59c-f6b3-4f9a-acfe-34eaf6de3411,fcidump.Cr0_vtz.dd44b59c-f6b3-4f9a-acfe-34eaf6de3411,sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr0_vtz.dd44b59c-f6b3-4f9a-acfe-34eaf6de3411.gz,2024-12-08 17:56:13.965864,1,15997.003615
+2116278,181902,1717588.5777777778,535538.8579003182,9423.401119669483,20.685987472266802,1.005360535774041e-08,0.002324811145116081,0.07767786911633545,90,1,38.136572091858575,17.958103723320654,4053406,28.875176363421897,24,90,1302,27.603082510286683,"[1.00115245e-08 1.00576069e-08 1.00623480e-08 ... 1.48667095e+01
+ 1.48796498e+01 4.24827323e+01]",9560107e-f1ad-4480-aa51-ef03edda6e19,ozone,6918e02b-1e04-40bf-a800-1c9ed100d261,8fc9b179-ff7d-4402-b0cf-18ec074b211a,FCIDUMP_g_ring_b_cc-pvtz.8fc9b179-ff7d-4402-b0cf-18ec074b211a,sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_cc-pvtz.8fc9b179-ff7d-4402-b0cf-18ec074b211a.gz,2024-12-08 19:54:58.059657,1,7093.104179
+2116316,181928,1717600.0444444444,535540.5219186377,9910.07711754585,22.421701719556292,1.0049675346025452e-08,0.0024447227130114215,0.07690080166906317,90,1,38.13441824563031,17.94781994075872,4053662,28.875176363421897,24,90,1266,24.544855197057196,"[1.00923451e-08 1.02048859e-08 1.03151893e-08 ... 1.28440468e+01
+ 1.74981261e+01 4.20429813e+01]",9560107e-f1ad-4480-aa51-ef03edda6e19,ozone,ee2925f1-a302-4c21-b33c-5cb30b10270f,8b6ad6f7-f004-4941-95b2-829eb3723c8d,FCIDUMP_g_bent_b_cc-pvtz.8b6ad6f7-f004-4941-95b2-829eb3723c8d,sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_cc-pvtz.8b6ad6f7-f004-4941-95b2-829eb3723c8d.gz,2024-12-08 21:54:59.575164,1,7168.417651
+2448008,147206,1968566.9787234042,632358.6620301598,5084.173535669263,39.85674622168577,1.0002826229787165e-08,0.0010835213274577654,0.051936704039167766,94,1,39.43620794119007,18.556635507420562,4692270,35.3234911476691,32,94,1062,12.011255019782041,"[1.00798385e-08 1.04168592e-08 1.05119984e-08 ... 1.73208408e+01
+ 2.00697662e+01 3.20810212e+01]",1d0b8322-24b3-407a-8246-07444bb020be,s_o2_0,84243fc5-4284-4393-bb1d-b73bf600eb26,189ad642-9d0f-4d5a-a1b3-1160f515ebf4,fcidump.s_o2_cc-pVTZ.189ad642-9d0f-4d5a-a1b3-1160f515ebf4,sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.s_o2_cc-pVTZ.189ad642-9d0f-4d5a-a1b3-1160f515ebf4.gz,2024-12-09 01:06:59.561283,1,11449.856551
+2043690,132054,1652645.9074074074,519448.62585540203,6517.968856980209,9.991983425959715,1.0001987225862624e-08,0.0016567583142010353,0.042969721290980666,108,1,45.368084754852994,21.590101922314417,3934171,35.88470178483277,30,108,1839,18.979552807834136,"[1.00951524e-08 1.00951619e-08 1.01625711e-08 ... 7.98214992e+00
+ 7.98215146e+00 2.69617043e+01]",f377cc27-366a-45af-b45a-c8478e4b6199,benzene,7148b36a-0571-4a41-9239-19a97339f68a,96ff0e22-a3ab-49f3-aee9-9a1886cbf850,FCIDUMP_benzene_cc-pvdz_96ff0e22-a3ab-49f3-aee9-9a1886cbf850,sftp://sftp.l3harris.com/gsee/FCIDUMP_benzene_cc-pvdz_96ff0e22-a3ab-49f3-aee9-9a1886cbf850.gz,2024-12-09 04:43:01.935056,1,12922.967098
+3647446,209596,2917133.7454545456,964820.5708388989,4654.171667336264,12.062771049790696,1.0008599497988744e-08,0.0006641661700353891,0.036051144484199854,110,1,45.79134278343859,21.807610406065415,7007542,10.66818337640431,6,110,1243,10.006228718616667,"[1.00977217e-08 1.00977217e-08 1.09885398e-08 ... 2.68945722e+00
+ 9.10213918e+00 1.91083679e+01]",3301a356-21a9-472b-8021-f02f4d2c9eec,li2_0,aaa24a30-ade6-44a6-b6aa-51bf54c31eef,6224abe8-831e-4b52-b8d9-8ebac0a35c2b,fcidump.li2_cc-pVQZ.6224abe8-831e-4b52-b8d9-8ebac0a35c2b,sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVQZ.6224abe8-831e-4b52-b8d9-8ebac0a35c2b.gz,2024-12-09 07:14:05.546495,1,9027.198926
diff --git a/scripts/compute_all_ham_features_script.log.txt b/scripts/compute_all_ham_features_script.log.txt
index 172412fe..498e07eb 100644
--- a/scripts/compute_all_ham_features_script.log.txt
+++ b/scripts/compute_all_ham_features_script.log.txt
@@ -1,2142 +1,104976 @@
-2024-11-12 14:27:16,669 - INFO - ===============================================
-2024-11-12 14:27:16,670 - INFO - overall start time: 2024-11-12 14:27:16.669417
-2024-11-12 14:27:16,670 - INFO - input directory: ../problem_instances/
-2024-11-12 14:27:16,670 - INFO - Hamiltonian features file: Hamiltonian_features.csv
-2024-11-12 14:27:16,670 - INFO - creating back up file Hamiltonian_features.csv.backup-2024-11-12-14-27.csv.
-2024-11-12 14:27:16,672 - INFO - parsing 6 files in the input directory
-2024-11-12 14:27:16,672 - INFO - file: problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
-2024-11-12 14:27:16,672 - INFO - file: problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
-2024-11-12 14:27:16,672 - INFO - file: problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
-2024-11-12 14:27:16,672 - INFO - file: problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
-2024-11-12 14:27:16,673 - INFO - file: problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
-2024-11-12 14:27:16,673 - INFO - file: problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
-2024-11-12 14:27:16,673 - INFO - parsing ../problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
-2024-11-12 14:27:16,674 - INFO - problem_instance UUID: dc8bdc56-5ebd-4996-6b81-81b1a06d8c76
-2024-11-12 14:27:16,674 - INFO - problem_instance short name: blue_dimer
-2024-11-12 14:27:16,674 - INFO - contains 12 associated Hamiltonians.
-2024-11-12 14:27:16,674 - INFO - number of supporting files: 1
-2024-11-12 14:27:16,674 - INFO - supporting data file UUID: 46967cfc-d867-40e8-bef0-9655c46cef29.
-2024-11-12 14:27:16,674 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz.
-2024-11-12 14:27:16,675 - INFO - assuming fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz is an FCIDUMP file.
-2024-11-12 14:27:16,675 - INFO - accessing Hamiltonian_features.csv...
-2024-11-12 14:27:16,680 - INFO - number of entries in database:  30
-2024-11-12 14:27:16,681 - INFO - FCIDUMP UUID 46967cfc-d867-40e8-bef0-9655c46cef29 is already in the feature database.  Skipping it!
-2024-11-12 14:27:16,681 - INFO - number of supporting files: 1
-2024-11-12 14:27:16,681 - INFO - supporting data file UUID: 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.
-2024-11-12 14:27:16,682 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz.
-2024-11-12 14:27:16,682 - INFO - assuming fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz is an FCIDUMP file.
-2024-11-12 14:27:16,682 - INFO - accessing Hamiltonian_features.csv...
-2024-11-12 14:27:16,687 - INFO - number of entries in database:  30
-2024-11-12 14:27:16,687 - INFO - FCIDUMP UUID 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5 is already in the feature database.  Skipping it!
-2024-11-12 14:27:16,687 - INFO - number of supporting files: 1
-2024-11-12 14:27:16,687 - INFO - supporting data file UUID: 7db0f859-073f-46af-9325-016a67229a4b.
-2024-11-12 14:27:16,688 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz.
-2024-11-12 14:27:16,688 - INFO - assuming fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz is an FCIDUMP file.
-2024-11-12 14:27:16,688 - INFO - accessing Hamiltonian_features.csv...
-2024-11-12 14:27:16,692 - INFO - number of entries in database:  30
-2024-11-12 14:27:16,693 - INFO - FCIDUMP UUID 7db0f859-073f-46af-9325-016a67229a4b is already in the feature database.  Skipping it!
-2024-11-12 14:27:16,693 - INFO - number of supporting files: 1
-2024-11-12 14:27:16,693 - INFO - supporting data file UUID: 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.
-2024-11-12 14:27:16,693 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz.
-2024-11-12 14:27:16,693 - INFO - assuming fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz is an FCIDUMP file.
-2024-11-12 14:27:16,694 - INFO - accessing Hamiltonian_features.csv...
-2024-11-12 14:27:16,698 - INFO - number of entries in database:  30
-2024-11-12 14:27:16,698 - INFO - FCIDUMP UUID 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b is already in the feature database.  Skipping it!
-2024-11-12 14:27:16,699 - INFO - number of supporting files: 1
-2024-11-12 14:27:16,699 - INFO - supporting data file UUID: a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.
-2024-11-12 14:27:16,699 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz.
-2024-11-12 14:27:16,699 - INFO - assuming fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz is an FCIDUMP file.
-2024-11-12 14:27:16,699 - INFO - accessing Hamiltonian_features.csv...
-2024-11-12 14:27:16,703 - INFO - number of entries in database:  30
-2024-11-12 14:27:16,704 - INFO - FCIDUMP UUID a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae is already in the feature database.  Skipping it!
-2024-11-12 14:27:16,704 - INFO - number of supporting files: 1
-2024-11-12 14:27:16,704 - INFO - supporting data file UUID: d9707874-28d5-48b6-824e-a2e6c8753437.
-2024-11-12 14:27:16,704 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz.
-2024-11-12 14:27:16,704 - INFO - assuming fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz is an FCIDUMP file.
-2024-11-12 14:27:16,705 - INFO - accessing Hamiltonian_features.csv...
-2024-11-12 14:27:16,709 - INFO - number of entries in database:  30
-2024-11-12 14:27:16,709 - INFO - FCIDUMP UUID d9707874-28d5-48b6-824e-a2e6c8753437 is already in the feature database.  Skipping it!
-2024-11-12 14:27:16,709 - INFO - number of supporting files: 1
-2024-11-12 14:27:16,709 - INFO - supporting data file UUID: 727ab190-e399-4bb6-a9b3-20ae57789bac.
-2024-11-12 14:27:16,709 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz.
-2024-11-12 14:27:16,710 - INFO - assuming fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz is an FCIDUMP file.
-2024-11-12 14:27:16,710 - INFO - accessing Hamiltonian_features.csv...
-2024-11-12 14:27:16,714 - INFO - number of entries in database:  30
-2024-11-12 14:27:16,714 - INFO - FCIDUMP UUID 727ab190-e399-4bb6-a9b3-20ae57789bac is already in the feature database.  Skipping it!
-2024-11-12 14:27:16,714 - INFO - number of supporting files: 1
-2024-11-12 14:27:16,715 - INFO - supporting data file UUID: e986eb83-6b9d-439e-85ca-a9b931eef4a2.
-2024-11-12 14:27:16,715 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz.
-2024-11-12 14:27:16,715 - INFO - assuming fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz is an FCIDUMP file.
-2024-11-12 14:27:16,715 - INFO - accessing Hamiltonian_features.csv...
-2024-11-12 14:27:16,719 - INFO - number of entries in database:  30
-2024-11-12 14:27:16,719 - INFO - FCIDUMP UUID e986eb83-6b9d-439e-85ca-a9b931eef4a2 is already in the feature database.  Skipping it!
-2024-11-12 14:27:16,720 - INFO - number of supporting files: 1
-2024-11-12 14:27:16,720 - INFO - supporting data file UUID: 6bf3207c-664b-4ed3-8e74-82b42e277234.
-2024-11-12 14:27:16,720 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz.
-2024-11-12 14:27:16,720 - INFO - assuming fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz is an FCIDUMP file.
-2024-11-12 14:27:16,720 - INFO - accessing Hamiltonian_features.csv...
-2024-11-12 14:27:16,724 - INFO - number of entries in database:  30
-2024-11-12 14:27:16,725 - INFO - FCIDUMP UUID 6bf3207c-664b-4ed3-8e74-82b42e277234 is already in the feature database.  Skipping it!
-2024-11-12 14:27:16,725 - INFO - number of supporting files: 1
-2024-11-12 14:27:16,725 - INFO - supporting data file UUID: fb3ecfad-6450-423e-aa58-d5cddab6f0f6.
-2024-11-12 14:27:16,725 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz.
-2024-11-12 14:27:16,725 - INFO - assuming fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz is an FCIDUMP file.
-2024-11-12 14:27:16,725 - INFO - accessing Hamiltonian_features.csv...
-2024-11-12 14:27:16,729 - INFO - number of entries in database:  30
-2024-11-12 14:27:16,730 - INFO - FCIDUMP UUID fb3ecfad-6450-423e-aa58-d5cddab6f0f6 is already in the feature database.  Skipping it!
-2024-11-12 14:27:16,730 - INFO - number of supporting files: 1
-2024-11-12 14:27:16,730 - INFO - supporting data file UUID: dc406285-bac1-4b99-afbf-06728b7d699b.
-2024-11-12 14:27:16,730 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz.
-2024-11-12 14:27:16,730 - INFO - assuming fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz is an FCIDUMP file.
-2024-11-12 14:27:16,730 - INFO - accessing Hamiltonian_features.csv...
-2024-11-12 14:27:16,735 - INFO - number of entries in database:  30
-2024-11-12 14:27:16,736 - INFO - FCIDUMP UUID dc406285-bac1-4b99-afbf-06728b7d699b is already in the feature database.  Skipping it!
-2024-11-12 14:27:16,736 - INFO - number of supporting files: 1
-2024-11-12 14:27:16,736 - INFO - supporting data file UUID: af9d6a83-7898-4c13-80eb-a83a533ebf2d.
-2024-11-12 14:27:16,736 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz.
-2024-11-12 14:27:16,737 - INFO - assuming fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz is an FCIDUMP file.
-2024-11-12 14:27:16,737 - INFO - accessing Hamiltonian_features.csv...
-2024-11-12 14:27:16,741 - INFO - number of entries in database:  30
-2024-11-12 14:27:16,741 - INFO - FCIDUMP UUID af9d6a83-7898-4c13-80eb-a83a533ebf2d is already in the feature database.  Skipping it!
-2024-11-12 14:27:16,742 - INFO - parsing ../problem_instances/problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
-2024-11-12 14:27:16,742 - INFO - problem_instance UUID: cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8
-2024-11-12 14:27:16,742 - INFO - problem_instance short name: mn_mono
-2024-11-12 14:27:16,742 - INFO - contains 8 associated Hamiltonians.
-2024-11-12 14:27:16,743 - INFO - number of supporting files: 1
-2024-11-12 14:27:16,743 - INFO - supporting data file UUID: 68af0b80-3d27-4aba-84f9-bcdd30a9255b.
-2024-11-12 14:27:16,743 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz.
-2024-11-12 14:27:16,743 - INFO - assuming fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz is an FCIDUMP file.
-2024-11-12 14:27:16,743 - INFO - accessing Hamiltonian_features.csv...
-2024-11-12 14:27:16,747 - INFO - number of entries in database:  30
-2024-11-12 14:27:16,748 - INFO - FCIDUMP UUID 68af0b80-3d27-4aba-84f9-bcdd30a9255b is already in the feature database.  Skipping it!
-2024-11-12 14:27:16,748 - INFO - number of supporting files: 1
-2024-11-12 14:27:16,748 - INFO - supporting data file UUID: 28a7820f-63fe-4920-aeec-a7ffe7e55d83.
-2024-11-12 14:27:16,748 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz.
-2024-11-12 14:27:16,749 - INFO - assuming fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz is an FCIDUMP file.
-2024-11-12 14:27:16,749 - INFO - accessing Hamiltonian_features.csv...
-2024-11-12 14:27:16,753 - INFO - number of entries in database:  30
-2024-11-12 14:27:16,753 - INFO - FCIDUMP UUID 28a7820f-63fe-4920-aeec-a7ffe7e55d83 is already in the feature database.  Skipping it!
-2024-11-12 14:27:16,753 - INFO - number of supporting files: 1
-2024-11-12 14:27:16,754 - INFO - supporting data file UUID: f738fcd6-7ddc-4d70-8ff9-4019e3718b04.
-2024-11-12 14:27:16,754 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz.
-2024-11-12 14:27:16,754 - INFO - assuming fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz is an FCIDUMP file.
-2024-11-12 14:27:16,754 - INFO - accessing Hamiltonian_features.csv...
-2024-11-12 14:27:16,758 - INFO - number of entries in database:  30
-2024-11-12 14:27:16,759 - INFO - FCIDUMP UUID f738fcd6-7ddc-4d70-8ff9-4019e3718b04 is already in the feature database.  Skipping it!
-2024-11-12 14:27:16,759 - INFO - number of supporting files: 1
-2024-11-12 14:27:16,759 - INFO - supporting data file UUID: 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.
-2024-11-12 14:27:16,759 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz.
-2024-11-12 14:27:16,759 - INFO - assuming fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz is an FCIDUMP file.
-2024-11-12 14:27:16,760 - INFO - accessing Hamiltonian_features.csv...
-2024-11-12 14:27:16,764 - INFO - number of entries in database:  30
-2024-11-12 14:27:16,764 - INFO - FCIDUMP UUID 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b is already in the feature database.  Skipping it!
-2024-11-12 14:27:16,765 - INFO - number of supporting files: 1
-2024-11-12 14:27:16,765 - INFO - supporting data file UUID: 027490ba-34f9-4340-89ab-27fd110d2821.
-2024-11-12 14:27:16,765 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz.
-2024-11-12 14:27:16,765 - INFO - assuming fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz is an FCIDUMP file.
-2024-11-12 14:27:16,765 - INFO - accessing Hamiltonian_features.csv...
-2024-11-12 14:27:16,769 - INFO - number of entries in database:  30
-2024-11-12 14:27:16,770 - INFO - FCIDUMP UUID 027490ba-34f9-4340-89ab-27fd110d2821 is already in the feature database.  Skipping it!
-2024-11-12 14:27:16,770 - INFO - number of supporting files: 1
-2024-11-12 14:27:16,770 - INFO - supporting data file UUID: bae2da57-6a69-483e-95bc-b77f72ebfba8.
-2024-11-12 14:27:16,770 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz.
-2024-11-12 14:27:16,770 - INFO - assuming fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz is an FCIDUMP file.
-2024-11-12 14:27:16,771 - INFO - accessing Hamiltonian_features.csv...
-2024-11-12 14:27:16,775 - INFO - number of entries in database:  30
-2024-11-12 14:27:16,775 - INFO - FCIDUMP UUID bae2da57-6a69-483e-95bc-b77f72ebfba8 is already in the feature database.  Skipping it!
-2024-11-12 14:27:16,775 - INFO - number of supporting files: 1
-2024-11-12 14:27:16,776 - INFO - supporting data file UUID: 72343006-774e-4192-b481-fa840ed25573.
-2024-11-12 14:27:16,776 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz.
-2024-11-12 14:27:16,776 - INFO - assuming fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz is an FCIDUMP file.
-2024-11-12 14:27:16,776 - INFO - accessing Hamiltonian_features.csv...
-2024-11-12 14:27:16,780 - INFO - number of entries in database:  30
-2024-11-12 14:27:16,780 - INFO - FCIDUMP UUID 72343006-774e-4192-b481-fa840ed25573 is already in the feature database.  Skipping it!
-2024-11-12 14:27:16,780 - INFO - number of supporting files: 1
-2024-11-12 14:27:16,781 - INFO - supporting data file UUID: ea55abec-8253-445d-85fa-914948b5e5a5.
-2024-11-12 14:27:16,781 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz.
-2024-11-12 14:27:16,781 - INFO - assuming fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz is an FCIDUMP file.
-2024-11-12 14:27:16,781 - INFO - accessing Hamiltonian_features.csv...
-2024-11-12 14:27:16,785 - INFO - number of entries in database:  30
-2024-11-12 14:27:16,785 - INFO - FCIDUMP UUID ea55abec-8253-445d-85fa-914948b5e5a5 is already in the feature database.  Skipping it!
-2024-11-12 14:27:16,786 - INFO - parsing ../problem_instances/problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
-2024-11-12 14:27:16,786 - INFO - problem_instance UUID: 664ec8e4-09d5-41cc-6266-ddb26219366f
-2024-11-12 14:27:16,786 - INFO - problem_instance short name: mo_n2
-2024-11-12 14:27:16,786 - INFO - contains 4 associated Hamiltonians.
-2024-11-12 14:27:16,786 - INFO - number of supporting files: 1
-2024-11-12 14:27:16,787 - INFO - supporting data file UUID: 23aa47ca-9afe-4086-bd97-75de310e033e.
-2024-11-12 14:27:16,787 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz.
-2024-11-12 14:27:16,787 - INFO - assuming fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz is an FCIDUMP file.
-2024-11-12 14:27:16,787 - INFO - accessing Hamiltonian_features.csv...
-2024-11-12 14:27:16,791 - INFO - number of entries in database:  30
-2024-11-12 14:27:16,791 - INFO - FCIDUMP UUID 23aa47ca-9afe-4086-bd97-75de310e033e is already in the feature database.  Skipping it!
-2024-11-12 14:27:16,791 - INFO - number of supporting files: 1
-2024-11-12 14:27:16,791 - INFO - supporting data file UUID: e10bd99a-435c-41cd-84f1-41bd67890fc7.
-2024-11-12 14:27:16,791 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.gz.
-2024-11-12 14:27:16,792 - INFO - assuming fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.gz is an FCIDUMP file.
-2024-11-12 14:27:16,792 - INFO - accessing Hamiltonian_features.csv...
-2024-11-12 14:27:16,795 - INFO - number of entries in database:  30
-2024-11-12 14:27:16,796 - INFO - FCIDUMP UUID e10bd99a-435c-41cd-84f1-41bd67890fc7 is already in the feature database.  Skipping it!
-2024-11-12 14:27:16,796 - INFO - number of supporting files: 1
-2024-11-12 14:27:16,796 - INFO - supporting data file UUID: b71baf3c-d5f0-4f8d-aead-648ba69a058e.
-2024-11-12 14:27:16,796 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.gz.
-2024-11-12 14:27:16,796 - INFO - assuming fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.gz is an FCIDUMP file.
-2024-11-12 14:27:16,796 - INFO - accessing Hamiltonian_features.csv...
-2024-11-12 14:27:16,800 - INFO - number of entries in database:  30
-2024-11-12 14:27:16,800 - INFO - FCIDUMP UUID b71baf3c-d5f0-4f8d-aead-648ba69a058e is already in the feature database.  Skipping it!
-2024-11-12 14:27:16,801 - INFO - number of supporting files: 1
-2024-11-12 14:27:16,801 - INFO - supporting data file UUID: 77c12db8-c32e-4f88-8552-9762a0fff763.
-2024-11-12 14:27:16,801 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz.
-2024-11-12 14:27:16,801 - INFO - assuming fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz is an FCIDUMP file.
-2024-11-12 14:27:16,801 - INFO - accessing Hamiltonian_features.csv...
-2024-11-12 14:27:16,805 - INFO - number of entries in database:  30
-2024-11-12 14:27:16,805 - INFO - FCIDUMP UUID 77c12db8-c32e-4f88-8552-9762a0fff763 is already in the feature database.  Skipping it!
-2024-11-12 14:27:16,806 - INFO - parsing ../problem_instances/problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
-2024-11-12 14:27:16,806 - INFO - problem_instance UUID: 7213642b-5f16-48be-d5e5-2bc42ebb8526
-2024-11-12 14:27:16,807 - INFO - problem_instance short name: ru_mono
-2024-11-12 14:27:16,807 - INFO - contains 6 associated Hamiltonians.
-2024-11-12 14:27:16,807 - INFO - number of supporting files: 1
-2024-11-12 14:27:16,807 - INFO - supporting data file UUID: cb60079d-5a30-4e3a-89d5-dbe95822df5e.
-2024-11-12 14:27:16,807 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz.
-2024-11-12 14:27:16,808 - INFO - assuming fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz is an FCIDUMP file.
-2024-11-12 14:27:16,808 - INFO - accessing Hamiltonian_features.csv...
-2024-11-12 14:27:16,812 - INFO - number of entries in database:  30
-2024-11-12 14:27:16,812 - INFO - FCIDUMP UUID cb60079d-5a30-4e3a-89d5-dbe95822df5e is already in the feature database.  Skipping it!
-2024-11-12 14:27:16,812 - INFO - number of supporting files: 1
-2024-11-12 14:27:16,812 - INFO - supporting data file UUID: 4811297e-a8df-4150-9d4d-376fd0c6e9cd.
-2024-11-12 14:27:16,813 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz.
-2024-11-12 14:27:16,813 - INFO - assuming fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz is an FCIDUMP file.
-2024-11-12 14:27:16,813 - INFO - accessing Hamiltonian_features.csv...
-2024-11-12 14:27:16,817 - INFO - number of entries in database:  30
-2024-11-12 14:27:16,817 - INFO - FCIDUMP UUID 4811297e-a8df-4150-9d4d-376fd0c6e9cd is already in the feature database.  Skipping it!
-2024-11-12 14:27:16,817 - INFO - number of supporting files: 1
-2024-11-12 14:27:16,818 - INFO - supporting data file UUID: 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.
-2024-11-12 14:27:16,818 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz.
-2024-11-12 14:27:16,818 - INFO - assuming fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz is an FCIDUMP file.
-2024-11-12 14:27:16,818 - INFO - accessing Hamiltonian_features.csv...
-2024-11-12 14:27:16,822 - INFO - number of entries in database:  30
-2024-11-12 14:27:16,823 - INFO - FCIDUMP UUID 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b is already in the feature database.  Skipping it!
-2024-11-12 14:27:16,823 - INFO - number of supporting files: 1
-2024-11-12 14:27:16,823 - INFO - supporting data file UUID: a2417602-4e97-4395-b3f0-1e29262c8053.
-2024-11-12 14:27:16,823 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz.
-2024-11-12 14:27:16,823 - INFO - assuming fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz is an FCIDUMP file.
-2024-11-12 14:27:16,824 - INFO - accessing Hamiltonian_features.csv...
-2024-11-12 14:27:16,828 - INFO - number of entries in database:  30
-2024-11-12 14:27:16,828 - INFO - FCIDUMP UUID a2417602-4e97-4395-b3f0-1e29262c8053 is already in the feature database.  Skipping it!
-2024-11-12 14:27:16,828 - INFO - number of supporting files: 1
-2024-11-12 14:27:16,828 - INFO - supporting data file UUID: 51f7d629-9a0e-4688-8562-59a5f0c0a404.
-2024-11-12 14:27:16,828 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz.
-2024-11-12 14:27:16,829 - INFO - assuming fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz is an FCIDUMP file.
-2024-11-12 14:27:16,829 - INFO - accessing Hamiltonian_features.csv...
-2024-11-12 14:27:16,832 - INFO - number of entries in database:  30
-2024-11-12 14:27:16,833 - INFO - FCIDUMP UUID 51f7d629-9a0e-4688-8562-59a5f0c0a404 is already in the feature database.  Skipping it!
-2024-11-12 14:27:16,833 - INFO - number of supporting files: 1
-2024-11-12 14:27:16,833 - INFO - supporting data file UUID: 7be1766a-b3f7-4779-9a69-f4358645831b.
-2024-11-12 14:27:16,833 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz.
-2024-11-12 14:27:16,833 - INFO - assuming fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz is an FCIDUMP file.
-2024-11-12 14:27:16,834 - INFO - accessing Hamiltonian_features.csv...
-2024-11-12 14:27:16,837 - INFO - number of entries in database:  30
-2024-11-12 14:27:16,838 - INFO - FCIDUMP UUID 7be1766a-b3f7-4779-9a69-f4358645831b is already in the feature database.  Skipping it!
-2024-11-12 14:27:16,838 - INFO - parsing ../problem_instances/problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
-2024-11-12 14:27:16,838 - INFO - problem_instance UUID: 90d4e4fc-1216-4846-b45f-198c0530e29b
-2024-11-12 14:27:16,838 - INFO - problem_instance short name: mo2_n2
-2024-11-12 14:27:16,839 - INFO - contains 3 associated Hamiltonians.
-2024-11-12 14:27:16,839 - INFO - number of supporting files: 1
-2024-11-12 14:27:16,839 - INFO - supporting data file UUID: 09c3ddd5-0187-46e8-95c3-157c470cb69a.
-2024-11-12 14:27:16,839 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.13_1_lut_ts_noncan_0.2_new.09c3ddd5-0187-46e8-95c3-157c470cb69a.gz.
-2024-11-12 14:27:16,839 - INFO - assuming fcidump.13_1_lut_ts_noncan_0.2_new.09c3ddd5-0187-46e8-95c3-157c470cb69a.gz is an FCIDUMP file.
-2024-11-12 14:27:16,839 - INFO - accessing Hamiltonian_features.csv...
-2024-11-12 14:27:16,843 - INFO - number of entries in database:  30
-2024-11-12 14:27:16,844 - INFO - FCIDUMP UUID 09c3ddd5-0187-46e8-95c3-157c470cb69a not found in feature database.  Processing...
-2024-11-12 14:27:16,844 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.13_1_lut_ts_noncan_0.2_new.09c3ddd5-0187-46e8-95c3-157c470cb69a.gz...
-2024-11-12 14:27:16,889 - INFO - Connected (version 2.0, client 0)
-2024-11-12 14:27:17,399 - INFO - Authentication (publickey) successful!
-2024-11-12 14:27:17,419 - INFO - [chan 0] Opened sftp connection (server version 3)
-2024-11-12 14:27:21,696 - INFO - [chan 0] sftp session closed.
-2024-11-12 14:27:21,697 - INFO - File fetched successfully from sftp.l3harris.com
-2024-11-12 14:27:21,697 - INFO - decompressing file fcidump.13_1_lut_ts_noncan_0.2_new.09c3ddd5-0187-46e8-95c3-157c470cb69a.gz...
-2024-11-12 14:27:22,800 - INFO - ===============================================
-2024-11-12 14:27:22,800 - INFO - calculating Hamiltonian features...
-2024-11-12 14:27:22,800 - INFO - reading data from fcidump.13_1_lut_ts_noncan_0.2_new.09c3ddd5-0187-46e8-95c3-157c470cb69a
-2024-11-12 14:27:31,481 - INFO - finished reading FCIDUMP data.
-2024-11-12 14:27:31,481 - INFO - data['NORB']: 69
-2024-11-12 14:27:31,481 - INFO - len(data['H1']): 69
-2024-11-12 14:27:31,482 - INFO - ao2mo.restore...
-2024-11-12 14:27:31,576 - INFO - done.
-2024-11-12 14:27:31,577 - INFO - QuarticDirac(eri_4d, h1, norb)...
-2024-11-12 14:27:31,577 - INFO - done.
-2024-11-12 14:27:31,577 - INFO - majorana_operator_from_quartic(quartic_fermion)...
-2024-11-12 16:03:56,729 - INFO - done.
-2024-11-12 16:03:56,729 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
-2024-11-12 16:13:24,661 - INFO - done.
-2024-11-12 16:13:24,661 - INFO - compute_hypergraph_ham_features(pauli_data)...
-2024-11-12 16:14:30,806 - INFO - done.
-2024-11-12 16:14:30,806 - INFO - double_factorization_from_quartic(quartic_fermion)...
-2024-11-12 16:14:37,435 - INFO - done.
-2024-11-12 16:14:37,435 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
-2024-11-12 16:14:37,435 - INFO - done.
-2024-11-12 16:14:37,436 - INFO - Compute FCI determinant dimension using binomial coefficients...
-2024-11-12 16:14:37,436 - INFO - done.
-2024-11-12 16:14:42,086 - INFO - Hamiltonian features calculation run time (seconds): 6439.28634
-2024-11-12 16:14:42,087 - INFO - wrote df_eigs to file: df_eigs.09c3ddd5-0187-46e8-95c3-157c470cb69a.bin
-2024-11-12 16:14:42,087 - INFO - deleting file fcidump.13_1_lut_ts_noncan_0.2_new.09c3ddd5-0187-46e8-95c3-157c470cb69a.
-2024-11-12 16:14:42,101 - INFO - appending data to file Hamiltonian_features.csv
-2024-11-12 16:14:42,104 - INFO - number of supporting files: 1
-2024-11-12 16:14:42,104 - INFO - supporting data file UUID: f36a9dbc-c34a-401f-8ea6-dc996d785edf.
-2024-11-12 16:14:42,104 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.14_1_lut_prod_noncan_0.2_new.f36a9dbc-c34a-401f-8ea6-dc996d785edf.gz.
-2024-11-12 16:14:42,104 - INFO - assuming fcidump.14_1_lut_prod_noncan_0.2_new.f36a9dbc-c34a-401f-8ea6-dc996d785edf.gz is an FCIDUMP file.
-2024-11-12 16:14:42,104 - INFO - accessing Hamiltonian_features.csv...
-2024-11-12 16:14:42,108 - INFO - number of entries in database:  31
-2024-11-12 16:14:42,108 - INFO - FCIDUMP UUID f36a9dbc-c34a-401f-8ea6-dc996d785edf not found in feature database.  Processing...
-2024-11-12 16:14:42,108 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.14_1_lut_prod_noncan_0.2_new.f36a9dbc-c34a-401f-8ea6-dc996d785edf.gz...
-2024-11-12 16:14:42,151 - INFO - Connected (version 2.0, client 0)
-2024-11-12 16:14:42,664 - INFO - Authentication (publickey) successful!
-2024-11-12 16:14:42,678 - INFO - [chan 0] Opened sftp connection (server version 3)
-2024-11-12 16:14:47,268 - INFO - [chan 0] sftp session closed.
-2024-11-12 16:14:47,269 - INFO - File fetched successfully from sftp.l3harris.com
-2024-11-12 16:14:47,269 - INFO - decompressing file fcidump.14_1_lut_prod_noncan_0.2_new.f36a9dbc-c34a-401f-8ea6-dc996d785edf.gz...
-2024-11-12 16:14:48,178 - INFO - ===============================================
-2024-11-12 16:14:48,178 - INFO - calculating Hamiltonian features...
-2024-11-12 16:14:48,178 - INFO - reading data from fcidump.14_1_lut_prod_noncan_0.2_new.f36a9dbc-c34a-401f-8ea6-dc996d785edf
-2024-11-12 16:14:55,211 - INFO - finished reading FCIDUMP data.
-2024-11-12 16:14:55,212 - INFO - data['NORB']: 70
-2024-11-12 16:14:55,212 - INFO - len(data['H1']): 70
-2024-11-12 16:14:55,212 - INFO - ao2mo.restore...
-2024-11-12 16:14:55,252 - INFO - done.
-2024-11-12 16:14:55,252 - INFO - QuarticDirac(eri_4d, h1, norb)...
-2024-11-12 16:14:55,252 - INFO - done.
-2024-11-12 16:14:55,252 - INFO - majorana_operator_from_quartic(quartic_fermion)...
-2024-11-12 17:53:55,700 - INFO - done.
-2024-11-12 17:53:55,700 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
-2024-11-12 18:03:48,450 - INFO - done.
-2024-11-12 18:03:48,450 - INFO - compute_hypergraph_ham_features(pauli_data)...
-2024-11-12 18:04:50,077 - INFO - done.
-2024-11-12 18:04:50,077 - INFO - double_factorization_from_quartic(quartic_fermion)...
-2024-11-12 18:04:56,642 - INFO - done.
-2024-11-12 18:04:56,642 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
-2024-11-12 18:04:56,642 - INFO - done.
-2024-11-12 18:04:56,643 - INFO - Compute FCI determinant dimension using binomial coefficients...
-2024-11-12 18:04:56,643 - INFO - done.
-2024-11-12 18:05:01,668 - INFO - Hamiltonian features calculation run time (seconds): 6613.489817
-2024-11-12 18:05:01,669 - INFO - wrote df_eigs to file: df_eigs.f36a9dbc-c34a-401f-8ea6-dc996d785edf.bin
-2024-11-12 18:05:01,670 - INFO - deleting file fcidump.14_1_lut_prod_noncan_0.2_new.f36a9dbc-c34a-401f-8ea6-dc996d785edf.
-2024-11-12 18:05:01,692 - INFO - appending data to file Hamiltonian_features.csv
-2024-11-12 18:05:01,694 - INFO - number of supporting files: 1
-2024-11-12 18:05:01,694 - INFO - supporting data file UUID: 9cba211b-820c-4ad4-a050-336e8049e1c7.
-2024-11-12 18:05:01,694 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.15_1_lut_react_noncan_0.2_new.9cba211b-820c-4ad4-a050-336e8049e1c7.gz.
-2024-11-12 18:05:01,694 - INFO - assuming fcidump.15_1_lut_react_noncan_0.2_new.9cba211b-820c-4ad4-a050-336e8049e1c7.gz is an FCIDUMP file.
-2024-11-12 18:05:01,694 - INFO - accessing Hamiltonian_features.csv...
-2024-11-12 18:05:01,698 - INFO - number of entries in database:  32
-2024-11-12 18:05:01,698 - INFO - FCIDUMP UUID 9cba211b-820c-4ad4-a050-336e8049e1c7 not found in feature database.  Processing...
-2024-11-12 18:05:01,698 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.15_1_lut_react_noncan_0.2_new.9cba211b-820c-4ad4-a050-336e8049e1c7.gz...
-2024-11-12 18:05:01,742 - INFO - Connected (version 2.0, client 0)
-2024-11-12 18:05:02,257 - INFO - Authentication (publickey) successful!
-2024-11-12 18:05:02,279 - INFO - [chan 0] Opened sftp connection (server version 3)
-2024-11-12 18:05:06,414 - INFO - [chan 0] sftp session closed.
-2024-11-12 18:05:06,414 - INFO - File fetched successfully from sftp.l3harris.com
-2024-11-12 18:05:06,414 - INFO - decompressing file fcidump.15_1_lut_react_noncan_0.2_new.9cba211b-820c-4ad4-a050-336e8049e1c7.gz...
-2024-11-12 18:05:07,212 - INFO - ===============================================
-2024-11-12 18:05:07,213 - INFO - calculating Hamiltonian features...
-2024-11-12 18:05:07,213 - INFO - reading data from fcidump.15_1_lut_react_noncan_0.2_new.9cba211b-820c-4ad4-a050-336e8049e1c7
-2024-11-12 18:05:13,854 - INFO - finished reading FCIDUMP data.
-2024-11-12 18:05:13,855 - INFO - data['NORB']: 69
-2024-11-12 18:05:13,855 - INFO - len(data['H1']): 69
-2024-11-12 18:05:13,855 - INFO - ao2mo.restore...
-2024-11-12 18:05:13,890 - INFO - done.
-2024-11-12 18:05:13,890 - INFO - QuarticDirac(eri_4d, h1, norb)...
-2024-11-12 18:05:13,890 - INFO - done.
-2024-11-12 18:05:13,890 - INFO - majorana_operator_from_quartic(quartic_fermion)...
-2024-11-12 19:39:21,433 - INFO - done.
-2024-11-12 19:39:21,433 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
-2024-11-12 19:48:40,036 - INFO - done.
-2024-11-12 19:48:40,036 - INFO - compute_hypergraph_ham_features(pauli_data)...
-2024-11-12 19:49:39,071 - INFO - done.
-2024-11-12 19:49:39,071 - INFO - double_factorization_from_quartic(quartic_fermion)...
-2024-11-12 19:49:44,781 - INFO - done.
-2024-11-12 19:49:44,782 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
-2024-11-12 19:49:44,782 - INFO - done.
-2024-11-12 19:49:44,782 - INFO - Compute FCI determinant dimension using binomial coefficients...
-2024-11-12 19:49:44,782 - INFO - done.
-2024-11-12 19:49:49,419 - INFO - Hamiltonian features calculation run time (seconds): 6282.206637
-2024-11-12 19:49:49,420 - INFO - wrote df_eigs to file: df_eigs.9cba211b-820c-4ad4-a050-336e8049e1c7.bin
-2024-11-12 19:49:49,420 - INFO - deleting file fcidump.15_1_lut_react_noncan_0.2_new.9cba211b-820c-4ad4-a050-336e8049e1c7.
-2024-11-12 19:49:49,439 - INFO - appending data to file Hamiltonian_features.csv
-2024-11-12 19:49:49,441 - INFO - parsing ../problem_instances/problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
-2024-11-12 19:49:49,449 - INFO - problem_instance UUID: 8a3787cc-d3d0-42a8-d9a9-7de2aed45208
-2024-11-12 19:49:49,449 - INFO - problem_instance short name: mo_n2_pincer
-2024-11-12 19:49:49,449 - INFO - contains 16 associated Hamiltonians.
-2024-11-12 19:49:49,449 - INFO - number of supporting files: 1
-2024-11-12 19:49:49,449 - INFO - supporting data file UUID: 4476d0ff-9618-4774-9619-e3f223249cea.
-2024-11-12 19:49:49,449 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.16_ts_1over4a_noncan_0.2_new.4476d0ff-9618-4774-9619-e3f223249cea.gz.
-2024-11-12 19:49:49,449 - INFO - assuming fcidump.16_ts_1over4a_noncan_0.2_new.4476d0ff-9618-4774-9619-e3f223249cea.gz is an FCIDUMP file.
-2024-11-12 19:49:49,449 - INFO - accessing Hamiltonian_features.csv...
-2024-11-12 19:49:49,453 - INFO - number of entries in database:  33
-2024-11-12 19:49:49,453 - INFO - FCIDUMP UUID 4476d0ff-9618-4774-9619-e3f223249cea not found in feature database.  Processing...
-2024-11-12 19:49:49,453 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.16_ts_1over4a_noncan_0.2_new.4476d0ff-9618-4774-9619-e3f223249cea.gz...
-2024-11-12 19:49:49,496 - INFO - Connected (version 2.0, client 0)
-2024-11-12 19:49:49,997 - INFO - Authentication (publickey) successful!
-2024-11-12 19:49:50,014 - INFO - [chan 0] Opened sftp connection (server version 3)
-2024-11-12 19:49:50,811 - INFO - [chan 0] sftp session closed.
-2024-11-12 19:49:50,811 - INFO - File fetched successfully from sftp.l3harris.com
-2024-11-12 19:49:50,811 - INFO - decompressing file fcidump.16_ts_1over4a_noncan_0.2_new.4476d0ff-9618-4774-9619-e3f223249cea.gz...
-2024-11-12 19:49:51,118 - INFO - ===============================================
-2024-11-12 19:49:51,119 - INFO - calculating Hamiltonian features...
-2024-11-12 19:49:51,119 - INFO - reading data from fcidump.16_ts_1over4a_noncan_0.2_new.4476d0ff-9618-4774-9619-e3f223249cea
-2024-11-12 19:49:53,885 - INFO - finished reading FCIDUMP data.
-2024-11-12 19:49:53,885 - INFO - data['NORB']: 55
-2024-11-12 19:49:53,885 - INFO - len(data['H1']): 55
-2024-11-12 19:49:53,885 - INFO - ao2mo.restore...
-2024-11-12 19:49:53,898 - INFO - done.
-2024-11-12 19:49:53,898 - INFO - QuarticDirac(eri_4d, h1, norb)...
-2024-11-12 19:49:53,898 - INFO - done.
-2024-11-12 19:49:53,898 - INFO - majorana_operator_from_quartic(quartic_fermion)...
-2024-11-12 20:27:24,591 - INFO - done.
-2024-11-12 20:27:24,591 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
-2024-11-12 20:30:49,934 - INFO - done.
-2024-11-12 20:30:49,935 - INFO - compute_hypergraph_ham_features(pauli_data)...
-2024-11-12 20:31:11,038 - INFO - done.
-2024-11-12 20:31:11,038 - INFO - double_factorization_from_quartic(quartic_fermion)...
-2024-11-12 20:31:12,571 - INFO - done.
-2024-11-12 20:31:12,572 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
-2024-11-12 20:31:12,572 - INFO - done.
-2024-11-12 20:31:12,572 - INFO - Compute FCI determinant dimension using binomial coefficients...
-2024-11-12 20:31:12,572 - INFO - done.
-2024-11-12 20:31:14,170 - INFO - Hamiltonian features calculation run time (seconds): 2483.051086
-2024-11-12 20:31:14,170 - INFO - wrote df_eigs to file: df_eigs.4476d0ff-9618-4774-9619-e3f223249cea.bin
-2024-11-12 20:31:14,170 - INFO - deleting file fcidump.16_ts_1over4a_noncan_0.2_new.4476d0ff-9618-4774-9619-e3f223249cea.
-2024-11-12 20:31:14,177 - INFO - appending data to file Hamiltonian_features.csv
-2024-11-12 20:31:14,184 - INFO - number of supporting files: 1
-2024-11-12 20:31:14,184 - INFO - supporting data file UUID: d74d0c01-8507-445b-bec1-f02bafbbfaab.
-2024-11-12 20:31:14,184 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.17_ts_1over4a_noncan_0.2_new.d74d0c01-8507-445b-bec1-f02bafbbfaab.gz.
-2024-11-12 20:31:14,184 - INFO - assuming fcidump.17_ts_1over4a_noncan_0.2_new.d74d0c01-8507-445b-bec1-f02bafbbfaab.gz is an FCIDUMP file.
-2024-11-12 20:31:14,184 - INFO - accessing Hamiltonian_features.csv...
-2024-11-12 20:31:14,188 - INFO - number of entries in database:  34
-2024-11-12 20:31:14,188 - INFO - FCIDUMP UUID d74d0c01-8507-445b-bec1-f02bafbbfaab not found in feature database.  Processing...
-2024-11-12 20:31:14,189 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.17_ts_1over4a_noncan_0.2_new.d74d0c01-8507-445b-bec1-f02bafbbfaab.gz...
-2024-11-12 20:31:14,233 - INFO - Connected (version 2.0, client 0)
-2024-11-12 20:31:14,744 - INFO - Authentication (publickey) successful!
-2024-11-12 20:31:14,766 - INFO - [chan 0] Opened sftp connection (server version 3)
-2024-11-12 20:31:19,416 - INFO - [chan 0] sftp session closed.
-2024-11-12 20:31:19,417 - INFO - File fetched successfully from sftp.l3harris.com
-2024-11-12 20:31:19,417 - INFO - decompressing file fcidump.17_ts_1over4a_noncan_0.2_new.d74d0c01-8507-445b-bec1-f02bafbbfaab.gz...
-2024-11-12 20:31:20,243 - INFO - ===============================================
-2024-11-12 20:31:20,243 - INFO - calculating Hamiltonian features...
-2024-11-12 20:31:20,243 - INFO - reading data from fcidump.17_ts_1over4a_noncan_0.2_new.d74d0c01-8507-445b-bec1-f02bafbbfaab
-2024-11-12 20:31:26,983 - INFO - finished reading FCIDUMP data.
-2024-11-12 20:31:26,983 - INFO - data['NORB']: 70
-2024-11-12 20:31:26,983 - INFO - len(data['H1']): 70
-2024-11-12 20:31:26,983 - INFO - ao2mo.restore...
-2024-11-12 20:31:27,017 - INFO - done.
-2024-11-12 20:31:27,017 - INFO - QuarticDirac(eri_4d, h1, norb)...
-2024-11-12 20:31:27,017 - INFO - done.
-2024-11-12 20:31:27,017 - INFO - majorana_operator_from_quartic(quartic_fermion)...
-2024-11-12 22:10:25,844 - INFO - done.
-2024-11-12 22:10:25,845 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
-2024-11-12 22:20:26,213 - INFO - done.
-2024-11-12 22:20:26,214 - INFO - compute_hypergraph_ham_features(pauli_data)...
-2024-11-12 22:21:34,657 - INFO - done.
-2024-11-12 22:21:34,657 - INFO - double_factorization_from_quartic(quartic_fermion)...
-2024-11-12 22:21:40,580 - INFO - done.
-2024-11-12 22:21:40,580 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
-2024-11-12 22:21:40,580 - INFO - done.
-2024-11-12 22:21:40,580 - INFO - Compute FCI determinant dimension using binomial coefficients...
-2024-11-12 22:21:40,581 - INFO - done.
-2024-11-12 22:21:45,579 - INFO - Hamiltonian features calculation run time (seconds): 6625.335326
-2024-11-12 22:21:45,579 - INFO - wrote df_eigs to file: df_eigs.d74d0c01-8507-445b-bec1-f02bafbbfaab.bin
-2024-11-12 22:21:45,582 - INFO - deleting file fcidump.17_ts_1over4a_noncan_0.2_new.d74d0c01-8507-445b-bec1-f02bafbbfaab.
-2024-11-12 22:21:45,600 - INFO - appending data to file Hamiltonian_features.csv
-2024-11-12 22:21:45,602 - INFO - number of supporting files: 1
-2024-11-12 22:21:45,602 - INFO - supporting data file UUID: f6516937-6182-4dae-a39c-f94c0d72bf70.
-2024-11-12 22:21:45,602 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.18_I_noncan_0.2_new.f6516937-6182-4dae-a39c-f94c0d72bf70.gz.
-2024-11-12 22:21:45,602 - INFO - assuming fcidump.18_I_noncan_0.2_new.f6516937-6182-4dae-a39c-f94c0d72bf70.gz is an FCIDUMP file.
-2024-11-12 22:21:45,602 - INFO - accessing Hamiltonian_features.csv...
-2024-11-12 22:21:45,606 - INFO - number of entries in database:  35
-2024-11-12 22:21:45,606 - INFO - FCIDUMP UUID f6516937-6182-4dae-a39c-f94c0d72bf70 not found in feature database.  Processing...
-2024-11-12 22:21:45,606 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.18_I_noncan_0.2_new.f6516937-6182-4dae-a39c-f94c0d72bf70.gz...
-2024-11-12 22:21:45,650 - INFO - Connected (version 2.0, client 0)
-2024-11-12 22:21:46,168 - INFO - Authentication (publickey) successful!
-2024-11-12 22:21:46,181 - INFO - [chan 0] Opened sftp connection (server version 3)
-2024-11-12 22:21:47,125 - INFO - [chan 0] sftp session closed.
-2024-11-12 22:21:47,125 - INFO - File fetched successfully from sftp.l3harris.com
-2024-11-12 22:21:47,125 - INFO - decompressing file fcidump.18_I_noncan_0.2_new.f6516937-6182-4dae-a39c-f94c0d72bf70.gz...
-2024-11-12 22:21:47,452 - INFO - ===============================================
-2024-11-12 22:21:47,452 - INFO - calculating Hamiltonian features...
-2024-11-12 22:21:47,452 - INFO - reading data from fcidump.18_I_noncan_0.2_new.f6516937-6182-4dae-a39c-f94c0d72bf70
-2024-11-12 22:21:50,001 - INFO - finished reading FCIDUMP data.
-2024-11-12 22:21:50,002 - INFO - data['NORB']: 55
-2024-11-12 22:21:50,002 - INFO - len(data['H1']): 55
-2024-11-12 22:21:50,002 - INFO - ao2mo.restore...
-2024-11-12 22:21:50,016 - INFO - done.
-2024-11-12 22:21:50,016 - INFO - QuarticDirac(eri_4d, h1, norb)...
-2024-11-12 22:21:50,016 - INFO - done.
-2024-11-12 22:21:50,016 - INFO - majorana_operator_from_quartic(quartic_fermion)...
-2024-11-12 22:58:54,999 - INFO - done.
-2024-11-12 22:58:55,000 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
-2024-11-12 23:02:19,453 - INFO - done.
-2024-11-12 23:02:19,453 - INFO - compute_hypergraph_ham_features(pauli_data)...
-2024-11-12 23:02:37,182 - INFO - done.
-2024-11-12 23:02:37,183 - INFO - double_factorization_from_quartic(quartic_fermion)...
-2024-11-12 23:02:38,751 - INFO - done.
-2024-11-12 23:02:38,752 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
-2024-11-12 23:02:38,752 - INFO - done.
-2024-11-12 23:02:38,752 - INFO - Compute FCI determinant dimension using binomial coefficients...
-2024-11-12 23:02:38,752 - INFO - done.
-2024-11-12 23:02:40,505 - INFO - Hamiltonian features calculation run time (seconds): 2453.05268
-2024-11-12 23:02:40,505 - INFO - wrote df_eigs to file: df_eigs.f6516937-6182-4dae-a39c-f94c0d72bf70.bin
-2024-11-12 23:02:40,505 - INFO - deleting file fcidump.18_I_noncan_0.2_new.f6516937-6182-4dae-a39c-f94c0d72bf70.
-2024-11-12 23:02:40,512 - INFO - appending data to file Hamiltonian_features.csv
-2024-11-12 23:02:40,520 - INFO - number of supporting files: 1
-2024-11-12 23:02:40,520 - INFO - supporting data file UUID: 53abfc75-37a3-440c-a023-6e4cbffecd6a.
-2024-11-12 23:02:40,520 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.19_I_noncan_0.2_new.53abfc75-37a3-440c-a023-6e4cbffecd6a.gz.
-2024-11-12 23:02:40,520 - INFO - assuming fcidump.19_I_noncan_0.2_new.53abfc75-37a3-440c-a023-6e4cbffecd6a.gz is an FCIDUMP file.
-2024-11-12 23:02:40,520 - INFO - accessing Hamiltonian_features.csv...
-2024-11-12 23:02:40,525 - INFO - number of entries in database:  36
-2024-11-12 23:02:40,525 - INFO - FCIDUMP UUID 53abfc75-37a3-440c-a023-6e4cbffecd6a not found in feature database.  Processing...
-2024-11-12 23:02:40,525 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.19_I_noncan_0.2_new.53abfc75-37a3-440c-a023-6e4cbffecd6a.gz...
-2024-11-12 23:02:40,567 - INFO - Connected (version 2.0, client 0)
-2024-11-12 23:02:41,070 - INFO - Authentication (publickey) successful!
-2024-11-12 23:02:41,085 - INFO - [chan 0] Opened sftp connection (server version 3)
-2024-11-12 23:02:45,414 - INFO - [chan 0] sftp session closed.
-2024-11-12 23:02:45,414 - INFO - File fetched successfully from sftp.l3harris.com
-2024-11-12 23:02:45,414 - INFO - decompressing file fcidump.19_I_noncan_0.2_new.53abfc75-37a3-440c-a023-6e4cbffecd6a.gz...
-2024-11-12 23:02:46,177 - INFO - ===============================================
-2024-11-12 23:02:46,177 - INFO - calculating Hamiltonian features...
-2024-11-12 23:02:46,177 - INFO - reading data from fcidump.19_I_noncan_0.2_new.53abfc75-37a3-440c-a023-6e4cbffecd6a
-2024-11-12 23:02:52,677 - INFO - finished reading FCIDUMP data.
-2024-11-12 23:02:52,677 - INFO - data['NORB']: 69
-2024-11-12 23:02:52,677 - INFO - len(data['H1']): 69
-2024-11-12 23:02:52,677 - INFO - ao2mo.restore...
-2024-11-12 23:02:52,715 - INFO - done.
-2024-11-12 23:02:52,716 - INFO - QuarticDirac(eri_4d, h1, norb)...
-2024-11-12 23:02:52,716 - INFO - done.
-2024-11-12 23:02:52,716 - INFO - majorana_operator_from_quartic(quartic_fermion)...
-2024-11-13 00:38:41,455 - INFO - done.
-2024-11-13 00:38:41,456 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
-2024-11-13 00:48:25,224 - INFO - done.
-2024-11-13 00:48:25,224 - INFO - compute_hypergraph_ham_features(pauli_data)...
-2024-11-13 00:49:31,107 - INFO - done.
-2024-11-13 00:49:31,107 - INFO - double_factorization_from_quartic(quartic_fermion)...
-2024-11-13 00:49:37,746 - INFO - done.
-2024-11-13 00:49:37,746 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
-2024-11-13 00:49:37,747 - INFO - done.
-2024-11-13 00:49:37,747 - INFO - Compute FCI determinant dimension using binomial coefficients...
-2024-11-13 00:49:37,747 - INFO - done.
-2024-11-13 00:49:42,642 - INFO - Hamiltonian features calculation run time (seconds): 6416.465557
-2024-11-13 00:49:42,643 - INFO - wrote df_eigs to file: df_eigs.53abfc75-37a3-440c-a023-6e4cbffecd6a.bin
-2024-11-13 00:49:42,643 - INFO - deleting file fcidump.19_I_noncan_0.2_new.53abfc75-37a3-440c-a023-6e4cbffecd6a.
-2024-11-13 00:49:42,662 - INFO - appending data to file Hamiltonian_features.csv
-2024-11-13 00:49:42,664 - INFO - number of supporting files: 1
-2024-11-13 00:49:42,665 - INFO - supporting data file UUID: 3527a125-6e74-4df9-a9ac-ebba7d8b84ff.
-2024-11-13 00:49:42,665 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz.
-2024-11-13 00:49:42,665 - INFO - assuming fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz is an FCIDUMP file.
-2024-11-13 00:49:42,665 - INFO - accessing Hamiltonian_features.csv...
-2024-11-13 00:49:42,670 - INFO - number of entries in database:  37
-2024-11-13 00:49:42,670 - INFO - FCIDUMP UUID 3527a125-6e74-4df9-a9ac-ebba7d8b84ff not found in feature database.  Processing...
-2024-11-13 00:49:42,670 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz...
-2024-11-13 00:49:42,713 - INFO - Connected (version 2.0, client 0)
-2024-11-13 00:49:43,243 - INFO - Authentication (publickey) successful!
-2024-11-13 00:49:43,257 - INFO - [chan 0] Opened sftp connection (server version 3)
-2024-11-13 00:49:43,364 - INFO - [chan 0] sftp session closed.
-2024-11-13 00:49:43,365 - INFO - File fetched successfully from sftp.l3harris.com
-2024-11-13 00:49:43,365 - INFO - decompressing file fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz...
-2024-11-13 00:49:43,402 - INFO - ===============================================
-2024-11-13 00:49:43,402 - INFO - calculating Hamiltonian features...
-2024-11-13 00:49:43,402 - INFO - reading data from fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff
-2024-11-13 00:49:43,675 - INFO - finished reading FCIDUMP data.
-2024-11-13 00:49:43,675 - INFO - data['NORB']: 31
-2024-11-13 00:49:43,675 - INFO - len(data['H1']): 31
-2024-11-13 00:49:43,675 - INFO - ao2mo.restore...
-2024-11-13 00:49:43,677 - INFO - done.
-2024-11-13 00:49:43,677 - INFO - QuarticDirac(eri_4d, h1, norb)...
-2024-11-13 00:49:43,677 - INFO - done.
-2024-11-13 00:49:43,677 - INFO - majorana_operator_from_quartic(quartic_fermion)...
-2024-11-13 00:53:35,609 - INFO - done.
-2024-11-13 00:53:35,610 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
-2024-11-13 00:53:54,210 - INFO - done.
-2024-11-13 00:53:54,210 - INFO - compute_hypergraph_ham_features(pauli_data)...
-2024-11-13 00:53:55,438 - INFO - done.
-2024-11-13 00:53:55,438 - INFO - double_factorization_from_quartic(quartic_fermion)...
-2024-11-13 00:53:55,523 - INFO - done.
-2024-11-13 00:53:55,523 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
-2024-11-13 00:53:55,523 - INFO - done.
-2024-11-13 00:53:55,523 - INFO - Compute FCI determinant dimension using binomial coefficients...
-2024-11-13 00:53:55,523 - INFO - done.
-2024-11-13 00:53:55,656 - INFO - Hamiltonian features calculation run time (seconds): 252.253423
-2024-11-13 00:53:55,656 - INFO - wrote df_eigs to file: df_eigs.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.bin
-2024-11-13 00:53:55,656 - INFO - deleting file fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.
-2024-11-13 00:53:55,657 - INFO - appending data to file Hamiltonian_features.csv
-2024-11-13 00:53:55,661 - INFO - number of supporting files: 1
-2024-11-13 00:53:55,661 - INFO - supporting data file UUID: 7fc6d81a-8e1c-436f-ade2-93aed1dfee42.
-2024-11-13 00:53:55,661 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz.
-2024-11-13 00:53:55,662 - INFO - assuming fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz is an FCIDUMP file.
-2024-11-13 00:53:55,662 - INFO - accessing Hamiltonian_features.csv...
-2024-11-13 00:53:55,666 - INFO - number of entries in database:  38
-2024-11-13 00:53:55,666 - INFO - FCIDUMP UUID 7fc6d81a-8e1c-436f-ade2-93aed1dfee42 not found in feature database.  Processing...
-2024-11-13 00:53:55,666 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz...
-2024-11-13 00:53:55,708 - INFO - Connected (version 2.0, client 0)
-2024-11-13 00:53:56,225 - INFO - Authentication (publickey) successful!
-2024-11-13 00:53:56,239 - INFO - [chan 0] Opened sftp connection (server version 3)
-2024-11-13 00:53:56,532 - INFO - [chan 0] sftp session closed.
-2024-11-13 00:53:56,532 - INFO - File fetched successfully from sftp.l3harris.com
-2024-11-13 00:53:56,533 - INFO - decompressing file fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz...
-2024-11-13 00:53:56,692 - INFO - ===============================================
-2024-11-13 00:53:56,692 - INFO - calculating Hamiltonian features...
-2024-11-13 00:53:56,692 - INFO - reading data from fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42
-2024-11-13 00:53:58,039 - INFO - finished reading FCIDUMP data.
-2024-11-13 00:53:58,039 - INFO - data['NORB']: 45
-2024-11-13 00:53:58,039 - INFO - len(data['H1']): 45
-2024-11-13 00:53:58,039 - INFO - ao2mo.restore...
-2024-11-13 00:53:58,045 - INFO - done.
-2024-11-13 00:53:58,045 - INFO - QuarticDirac(eri_4d, h1, norb)...
-2024-11-13 00:53:58,045 - INFO - done.
-2024-11-13 00:53:58,045 - INFO - majorana_operator_from_quartic(quartic_fermion)...
-2024-11-13 01:11:22,153 - INFO - done.
-2024-11-13 01:11:22,153 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
-2024-11-13 01:12:52,096 - INFO - done.
-2024-11-13 01:12:52,096 - INFO - compute_hypergraph_ham_features(pauli_data)...
-2024-11-13 01:13:00,592 - INFO - done.
-2024-11-13 01:13:00,592 - INFO - double_factorization_from_quartic(quartic_fermion)...
-2024-11-13 01:13:01,162 - INFO - done.
-2024-11-13 01:13:01,162 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
-2024-11-13 01:13:01,162 - INFO - done.
-2024-11-13 01:13:01,162 - INFO - Compute FCI determinant dimension using binomial coefficients...
-2024-11-13 01:13:01,162 - INFO - done.
-2024-11-13 01:13:01,872 - INFO - Hamiltonian features calculation run time (seconds): 1145.180058
-2024-11-13 01:13:01,873 - INFO - wrote df_eigs to file: df_eigs.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.bin
-2024-11-13 01:13:01,873 - INFO - deleting file fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.
-2024-11-13 01:13:01,876 - INFO - appending data to file Hamiltonian_features.csv
-2024-11-13 01:13:01,883 - INFO - number of supporting files: 1
-2024-11-13 01:13:01,883 - INFO - supporting data file UUID: 2e1dab84-5b1a-4521-8d36-78117ab88bbd.
-2024-11-13 01:13:01,883 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.22_pc-_noncan_0.2_new.2e1dab84-5b1a-4521-8d36-78117ab88bbd.gz.
-2024-11-13 01:13:01,883 - INFO - assuming fcidump.22_pc-_noncan_0.2_new.2e1dab84-5b1a-4521-8d36-78117ab88bbd.gz is an FCIDUMP file.
-2024-11-13 01:13:01,883 - INFO - accessing Hamiltonian_features.csv...
-2024-11-13 01:13:01,888 - INFO - number of entries in database:  39
-2024-11-13 01:13:01,888 - INFO - FCIDUMP UUID 2e1dab84-5b1a-4521-8d36-78117ab88bbd not found in feature database.  Processing...
-2024-11-13 01:13:01,888 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.22_pc-_noncan_0.2_new.2e1dab84-5b1a-4521-8d36-78117ab88bbd.gz...
-2024-11-13 01:13:01,932 - INFO - Connected (version 2.0, client 0)
-2024-11-13 01:13:02,459 - INFO - Authentication (publickey) successful!
-2024-11-13 01:13:02,474 - INFO - [chan 0] Opened sftp connection (server version 3)
-2024-11-13 01:13:03,425 - INFO - [chan 0] sftp session closed.
-2024-11-13 01:13:03,426 - INFO - File fetched successfully from sftp.l3harris.com
-2024-11-13 01:13:03,426 - INFO - decompressing file fcidump.22_pc-_noncan_0.2_new.2e1dab84-5b1a-4521-8d36-78117ab88bbd.gz...
-2024-11-13 01:13:03,770 - INFO - ===============================================
-2024-11-13 01:13:03,770 - INFO - calculating Hamiltonian features...
-2024-11-13 01:13:03,770 - INFO - reading data from fcidump.22_pc-_noncan_0.2_new.2e1dab84-5b1a-4521-8d36-78117ab88bbd
-2024-11-13 01:13:06,750 - INFO - finished reading FCIDUMP data.
-2024-11-13 01:13:06,750 - INFO - data['NORB']: 55
-2024-11-13 01:13:06,750 - INFO - len(data['H1']): 55
-2024-11-13 01:13:06,750 - INFO - ao2mo.restore...
-2024-11-13 01:13:06,764 - INFO - done.
-2024-11-13 01:13:06,764 - INFO - QuarticDirac(eri_4d, h1, norb)...
-2024-11-13 01:13:06,764 - INFO - done.
-2024-11-13 01:13:06,764 - INFO - majorana_operator_from_quartic(quartic_fermion)...
-2024-11-13 01:50:52,865 - INFO - done.
-2024-11-13 01:50:52,865 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
-2024-11-13 01:54:06,738 - INFO - done.
-2024-11-13 01:54:06,738 - INFO - compute_hypergraph_ham_features(pauli_data)...
-2024-11-13 01:54:26,853 - INFO - done.
-2024-11-13 01:54:26,854 - INFO - double_factorization_from_quartic(quartic_fermion)...
-2024-11-13 01:54:28,654 - INFO - done.
-2024-11-13 01:54:28,654 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
-2024-11-13 01:54:28,655 - INFO - done.
-2024-11-13 01:54:28,655 - INFO - Compute FCI determinant dimension using binomial coefficients...
-2024-11-13 01:54:28,655 - INFO - done.
-2024-11-13 01:54:30,277 - INFO - Hamiltonian features calculation run time (seconds): 2486.507262
-2024-11-13 01:54:30,278 - INFO - wrote df_eigs to file: df_eigs.2e1dab84-5b1a-4521-8d36-78117ab88bbd.bin
-2024-11-13 01:54:30,278 - INFO - deleting file fcidump.22_pc-_noncan_0.2_new.2e1dab84-5b1a-4521-8d36-78117ab88bbd.
-2024-11-13 01:54:30,285 - INFO - appending data to file Hamiltonian_features.csv
-2024-11-13 01:54:30,293 - INFO - number of supporting files: 1
-2024-11-13 01:54:30,293 - INFO - supporting data file UUID: 21b0efe8-adc7-44c2-ac49-671cc4b4a1ee.
-2024-11-13 01:54:30,293 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.23_pc-_noncan_0.2_new.21b0efe8-adc7-44c2-ac49-671cc4b4a1ee.gz.
-2024-11-13 01:54:30,293 - INFO - assuming fcidump.23_pc-_noncan_0.2_new.21b0efe8-adc7-44c2-ac49-671cc4b4a1ee.gz is an FCIDUMP file.
-2024-11-13 01:54:30,293 - INFO - accessing Hamiltonian_features.csv...
-2024-11-13 01:54:30,298 - INFO - number of entries in database:  40
-2024-11-13 01:54:30,298 - INFO - FCIDUMP UUID 21b0efe8-adc7-44c2-ac49-671cc4b4a1ee not found in feature database.  Processing...
-2024-11-13 01:54:30,299 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.23_pc-_noncan_0.2_new.21b0efe8-adc7-44c2-ac49-671cc4b4a1ee.gz...
-2024-11-13 01:54:30,345 - INFO - Connected (version 2.0, client 0)
-2024-11-13 01:54:30,864 - INFO - Authentication (publickey) successful!
-2024-11-13 01:54:30,881 - INFO - [chan 0] Opened sftp connection (server version 3)
-2024-11-13 01:54:34,901 - INFO - [chan 0] sftp session closed.
-2024-11-13 01:54:34,902 - INFO - File fetched successfully from sftp.l3harris.com
-2024-11-13 01:54:34,902 - INFO - decompressing file fcidump.23_pc-_noncan_0.2_new.21b0efe8-adc7-44c2-ac49-671cc4b4a1ee.gz...
-2024-11-13 01:54:35,650 - INFO - ===============================================
-2024-11-13 01:54:35,650 - INFO - calculating Hamiltonian features...
-2024-11-13 01:54:35,650 - INFO - reading data from fcidump.23_pc-_noncan_0.2_new.21b0efe8-adc7-44c2-ac49-671cc4b4a1ee
-2024-11-13 01:54:41,947 - INFO - finished reading FCIDUMP data.
-2024-11-13 01:54:41,947 - INFO - data['NORB']: 69
-2024-11-13 01:54:41,947 - INFO - len(data['H1']): 69
-2024-11-13 01:54:41,947 - INFO - ao2mo.restore...
-2024-11-13 01:54:41,979 - INFO - done.
-2024-11-13 01:54:41,980 - INFO - QuarticDirac(eri_4d, h1, norb)...
-2024-11-13 01:54:41,980 - INFO - done.
-2024-11-13 01:54:41,980 - INFO - majorana_operator_from_quartic(quartic_fermion)...
-2024-11-13 03:27:43,344 - INFO - done.
-2024-11-13 03:27:43,344 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
-2024-11-13 03:36:59,116 - INFO - done.
-2024-11-13 03:36:59,116 - INFO - compute_hypergraph_ham_features(pauli_data)...
-2024-11-13 03:38:04,794 - INFO - done.
-2024-11-13 03:38:04,794 - INFO - double_factorization_from_quartic(quartic_fermion)...
-2024-11-13 03:38:10,485 - INFO - done.
-2024-11-13 03:38:10,485 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
-2024-11-13 03:38:10,485 - INFO - done.
-2024-11-13 03:38:10,485 - INFO - Compute FCI determinant dimension using binomial coefficients...
-2024-11-13 03:38:10,486 - INFO - done.
-2024-11-13 03:38:15,157 - INFO - Hamiltonian features calculation run time (seconds): 6219.506264
-2024-11-13 03:38:15,157 - INFO - wrote df_eigs to file: df_eigs.21b0efe8-adc7-44c2-ac49-671cc4b4a1ee.bin
-2024-11-13 03:38:15,157 - INFO - deleting file fcidump.23_pc-_noncan_0.2_new.21b0efe8-adc7-44c2-ac49-671cc4b4a1ee.
-2024-11-13 03:38:15,176 - INFO - appending data to file Hamiltonian_features.csv
-2024-11-13 03:38:15,178 - INFO - number of supporting files: 1
-2024-11-13 03:38:15,178 - INFO - supporting data file UUID: b96f67e6-fafe-4ccd-ac6f-67afb52f3835.
-2024-11-13 03:38:15,178 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz.
-2024-11-13 03:38:15,178 - INFO - assuming fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz is an FCIDUMP file.
-2024-11-13 03:38:15,178 - INFO - accessing Hamiltonian_features.csv...
-2024-11-13 03:38:15,183 - INFO - number of entries in database:  41
-2024-11-13 03:38:15,183 - INFO - FCIDUMP UUID b96f67e6-fafe-4ccd-ac6f-67afb52f3835 not found in feature database.  Processing...
-2024-11-13 03:38:15,183 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz...
-2024-11-13 03:38:15,228 - INFO - Connected (version 2.0, client 0)
-2024-11-13 03:38:15,754 - INFO - Authentication (publickey) successful!
-2024-11-13 03:38:15,769 - INFO - [chan 0] Opened sftp connection (server version 3)
-2024-11-13 03:38:15,895 - INFO - [chan 0] sftp session closed.
-2024-11-13 03:38:15,895 - INFO - File fetched successfully from sftp.l3harris.com
-2024-11-13 03:38:15,895 - INFO - decompressing file fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz...
-2024-11-13 03:38:15,931 - INFO - ===============================================
-2024-11-13 03:38:15,931 - INFO - calculating Hamiltonian features...
-2024-11-13 03:38:15,931 - INFO - reading data from fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835
-2024-11-13 03:38:16,195 - INFO - finished reading FCIDUMP data.
-2024-11-13 03:38:16,195 - INFO - data['NORB']: 31
-2024-11-13 03:38:16,195 - INFO - len(data['H1']): 31
-2024-11-13 03:38:16,195 - INFO - ao2mo.restore...
-2024-11-13 03:38:16,196 - INFO - done.
-2024-11-13 03:38:16,196 - INFO - QuarticDirac(eri_4d, h1, norb)...
-2024-11-13 03:38:16,196 - INFO - done.
-2024-11-13 03:38:16,196 - INFO - majorana_operator_from_quartic(quartic_fermion)...
-2024-11-13 03:41:53,709 - INFO - done.
-2024-11-13 03:41:53,709 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
-2024-11-13 03:42:11,175 - INFO - done.
-2024-11-13 03:42:11,176 - INFO - compute_hypergraph_ham_features(pauli_data)...
-2024-11-13 03:42:12,023 - INFO - done.
-2024-11-13 03:42:12,023 - INFO - double_factorization_from_quartic(quartic_fermion)...
-2024-11-13 03:42:12,105 - INFO - done.
-2024-11-13 03:42:12,105 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
-2024-11-13 03:42:12,105 - INFO - done.
-2024-11-13 03:42:12,105 - INFO - Compute FCI determinant dimension using binomial coefficients...
-2024-11-13 03:42:12,105 - INFO - done.
-2024-11-13 03:42:12,221 - INFO - Hamiltonian features calculation run time (seconds): 236.289691
-2024-11-13 03:42:12,221 - INFO - wrote df_eigs to file: df_eigs.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.bin
-2024-11-13 03:42:12,221 - INFO - deleting file fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.
-2024-11-13 03:42:12,222 - INFO - appending data to file Hamiltonian_features.csv
-2024-11-13 03:42:12,226 - INFO - number of supporting files: 1
-2024-11-13 03:42:12,226 - INFO - supporting data file UUID: 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.
-2024-11-13 03:42:12,226 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz.
-2024-11-13 03:42:12,226 - INFO - assuming fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz is an FCIDUMP file.
-2024-11-13 03:42:12,226 - INFO - accessing Hamiltonian_features.csv...
-2024-11-13 03:42:12,231 - INFO - number of entries in database:  42
-2024-11-13 03:42:12,231 - INFO - FCIDUMP UUID 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4 not found in feature database.  Processing...
-2024-11-13 03:42:12,231 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz...
-2024-11-13 03:42:12,273 - INFO - Connected (version 2.0, client 0)
-2024-11-13 03:42:12,790 - INFO - Authentication (publickey) successful!
-2024-11-13 03:42:12,806 - INFO - [chan 0] Opened sftp connection (server version 3)
-2024-11-13 03:42:13,045 - INFO - [chan 0] sftp session closed.
-2024-11-13 03:42:13,046 - INFO - File fetched successfully from sftp.l3harris.com
-2024-11-13 03:42:13,046 - INFO - decompressing file fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz...
-2024-11-13 03:42:13,185 - INFO - ===============================================
-2024-11-13 03:42:13,186 - INFO - calculating Hamiltonian features...
-2024-11-13 03:42:13,186 - INFO - reading data from fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4
-2024-11-13 03:42:14,379 - INFO - finished reading FCIDUMP data.
-2024-11-13 03:42:14,379 - INFO - data['NORB']: 45
-2024-11-13 03:42:14,379 - INFO - len(data['H1']): 45
-2024-11-13 03:42:14,379 - INFO - ao2mo.restore...
-2024-11-13 03:42:14,385 - INFO - done.
-2024-11-13 03:42:14,385 - INFO - QuarticDirac(eri_4d, h1, norb)...
-2024-11-13 03:42:14,385 - INFO - done.
-2024-11-13 03:42:14,385 - INFO - majorana_operator_from_quartic(quartic_fermion)...
-2024-11-13 03:58:49,513 - INFO - done.
-2024-11-13 03:58:49,513 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
-2024-11-13 04:00:16,117 - INFO - done.
-2024-11-13 04:00:16,117 - INFO - compute_hypergraph_ham_features(pauli_data)...
-2024-11-13 04:00:21,071 - INFO - done.
-2024-11-13 04:00:21,071 - INFO - double_factorization_from_quartic(quartic_fermion)...
-2024-11-13 04:00:21,686 - INFO - done.
-2024-11-13 04:00:21,686 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
-2024-11-13 04:00:21,686 - INFO - done.
-2024-11-13 04:00:21,686 - INFO - Compute FCI determinant dimension using binomial coefficients...
-2024-11-13 04:00:21,686 - INFO - done.
-2024-11-13 04:00:22,444 - INFO - Hamiltonian features calculation run time (seconds): 1089.257882
-2024-11-13 04:00:22,444 - INFO - wrote df_eigs to file: df_eigs.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.bin
-2024-11-13 04:00:22,444 - INFO - deleting file fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.
-2024-11-13 04:00:22,447 - INFO - appending data to file Hamiltonian_features.csv
-2024-11-13 04:00:22,454 - INFO - number of supporting files: 1
-2024-11-13 04:00:22,454 - INFO - supporting data file UUID: bed1771c-394c-44e6-93e3-ca41732326d2.
-2024-11-13 04:00:22,454 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz.
-2024-11-13 04:00:22,454 - INFO - assuming fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz is an FCIDUMP file.
-2024-11-13 04:00:22,454 - INFO - accessing Hamiltonian_features.csv...
-2024-11-13 04:00:22,458 - INFO - number of entries in database:  43
-2024-11-13 04:00:22,459 - INFO - FCIDUMP UUID bed1771c-394c-44e6-93e3-ca41732326d2 not found in feature database.  Processing...
-2024-11-13 04:00:22,459 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz...
-2024-11-13 04:00:22,501 - INFO - Connected (version 2.0, client 0)
-2024-11-13 04:00:23,045 - INFO - Authentication (publickey) successful!
-2024-11-13 04:00:23,062 - INFO - [chan 0] Opened sftp connection (server version 3)
-2024-11-13 04:00:23,227 - INFO - [chan 0] sftp session closed.
-2024-11-13 04:00:23,227 - INFO - File fetched successfully from sftp.l3harris.com
-2024-11-13 04:00:23,227 - INFO - decompressing file fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz...
-2024-11-13 04:00:23,261 - INFO - ===============================================
-2024-11-13 04:00:23,261 - INFO - calculating Hamiltonian features...
-2024-11-13 04:00:23,261 - INFO - reading data from fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2
-2024-11-13 04:00:23,537 - INFO - finished reading FCIDUMP data.
-2024-11-13 04:00:23,537 - INFO - data['NORB']: 31
-2024-11-13 04:00:23,537 - INFO - len(data['H1']): 31
-2024-11-13 04:00:23,537 - INFO - ao2mo.restore...
-2024-11-13 04:00:23,538 - INFO - done.
-2024-11-13 04:00:23,538 - INFO - QuarticDirac(eri_4d, h1, norb)...
-2024-11-13 04:00:23,538 - INFO - done.
-2024-11-13 04:00:23,538 - INFO - majorana_operator_from_quartic(quartic_fermion)...
-2024-11-13 04:04:02,295 - INFO - done.
-2024-11-13 04:04:02,295 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
-2024-11-13 04:04:19,618 - INFO - done.
-2024-11-13 04:04:19,618 - INFO - compute_hypergraph_ham_features(pauli_data)...
-2024-11-13 04:04:20,859 - INFO - done.
-2024-11-13 04:04:20,860 - INFO - double_factorization_from_quartic(quartic_fermion)...
-2024-11-13 04:04:20,947 - INFO - done.
-2024-11-13 04:04:20,947 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
-2024-11-13 04:04:20,947 - INFO - done.
-2024-11-13 04:04:20,948 - INFO - Compute FCI determinant dimension using binomial coefficients...
-2024-11-13 04:04:20,948 - INFO - done.
-2024-11-13 04:04:21,082 - INFO - Hamiltonian features calculation run time (seconds): 237.821081
-2024-11-13 04:04:21,082 - INFO - wrote df_eigs to file: df_eigs.bed1771c-394c-44e6-93e3-ca41732326d2.bin
-2024-11-13 04:04:21,083 - INFO - deleting file fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.
-2024-11-13 04:04:21,084 - INFO - appending data to file Hamiltonian_features.csv
-2024-11-13 04:04:21,088 - INFO - number of supporting files: 1
-2024-11-13 04:04:21,089 - INFO - supporting data file UUID: 98016425-092d-41a4-b397-9b4b237c582a.
-2024-11-13 04:04:21,089 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz.
-2024-11-13 04:04:21,089 - INFO - assuming fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz is an FCIDUMP file.
-2024-11-13 04:04:21,089 - INFO - accessing Hamiltonian_features.csv...
-2024-11-13 04:04:21,094 - INFO - number of entries in database:  44
-2024-11-13 04:04:21,094 - INFO - FCIDUMP UUID 98016425-092d-41a4-b397-9b4b237c582a not found in feature database.  Processing...
-2024-11-13 04:04:21,094 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz...
-2024-11-13 04:04:21,139 - INFO - Connected (version 2.0, client 0)
-2024-11-13 04:04:21,653 - INFO - Authentication (publickey) successful!
-2024-11-13 04:04:21,671 - INFO - [chan 0] Opened sftp connection (server version 3)
-2024-11-13 04:04:21,974 - INFO - [chan 0] sftp session closed.
-2024-11-13 04:04:21,974 - INFO - File fetched successfully from sftp.l3harris.com
-2024-11-13 04:04:21,974 - INFO - decompressing file fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz...
-2024-11-13 04:04:22,125 - INFO - ===============================================
-2024-11-13 04:04:22,125 - INFO - calculating Hamiltonian features...
-2024-11-13 04:04:22,125 - INFO - reading data from fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a
-2024-11-13 04:04:23,296 - INFO - finished reading FCIDUMP data.
-2024-11-13 04:04:23,296 - INFO - data['NORB']: 45
-2024-11-13 04:04:23,296 - INFO - len(data['H1']): 45
-2024-11-13 04:04:23,296 - INFO - ao2mo.restore...
-2024-11-13 04:04:23,302 - INFO - done.
-2024-11-13 04:04:23,302 - INFO - QuarticDirac(eri_4d, h1, norb)...
-2024-11-13 04:04:23,302 - INFO - done.
-2024-11-13 04:04:23,302 - INFO - majorana_operator_from_quartic(quartic_fermion)...
-2024-11-13 04:20:39,591 - INFO - done.
-2024-11-13 04:20:39,592 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
-2024-11-13 04:22:04,446 - INFO - done.
-2024-11-13 04:22:04,446 - INFO - compute_hypergraph_ham_features(pauli_data)...
-2024-11-13 04:22:12,557 - INFO - done.
-2024-11-13 04:22:12,558 - INFO - double_factorization_from_quartic(quartic_fermion)...
-2024-11-13 04:22:13,112 - INFO - done.
-2024-11-13 04:22:13,112 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
-2024-11-13 04:22:13,112 - INFO - done.
-2024-11-13 04:22:13,112 - INFO - Compute FCI determinant dimension using binomial coefficients...
-2024-11-13 04:22:13,112 - INFO - done.
-2024-11-13 04:22:13,776 - INFO - Hamiltonian features calculation run time (seconds): 1071.651207
-2024-11-13 04:22:13,777 - INFO - wrote df_eigs to file: df_eigs.98016425-092d-41a4-b397-9b4b237c582a.bin
-2024-11-13 04:22:13,777 - INFO - deleting file fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.
-2024-11-13 04:22:13,780 - INFO - appending data to file Hamiltonian_features.csv
-2024-11-13 04:22:13,786 - INFO - number of supporting files: 1
-2024-11-13 04:22:13,787 - INFO - supporting data file UUID: e03635b0-a537-4a58-9f3e-c7114715e47d.
-2024-11-13 04:22:13,787 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz.
-2024-11-13 04:22:13,787 - INFO - assuming fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz is an FCIDUMP file.
-2024-11-13 04:22:13,787 - INFO - accessing Hamiltonian_features.csv...
-2024-11-13 04:22:13,791 - INFO - number of entries in database:  45
-2024-11-13 04:22:13,792 - INFO - FCIDUMP UUID e03635b0-a537-4a58-9f3e-c7114715e47d not found in feature database.  Processing...
-2024-11-13 04:22:13,792 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz...
-2024-11-13 04:22:13,837 - INFO - Connected (version 2.0, client 0)
-2024-11-13 04:22:14,324 - INFO - Authentication (publickey) successful!
-2024-11-13 04:22:14,337 - INFO - [chan 0] Opened sftp connection (server version 3)
-2024-11-13 04:22:14,467 - INFO - [chan 0] sftp session closed.
-2024-11-13 04:22:14,468 - INFO - File fetched successfully from sftp.l3harris.com
-2024-11-13 04:22:14,468 - INFO - decompressing file fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz...
-2024-11-13 04:22:14,500 - INFO - ===============================================
-2024-11-13 04:22:14,500 - INFO - calculating Hamiltonian features...
-2024-11-13 04:22:14,500 - INFO - reading data from fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d
-2024-11-13 04:22:14,762 - INFO - finished reading FCIDUMP data.
-2024-11-13 04:22:14,762 - INFO - data['NORB']: 31
-2024-11-13 04:22:14,762 - INFO - len(data['H1']): 31
-2024-11-13 04:22:14,762 - INFO - ao2mo.restore...
-2024-11-13 04:22:14,763 - INFO - done.
-2024-11-13 04:22:14,763 - INFO - QuarticDirac(eri_4d, h1, norb)...
-2024-11-13 04:22:14,763 - INFO - done.
-2024-11-13 04:22:14,764 - INFO - majorana_operator_from_quartic(quartic_fermion)...
-2024-11-13 04:25:48,818 - INFO - done.
-2024-11-13 04:25:48,819 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
-2024-11-13 04:26:05,879 - INFO - done.
-2024-11-13 04:26:05,879 - INFO - compute_hypergraph_ham_features(pauli_data)...
-2024-11-13 04:26:07,094 - INFO - done.
-2024-11-13 04:26:07,095 - INFO - double_factorization_from_quartic(quartic_fermion)...
-2024-11-13 04:26:07,180 - INFO - done.
-2024-11-13 04:26:07,180 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
-2024-11-13 04:26:07,180 - INFO - done.
-2024-11-13 04:26:07,181 - INFO - Compute FCI determinant dimension using binomial coefficients...
-2024-11-13 04:26:07,181 - INFO - done.
-2024-11-13 04:26:07,341 - INFO - Hamiltonian features calculation run time (seconds): 232.84079
-2024-11-13 04:26:07,341 - INFO - wrote df_eigs to file: df_eigs.e03635b0-a537-4a58-9f3e-c7114715e47d.bin
-2024-11-13 04:26:07,341 - INFO - deleting file fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.
-2024-11-13 04:26:07,342 - INFO - appending data to file Hamiltonian_features.csv
-2024-11-13 04:26:07,347 - INFO - number of supporting files: 1
-2024-11-13 04:26:07,347 - INFO - supporting data file UUID: f7797f63-30ab-40e0-8ca6-042c9aa932b4.
-2024-11-13 04:26:07,347 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz.
-2024-11-13 04:26:07,347 - INFO - assuming fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz is an FCIDUMP file.
-2024-11-13 04:26:07,347 - INFO - accessing Hamiltonian_features.csv...
-2024-11-13 04:26:07,352 - INFO - number of entries in database:  46
-2024-11-13 04:26:07,352 - INFO - FCIDUMP UUID f7797f63-30ab-40e0-8ca6-042c9aa932b4 not found in feature database.  Processing...
-2024-11-13 04:26:07,352 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz...
-2024-11-13 04:26:07,396 - INFO - Connected (version 2.0, client 0)
-2024-11-13 04:26:07,896 - INFO - Authentication (publickey) successful!
-2024-11-13 04:26:07,910 - INFO - [chan 0] Opened sftp connection (server version 3)
-2024-11-13 04:26:08,141 - INFO - [chan 0] sftp session closed.
-2024-11-13 04:26:08,141 - INFO - File fetched successfully from sftp.l3harris.com
-2024-11-13 04:26:08,141 - INFO - decompressing file fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz...
-2024-11-13 04:26:08,279 - INFO - ===============================================
-2024-11-13 04:26:08,280 - INFO - calculating Hamiltonian features...
-2024-11-13 04:26:08,280 - INFO - reading data from fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4
-2024-11-13 04:26:09,471 - INFO - finished reading FCIDUMP data.
-2024-11-13 04:26:09,471 - INFO - data['NORB']: 45
-2024-11-13 04:26:09,471 - INFO - len(data['H1']): 45
-2024-11-13 04:26:09,471 - INFO - ao2mo.restore...
-2024-11-13 04:26:09,476 - INFO - done.
-2024-11-13 04:26:09,477 - INFO - QuarticDirac(eri_4d, h1, norb)...
-2024-11-13 04:26:09,477 - INFO - done.
-2024-11-13 04:26:09,477 - INFO - majorana_operator_from_quartic(quartic_fermion)...
-2024-11-13 04:42:20,941 - INFO - done.
-2024-11-13 04:42:20,941 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
-2024-11-13 04:43:45,965 - INFO - done.
-2024-11-13 04:43:45,965 - INFO - compute_hypergraph_ham_features(pauli_data)...
-2024-11-13 04:43:54,198 - INFO - done.
-2024-11-13 04:43:54,198 - INFO - double_factorization_from_quartic(quartic_fermion)...
-2024-11-13 04:43:54,741 - INFO - done.
-2024-11-13 04:43:54,742 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
-2024-11-13 04:43:54,742 - INFO - done.
-2024-11-13 04:43:54,742 - INFO - Compute FCI determinant dimension using binomial coefficients...
-2024-11-13 04:43:54,742 - INFO - done.
-2024-11-13 04:43:55,373 - INFO - Hamiltonian features calculation run time (seconds): 1067.093091
-2024-11-13 04:43:55,373 - INFO - wrote df_eigs to file: df_eigs.f7797f63-30ab-40e0-8ca6-042c9aa932b4.bin
-2024-11-13 04:43:55,373 - INFO - deleting file fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.
-2024-11-13 04:43:55,377 - INFO - appending data to file Hamiltonian_features.csv
-2024-11-13 04:43:55,384 - INFO - number of supporting files: 1
-2024-11-13 04:43:55,385 - INFO - supporting data file UUID: e701d53e-63fe-47f1-b727-39457c9207e6.
-2024-11-13 04:43:55,385 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz.
-2024-11-13 04:43:55,385 - INFO - assuming fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz is an FCIDUMP file.
-2024-11-13 04:43:55,385 - INFO - accessing Hamiltonian_features.csv...
-2024-11-13 04:43:55,390 - INFO - number of entries in database:  47
-2024-11-13 04:43:55,390 - INFO - FCIDUMP UUID e701d53e-63fe-47f1-b727-39457c9207e6 not found in feature database.  Processing...
-2024-11-13 04:43:55,390 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz...
-2024-11-13 04:43:55,436 - INFO - Connected (version 2.0, client 0)
-2024-11-13 04:43:55,979 - INFO - Authentication (publickey) successful!
-2024-11-13 04:43:55,992 - INFO - [chan 0] Opened sftp connection (server version 3)
-2024-11-13 04:43:56,128 - INFO - [chan 0] sftp session closed.
-2024-11-13 04:43:56,129 - INFO - File fetched successfully from sftp.l3harris.com
-2024-11-13 04:43:56,129 - INFO - decompressing file fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz...
-2024-11-13 04:43:56,146 - INFO - ===============================================
-2024-11-13 04:43:56,146 - INFO - calculating Hamiltonian features...
-2024-11-13 04:43:56,146 - INFO - reading data from fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6
-2024-11-13 04:43:56,264 - INFO - finished reading FCIDUMP data.
-2024-11-13 04:43:56,264 - INFO - data['NORB']: 25
-2024-11-13 04:43:56,264 - INFO - len(data['H1']): 25
-2024-11-13 04:43:56,264 - INFO - ao2mo.restore...
-2024-11-13 04:43:56,265 - INFO - done.
-2024-11-13 04:43:56,265 - INFO - QuarticDirac(eri_4d, h1, norb)...
-2024-11-13 04:43:56,265 - INFO - done.
-2024-11-13 04:43:56,265 - INFO - majorana_operator_from_quartic(quartic_fermion)...
-2024-11-13 04:45:26,587 - INFO - done.
-2024-11-13 04:45:26,587 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
-2024-11-13 04:45:33,496 - INFO - done.
-2024-11-13 04:45:33,497 - INFO - compute_hypergraph_ham_features(pauli_data)...
-2024-11-13 04:45:33,800 - INFO - done.
-2024-11-13 04:45:33,800 - INFO - double_factorization_from_quartic(quartic_fermion)...
-2024-11-13 04:45:33,831 - INFO - done.
-2024-11-13 04:45:33,831 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
-2024-11-13 04:45:33,831 - INFO - done.
-2024-11-13 04:45:33,831 - INFO - Compute FCI determinant dimension using binomial coefficients...
-2024-11-13 04:45:33,831 - INFO - done.
-2024-11-13 04:45:33,879 - INFO - Hamiltonian features calculation run time (seconds): 97.73288
-2024-11-13 04:45:33,879 - INFO - wrote df_eigs to file: df_eigs.e701d53e-63fe-47f1-b727-39457c9207e6.bin
-2024-11-13 04:45:33,880 - INFO - deleting file fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.
-2024-11-13 04:45:33,880 - INFO - appending data to file Hamiltonian_features.csv
-2024-11-13 04:45:33,884 - INFO - number of supporting files: 1
-2024-11-13 04:45:33,884 - INFO - supporting data file UUID: 21abd0b3-b2cb-4a8a-812e-a8706542f429.
-2024-11-13 04:45:33,884 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz.
-2024-11-13 04:45:33,884 - INFO - assuming fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz is an FCIDUMP file.
-2024-11-13 04:45:33,884 - INFO - accessing Hamiltonian_features.csv...
-2024-11-13 04:45:33,889 - INFO - number of entries in database:  48
-2024-11-13 04:45:33,889 - INFO - FCIDUMP UUID 21abd0b3-b2cb-4a8a-812e-a8706542f429 not found in feature database.  Processing...
-2024-11-13 04:45:33,889 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz...
-2024-11-13 04:45:33,935 - INFO - Connected (version 2.0, client 0)
-2024-11-13 04:45:34,435 - INFO - Authentication (publickey) successful!
-2024-11-13 04:45:34,447 - INFO - [chan 0] Opened sftp connection (server version 3)
-2024-11-13 04:45:34,567 - INFO - [chan 0] sftp session closed.
-2024-11-13 04:45:34,567 - INFO - File fetched successfully from sftp.l3harris.com
-2024-11-13 04:45:34,567 - INFO - decompressing file fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz...
-2024-11-13 04:45:34,646 - INFO - ===============================================
-2024-11-13 04:45:34,646 - INFO - calculating Hamiltonian features...
-2024-11-13 04:45:34,646 - INFO - reading data from fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429
-2024-11-13 04:45:35,314 - INFO - finished reading FCIDUMP data.
-2024-11-13 04:45:35,314 - INFO - data['NORB']: 39
-2024-11-13 04:45:35,314 - INFO - len(data['H1']): 39
-2024-11-13 04:45:35,314 - INFO - ao2mo.restore...
-2024-11-13 04:45:35,317 - INFO - done.
-2024-11-13 04:45:35,317 - INFO - QuarticDirac(eri_4d, h1, norb)...
-2024-11-13 04:45:35,317 - INFO - done.
-2024-11-13 04:45:35,317 - INFO - majorana_operator_from_quartic(quartic_fermion)...
-2024-11-13 04:54:50,889 - INFO - done.
-2024-11-13 04:54:50,889 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
-2024-11-13 04:55:37,819 - INFO - done.
-2024-11-13 04:55:37,820 - INFO - compute_hypergraph_ham_features(pauli_data)...
-2024-11-13 04:55:42,056 - INFO - done.
-2024-11-13 04:55:42,057 - INFO - double_factorization_from_quartic(quartic_fermion)...
-2024-11-13 04:55:42,317 - INFO - done.
-2024-11-13 04:55:42,317 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
-2024-11-13 04:55:42,318 - INFO - done.
-2024-11-13 04:55:42,318 - INFO - Compute FCI determinant dimension using binomial coefficients...
-2024-11-13 04:55:42,318 - INFO - done.
-2024-11-13 04:55:42,757 - INFO - Hamiltonian features calculation run time (seconds): 608.110939
-2024-11-13 04:55:42,757 - INFO - wrote df_eigs to file: df_eigs.21abd0b3-b2cb-4a8a-812e-a8706542f429.bin
-2024-11-13 04:55:42,758 - INFO - deleting file fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.
-2024-11-13 04:55:42,759 - INFO - appending data to file Hamiltonian_features.csv
-2024-11-13 04:55:42,765 - INFO - done.
-2024-11-13 04:55:42,766 - INFO - overall start time: 2024-11-12 14:27:16.669417
-2024-11-13 04:55:42,766 - INFO - overall stop time: 2024-11-13 04:55:42.765903
-2024-11-13 04:55:42,766 - INFO - run time (seconds): 52106.096486
-2024-11-14 14:43:16,630 - INFO - ===============================================
-2024-11-14 14:43:16,632 - INFO - overall start time: 2024-11-14 14:43:16.630602
-2024-11-14 14:43:16,633 - INFO - input directory: ../problem_instances/
-2024-11-14 14:43:16,633 - INFO - Hamiltonian features file: Hamiltonian_features.csv
-2024-11-14 14:43:16,633 - INFO - creating back up file Hamiltonian_features.csv.backup-2024-11-14-14-43.csv.
-2024-11-14 14:43:16,634 - INFO - parsing 17 files in the input directory
-2024-11-14 14:43:16,634 - INFO - file: problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
-2024-11-14 14:43:16,634 - INFO - file: problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
-2024-11-14 14:43:16,634 - INFO - file: problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
-2024-11-14 14:43:16,634 - INFO - file: problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
-2024-11-14 14:43:16,634 - INFO - file: problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
-2024-11-14 14:43:16,634 - INFO - file: problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
-2024-11-14 14:43:16,635 - INFO - file: problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
-2024-11-14 14:43:16,635 - INFO - file: problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
-2024-11-14 14:43:16,635 - INFO - file: problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
-2024-11-14 14:43:16,635 - INFO - file: problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
-2024-11-14 14:43:16,635 - INFO - file: problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
-2024-11-14 14:43:16,635 - INFO - file: problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
-2024-11-14 14:43:16,635 - INFO - file: problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
-2024-11-14 14:43:16,635 - INFO - file: problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
-2024-11-14 14:43:16,636 - INFO - file: problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
-2024-11-14 14:43:16,636 - INFO - file: problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
-2024-11-14 14:43:16,636 - INFO - file: problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
-2024-11-14 14:43:16,636 - INFO - parsing ../problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
-2024-11-14 14:43:16,641 - INFO - problem_instance UUID: dc8bdc56-5ebd-4996-6b81-81b1a06d8c76
-2024-11-14 14:43:16,642 - INFO - problem_instance short name: blue_dimer
-2024-11-14 14:43:16,642 - INFO - contains 12 associated Hamiltonians.
-2024-11-14 14:43:16,642 - INFO - number of supporting files: 1
-2024-11-14 14:43:16,642 - INFO - supporting data file UUID: 46967cfc-d867-40e8-bef0-9655c46cef29.
-2024-11-14 14:43:16,642 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz.
-2024-11-14 14:43:16,642 - INFO - assuming fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz is an FCIDUMP file.
-2024-11-14 14:43:16,642 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 14:43:16,672 - INFO - number of entries in database:  49
-2024-11-14 14:43:16,680 - INFO - FCIDUMP UUID 46967cfc-d867-40e8-bef0-9655c46cef29 is already in the feature database.  Skipping it!
-2024-11-14 14:43:16,681 - INFO - number of supporting files: 1
-2024-11-14 14:43:16,681 - INFO - supporting data file UUID: 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.
-2024-11-14 14:43:16,682 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz.
-2024-11-14 14:43:16,682 - INFO - assuming fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz is an FCIDUMP file.
-2024-11-14 14:43:16,683 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 14:43:16,697 - INFO - number of entries in database:  49
-2024-11-14 14:43:16,697 - INFO - FCIDUMP UUID 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5 is already in the feature database.  Skipping it!
-2024-11-14 14:43:16,698 - INFO - number of supporting files: 1
-2024-11-14 14:43:16,698 - INFO - supporting data file UUID: 7db0f859-073f-46af-9325-016a67229a4b.
-2024-11-14 14:43:16,698 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz.
-2024-11-14 14:43:16,698 - INFO - assuming fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz is an FCIDUMP file.
-2024-11-14 14:43:16,698 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 14:43:16,705 - INFO - number of entries in database:  49
-2024-11-14 14:43:16,706 - INFO - FCIDUMP UUID 7db0f859-073f-46af-9325-016a67229a4b is already in the feature database.  Skipping it!
-2024-11-14 14:43:16,706 - INFO - number of supporting files: 1
-2024-11-14 14:43:16,706 - INFO - supporting data file UUID: 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.
-2024-11-14 14:43:16,707 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz.
-2024-11-14 14:43:16,707 - INFO - assuming fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz is an FCIDUMP file.
-2024-11-14 14:43:16,707 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 14:43:16,715 - INFO - number of entries in database:  49
-2024-11-14 14:43:16,716 - INFO - FCIDUMP UUID 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b is already in the feature database.  Skipping it!
-2024-11-14 14:43:16,716 - INFO - number of supporting files: 1
-2024-11-14 14:43:16,716 - INFO - supporting data file UUID: a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.
-2024-11-14 14:43:16,716 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz.
-2024-11-14 14:43:16,716 - INFO - assuming fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz is an FCIDUMP file.
-2024-11-14 14:43:16,716 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 14:43:16,722 - INFO - number of entries in database:  49
-2024-11-14 14:43:16,723 - INFO - FCIDUMP UUID a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae is already in the feature database.  Skipping it!
-2024-11-14 14:43:16,723 - INFO - number of supporting files: 1
-2024-11-14 14:43:16,723 - INFO - supporting data file UUID: d9707874-28d5-48b6-824e-a2e6c8753437.
-2024-11-14 14:43:16,723 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz.
-2024-11-14 14:43:16,723 - INFO - assuming fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz is an FCIDUMP file.
-2024-11-14 14:43:16,723 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 14:43:16,730 - INFO - number of entries in database:  49
-2024-11-14 14:43:16,730 - INFO - FCIDUMP UUID d9707874-28d5-48b6-824e-a2e6c8753437 is already in the feature database.  Skipping it!
-2024-11-14 14:43:16,730 - INFO - number of supporting files: 1
-2024-11-14 14:43:16,730 - INFO - supporting data file UUID: 727ab190-e399-4bb6-a9b3-20ae57789bac.
-2024-11-14 14:43:16,730 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz.
-2024-11-14 14:43:16,730 - INFO - assuming fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz is an FCIDUMP file.
-2024-11-14 14:43:16,730 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 14:43:16,737 - INFO - number of entries in database:  49
-2024-11-14 14:43:16,737 - INFO - FCIDUMP UUID 727ab190-e399-4bb6-a9b3-20ae57789bac is already in the feature database.  Skipping it!
-2024-11-14 14:43:16,737 - INFO - number of supporting files: 1
-2024-11-14 14:43:16,737 - INFO - supporting data file UUID: e986eb83-6b9d-439e-85ca-a9b931eef4a2.
-2024-11-14 14:43:16,738 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz.
-2024-11-14 14:43:16,738 - INFO - assuming fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz is an FCIDUMP file.
-2024-11-14 14:43:16,738 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 14:43:16,744 - INFO - number of entries in database:  49
-2024-11-14 14:43:16,744 - INFO - FCIDUMP UUID e986eb83-6b9d-439e-85ca-a9b931eef4a2 is already in the feature database.  Skipping it!
-2024-11-14 14:43:16,744 - INFO - number of supporting files: 1
-2024-11-14 14:43:16,745 - INFO - supporting data file UUID: 6bf3207c-664b-4ed3-8e74-82b42e277234.
-2024-11-14 14:43:16,745 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz.
-2024-11-14 14:43:16,745 - INFO - assuming fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz is an FCIDUMP file.
-2024-11-14 14:43:16,745 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 14:43:16,752 - INFO - number of entries in database:  49
-2024-11-14 14:43:16,752 - INFO - FCIDUMP UUID 6bf3207c-664b-4ed3-8e74-82b42e277234 is already in the feature database.  Skipping it!
-2024-11-14 14:43:16,752 - INFO - number of supporting files: 1
-2024-11-14 14:43:16,752 - INFO - supporting data file UUID: fb3ecfad-6450-423e-aa58-d5cddab6f0f6.
-2024-11-14 14:43:16,752 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz.
-2024-11-14 14:43:16,752 - INFO - assuming fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz is an FCIDUMP file.
-2024-11-14 14:43:16,752 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 14:43:16,759 - INFO - number of entries in database:  49
-2024-11-14 14:43:16,760 - INFO - FCIDUMP UUID fb3ecfad-6450-423e-aa58-d5cddab6f0f6 is already in the feature database.  Skipping it!
-2024-11-14 14:43:16,760 - INFO - number of supporting files: 1
-2024-11-14 14:43:16,760 - INFO - supporting data file UUID: dc406285-bac1-4b99-afbf-06728b7d699b.
-2024-11-14 14:43:16,760 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz.
-2024-11-14 14:43:16,760 - INFO - assuming fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz is an FCIDUMP file.
-2024-11-14 14:43:16,760 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 14:43:16,767 - INFO - number of entries in database:  49
-2024-11-14 14:43:16,767 - INFO - FCIDUMP UUID dc406285-bac1-4b99-afbf-06728b7d699b is already in the feature database.  Skipping it!
-2024-11-14 14:43:16,768 - INFO - number of supporting files: 1
-2024-11-14 14:43:16,768 - INFO - supporting data file UUID: af9d6a83-7898-4c13-80eb-a83a533ebf2d.
-2024-11-14 14:43:16,768 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz.
-2024-11-14 14:43:16,768 - INFO - assuming fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz is an FCIDUMP file.
-2024-11-14 14:43:16,768 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 14:43:16,775 - INFO - number of entries in database:  49
-2024-11-14 14:43:16,775 - INFO - FCIDUMP UUID af9d6a83-7898-4c13-80eb-a83a533ebf2d is already in the feature database.  Skipping it!
-2024-11-14 14:43:16,775 - INFO - parsing ../problem_instances/problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
-2024-11-14 14:43:16,778 - INFO - problem_instance UUID: cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8
-2024-11-14 14:43:16,778 - INFO - problem_instance short name: mn_mono
-2024-11-14 14:43:16,778 - INFO - contains 8 associated Hamiltonians.
-2024-11-14 14:43:16,778 - INFO - number of supporting files: 1
-2024-11-14 14:43:16,778 - INFO - supporting data file UUID: 68af0b80-3d27-4aba-84f9-bcdd30a9255b.
-2024-11-14 14:43:16,778 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz.
-2024-11-14 14:43:16,778 - INFO - assuming fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz is an FCIDUMP file.
-2024-11-14 14:43:16,778 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 14:43:16,785 - INFO - number of entries in database:  49
-2024-11-14 14:43:16,785 - INFO - FCIDUMP UUID 68af0b80-3d27-4aba-84f9-bcdd30a9255b is already in the feature database.  Skipping it!
-2024-11-14 14:43:16,785 - INFO - number of supporting files: 1
-2024-11-14 14:43:16,785 - INFO - supporting data file UUID: 28a7820f-63fe-4920-aeec-a7ffe7e55d83.
-2024-11-14 14:43:16,786 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz.
-2024-11-14 14:43:16,786 - INFO - assuming fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz is an FCIDUMP file.
-2024-11-14 14:43:16,786 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 14:43:16,792 - INFO - number of entries in database:  49
-2024-11-14 14:43:16,793 - INFO - FCIDUMP UUID 28a7820f-63fe-4920-aeec-a7ffe7e55d83 is already in the feature database.  Skipping it!
-2024-11-14 14:43:16,793 - INFO - number of supporting files: 1
-2024-11-14 14:43:16,793 - INFO - supporting data file UUID: f738fcd6-7ddc-4d70-8ff9-4019e3718b04.
-2024-11-14 14:43:16,793 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz.
-2024-11-14 14:43:16,793 - INFO - assuming fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz is an FCIDUMP file.
-2024-11-14 14:43:16,793 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 14:43:16,800 - INFO - number of entries in database:  49
-2024-11-14 14:43:16,800 - INFO - FCIDUMP UUID f738fcd6-7ddc-4d70-8ff9-4019e3718b04 is already in the feature database.  Skipping it!
-2024-11-14 14:43:16,801 - INFO - number of supporting files: 1
-2024-11-14 14:43:16,801 - INFO - supporting data file UUID: 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.
-2024-11-14 14:43:16,801 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz.
-2024-11-14 14:43:16,801 - INFO - assuming fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz is an FCIDUMP file.
-2024-11-14 14:43:16,801 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 14:43:16,807 - INFO - number of entries in database:  49
-2024-11-14 14:43:16,808 - INFO - FCIDUMP UUID 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b is already in the feature database.  Skipping it!
-2024-11-14 14:43:16,813 - INFO - number of supporting files: 1
-2024-11-14 14:43:16,813 - INFO - supporting data file UUID: 027490ba-34f9-4340-89ab-27fd110d2821.
-2024-11-14 14:43:16,813 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz.
-2024-11-14 14:43:16,813 - INFO - assuming fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz is an FCIDUMP file.
-2024-11-14 14:43:16,813 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 14:43:16,822 - INFO - number of entries in database:  49
-2024-11-14 14:43:16,822 - INFO - FCIDUMP UUID 027490ba-34f9-4340-89ab-27fd110d2821 is already in the feature database.  Skipping it!
-2024-11-14 14:43:16,822 - INFO - number of supporting files: 1
-2024-11-14 14:43:16,822 - INFO - supporting data file UUID: bae2da57-6a69-483e-95bc-b77f72ebfba8.
-2024-11-14 14:43:16,822 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz.
-2024-11-14 14:43:16,822 - INFO - assuming fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz is an FCIDUMP file.
-2024-11-14 14:43:16,823 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 14:43:16,830 - INFO - number of entries in database:  49
-2024-11-14 14:43:16,830 - INFO - FCIDUMP UUID bae2da57-6a69-483e-95bc-b77f72ebfba8 is already in the feature database.  Skipping it!
-2024-11-14 14:43:16,830 - INFO - number of supporting files: 1
-2024-11-14 14:43:16,830 - INFO - supporting data file UUID: 72343006-774e-4192-b481-fa840ed25573.
-2024-11-14 14:43:16,830 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz.
-2024-11-14 14:43:16,830 - INFO - assuming fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz is an FCIDUMP file.
-2024-11-14 14:43:16,830 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 14:43:16,837 - INFO - number of entries in database:  49
-2024-11-14 14:43:16,837 - INFO - FCIDUMP UUID 72343006-774e-4192-b481-fa840ed25573 is already in the feature database.  Skipping it!
-2024-11-14 14:43:16,837 - INFO - number of supporting files: 1
-2024-11-14 14:43:16,837 - INFO - supporting data file UUID: ea55abec-8253-445d-85fa-914948b5e5a5.
-2024-11-14 14:43:16,837 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz.
-2024-11-14 14:43:16,837 - INFO - assuming fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz is an FCIDUMP file.
-2024-11-14 14:43:16,838 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 14:43:16,843 - INFO - number of entries in database:  49
-2024-11-14 14:43:16,843 - INFO - FCIDUMP UUID ea55abec-8253-445d-85fa-914948b5e5a5 is already in the feature database.  Skipping it!
-2024-11-14 14:43:16,843 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
-2024-11-14 14:43:16,843 - INFO - problem_instance UUID: 766ba2da-e72a-4e03-a739-f97269026fc4
-2024-11-14 14:43:16,843 - INFO - problem_instance short name: planted_solution_0011
-2024-11-14 14:43:16,843 - INFO - contains 1 associated Hamiltonians.
-2024-11-14 14:43:16,844 - INFO - number of supporting files: 1
-2024-11-14 14:43:16,844 - INFO - supporting data file UUID: befcf6f0-cfcb-49b7-b661-de48ad8a44c8.
-2024-11-14 14:43:16,844 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz.
-2024-11-14 14:43:16,844 - INFO - assuming fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz is an FCIDUMP file.
-2024-11-14 14:43:16,844 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 14:43:16,848 - INFO - number of entries in database:  49
-2024-11-14 14:43:16,849 - INFO - FCIDUMP UUID befcf6f0-cfcb-49b7-b661-de48ad8a44c8 not found in feature database.  Processing...
-2024-11-14 14:43:16,849 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz...
-2024-11-14 14:43:16,860 - INFO - Connected (version 2.0, client 0)
-2024-11-14 14:43:17,543 - INFO - Authentication (publickey) successful!
-2024-11-14 14:43:17,566 - INFO - [chan 0] Opened sftp connection (server version 3)
-2024-11-14 14:43:17,760 - INFO - [chan 0] sftp session closed.
-2024-11-14 14:43:17,760 - INFO - File fetched successfully from sftp.l3harris.com
-2024-11-14 14:43:17,760 - INFO - decompressing file fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz...
-2024-11-14 14:43:17,801 - INFO - ===============================================
-2024-11-14 14:43:17,801 - INFO - calculating Hamiltonian features...
-2024-11-14 14:43:17,802 - INFO - reading data from fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8
-2024-11-14 14:43:18,112 - INFO - finished reading FCIDUMP data.
-2024-11-14 14:43:18,112 - INFO - data['NORB']: 31
-2024-11-14 14:43:18,112 - INFO - len(data['H1']): 31
-2024-11-14 14:43:18,112 - INFO - ao2mo.restore...
-2024-11-14 14:43:18,116 - INFO - done.
-2024-11-14 14:43:18,116 - INFO - QuarticDirac(eri_4d, h1, norb)...
-2024-11-14 14:43:18,116 - INFO - done.
-2024-11-14 14:43:18,116 - INFO - majorana_operator_from_quartic(quartic_fermion)...
-2024-11-14 14:47:34,008 - INFO - done.
-2024-11-14 14:47:34,008 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
-2024-11-14 14:47:54,890 - INFO - done.
-2024-11-14 14:47:54,890 - INFO - compute_hypergraph_ham_features(pauli_data)...
-2024-11-14 14:47:56,111 - INFO - done.
-2024-11-14 14:47:56,112 - INFO - double_factorization_from_quartic(quartic_fermion)...
-2024-11-14 14:47:56,269 - INFO - done.
-2024-11-14 14:47:56,270 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
-2024-11-14 14:47:56,274 - INFO - done.
-2024-11-14 14:47:56,274 - INFO - Compute FCI determinant dimension using binomial coefficients...
-2024-11-14 14:47:56,274 - INFO - done.
-2024-11-14 14:47:56,380 - INFO - Hamiltonian features calculation run time (seconds): 278.578887
-2024-11-14 14:47:56,381 - INFO - wrote df_eigs to file: df_eigs.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.bin
-2024-11-14 14:47:56,381 - INFO - deleting file fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.
-2024-11-14 14:47:56,381 - INFO - appending data to file Hamiltonian_features.csv
-2024-11-14 14:47:56,390 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
-2024-11-14 14:47:56,390 - INFO - problem_instance UUID: b57eb979-5c09-4974-97b4-5862e109a1ae
-2024-11-14 14:47:56,390 - INFO - problem_instance short name: planted_solution_0008
-2024-11-14 14:47:56,390 - INFO - contains 1 associated Hamiltonians.
-2024-11-14 14:47:56,390 - INFO - number of supporting files: 1
-2024-11-14 14:47:56,390 - INFO - supporting data file UUID: 44060124-8f2d-4a91-80a9-5a29f0f4f716.
-2024-11-14 14:47:56,390 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz.
-2024-11-14 14:47:56,390 - INFO - assuming fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz is an FCIDUMP file.
-2024-11-14 14:47:56,390 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 14:47:56,394 - INFO - number of entries in database:  50
-2024-11-14 14:47:56,395 - INFO - FCIDUMP UUID 44060124-8f2d-4a91-80a9-5a29f0f4f716 not found in feature database.  Processing...
-2024-11-14 14:47:56,395 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz...
-2024-11-14 14:47:56,400 - INFO - Connected (version 2.0, client 0)
-2024-11-14 14:47:57,092 - INFO - Authentication (publickey) successful!
-2024-11-14 14:47:57,113 - INFO - [chan 0] Opened sftp connection (server version 3)
-2024-11-14 14:47:57,185 - INFO - [chan 0] sftp session closed.
-2024-11-14 14:47:57,186 - INFO - File fetched successfully from sftp.l3harris.com
-2024-11-14 14:47:57,187 - INFO - decompressing file fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz...
-2024-11-14 14:47:57,193 - INFO - ===============================================
-2024-11-14 14:47:57,194 - INFO - calculating Hamiltonian features...
-2024-11-14 14:47:57,194 - INFO - reading data from fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716
-2024-11-14 14:47:57,209 - INFO - finished reading FCIDUMP data.
-2024-11-14 14:47:57,209 - INFO - data['NORB']: 14
-2024-11-14 14:47:57,210 - INFO - len(data['H1']): 14
-2024-11-14 14:47:57,210 - INFO - ao2mo.restore...
-2024-11-14 14:47:57,210 - INFO - done.
-2024-11-14 14:47:57,210 - INFO - QuarticDirac(eri_4d, h1, norb)...
-2024-11-14 14:47:57,210 - INFO - done.
-2024-11-14 14:47:57,210 - INFO - majorana_operator_from_quartic(quartic_fermion)...
-2024-11-14 14:48:09,049 - INFO - done.
-2024-11-14 14:48:09,050 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
-2024-11-14 14:48:09,870 - INFO - done.
-2024-11-14 14:48:09,870 - INFO - compute_hypergraph_ham_features(pauli_data)...
-2024-11-14 14:48:09,901 - INFO - done.
-2024-11-14 14:48:09,901 - INFO - double_factorization_from_quartic(quartic_fermion)...
-2024-11-14 14:48:09,920 - INFO - done.
-2024-11-14 14:48:09,921 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
-2024-11-14 14:48:09,921 - INFO - done.
-2024-11-14 14:48:09,921 - INFO - Compute FCI determinant dimension using binomial coefficients...
-2024-11-14 14:48:09,921 - INFO - done.
-2024-11-14 14:48:09,925 - INFO - Hamiltonian features calculation run time (seconds): 12.730852
-2024-11-14 14:48:09,925 - INFO - wrote df_eigs to file: df_eigs.44060124-8f2d-4a91-80a9-5a29f0f4f716.bin
-2024-11-14 14:48:09,925 - INFO - deleting file fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.
-2024-11-14 14:48:09,925 - INFO - appending data to file Hamiltonian_features.csv
-2024-11-14 14:48:09,928 - INFO - parsing ../problem_instances/problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
-2024-11-14 14:48:09,930 - INFO - problem_instance UUID: 664ec8e4-09d5-41cc-6266-ddb26219366f
-2024-11-14 14:48:09,930 - INFO - problem_instance short name: mo_n2
-2024-11-14 14:48:09,930 - INFO - contains 4 associated Hamiltonians.
-2024-11-14 14:48:09,930 - INFO - number of supporting files: 1
-2024-11-14 14:48:09,931 - INFO - supporting data file UUID: 23aa47ca-9afe-4086-bd97-75de310e033e.
-2024-11-14 14:48:09,931 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz.
-2024-11-14 14:48:09,931 - INFO - assuming fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz is an FCIDUMP file.
-2024-11-14 14:48:09,931 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 14:48:09,937 - INFO - number of entries in database:  51
-2024-11-14 14:48:09,937 - INFO - FCIDUMP UUID 23aa47ca-9afe-4086-bd97-75de310e033e is already in the feature database.  Skipping it!
-2024-11-14 14:48:09,937 - INFO - number of supporting files: 1
-2024-11-14 14:48:09,937 - INFO - supporting data file UUID: e10bd99a-435c-41cd-84f1-41bd67890fc7.
-2024-11-14 14:48:09,937 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.gz.
-2024-11-14 14:48:09,937 - INFO - assuming fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.gz is an FCIDUMP file.
-2024-11-14 14:48:09,937 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 14:48:09,943 - INFO - number of entries in database:  51
-2024-11-14 14:48:09,943 - INFO - FCIDUMP UUID e10bd99a-435c-41cd-84f1-41bd67890fc7 is already in the feature database.  Skipping it!
-2024-11-14 14:48:09,944 - INFO - number of supporting files: 1
-2024-11-14 14:48:09,944 - INFO - supporting data file UUID: b71baf3c-d5f0-4f8d-aead-648ba69a058e.
-2024-11-14 14:48:09,944 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.gz.
-2024-11-14 14:48:09,944 - INFO - assuming fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.gz is an FCIDUMP file.
-2024-11-14 14:48:09,944 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 14:48:09,950 - INFO - number of entries in database:  51
-2024-11-14 14:48:09,950 - INFO - FCIDUMP UUID b71baf3c-d5f0-4f8d-aead-648ba69a058e is already in the feature database.  Skipping it!
-2024-11-14 14:48:09,950 - INFO - number of supporting files: 1
-2024-11-14 14:48:09,950 - INFO - supporting data file UUID: 77c12db8-c32e-4f88-8552-9762a0fff763.
-2024-11-14 14:48:09,950 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz.
-2024-11-14 14:48:09,950 - INFO - assuming fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz is an FCIDUMP file.
-2024-11-14 14:48:09,950 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 14:48:09,969 - INFO - number of entries in database:  51
-2024-11-14 14:48:09,969 - INFO - FCIDUMP UUID 77c12db8-c32e-4f88-8552-9762a0fff763 is already in the feature database.  Skipping it!
-2024-11-14 14:48:09,969 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
-2024-11-14 14:48:09,969 - INFO - problem_instance UUID: bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8
-2024-11-14 14:48:09,970 - INFO - problem_instance short name: planted_solution_0010
-2024-11-14 14:48:09,970 - INFO - contains 1 associated Hamiltonians.
-2024-11-14 14:48:09,970 - INFO - number of supporting files: 1
-2024-11-14 14:48:09,970 - INFO - supporting data file UUID: eea867d0-285e-462d-94ab-15579c782be7.
-2024-11-14 14:48:09,970 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz.
-2024-11-14 14:48:09,970 - INFO - assuming fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz is an FCIDUMP file.
-2024-11-14 14:48:09,970 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 14:48:09,976 - INFO - number of entries in database:  51
-2024-11-14 14:48:09,976 - INFO - FCIDUMP UUID eea867d0-285e-462d-94ab-15579c782be7 not found in feature database.  Processing...
-2024-11-14 14:48:09,976 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz...
-2024-11-14 14:48:09,988 - INFO - Connected (version 2.0, client 0)
-2024-11-14 14:48:10,666 - INFO - Authentication (publickey) successful!
-2024-11-14 14:48:10,694 - INFO - [chan 0] Opened sftp connection (server version 3)
-2024-11-14 14:48:10,799 - INFO - [chan 0] sftp session closed.
-2024-11-14 14:48:10,800 - INFO - File fetched successfully from sftp.l3harris.com
-2024-11-14 14:48:10,800 - INFO - decompressing file fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz...
-2024-11-14 14:48:10,838 - INFO - ===============================================
-2024-11-14 14:48:10,838 - INFO - calculating Hamiltonian features...
-2024-11-14 14:48:10,838 - INFO - reading data from fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7
-2024-11-14 14:48:11,121 - INFO - finished reading FCIDUMP data.
-2024-11-14 14:48:11,121 - INFO - data['NORB']: 30
-2024-11-14 14:48:11,121 - INFO - len(data['H1']): 30
-2024-11-14 14:48:11,121 - INFO - ao2mo.restore...
-2024-11-14 14:48:11,123 - INFO - done.
-2024-11-14 14:48:11,123 - INFO - QuarticDirac(eri_4d, h1, norb)...
-2024-11-14 14:48:11,123 - INFO - done.
-2024-11-14 14:48:11,123 - INFO - majorana_operator_from_quartic(quartic_fermion)...
-2024-11-14 15:00:17,620 - INFO - ===============================================
-2024-11-14 15:00:17,620 - INFO - overall start time: 2024-11-14 15:00:17.620013
-2024-11-14 15:00:17,620 - INFO - input directory: ../problem_instances/
-2024-11-14 15:00:17,620 - INFO - Hamiltonian features file: Hamiltonian_features.csv
-2024-11-14 15:00:17,621 - INFO - creating back up file Hamiltonian_features.csv.backup-2024-11-14-15-00.csv.
-2024-11-14 15:00:17,622 - INFO - parsing 17 files in the input directory
-2024-11-14 15:00:17,622 - INFO - file: problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
-2024-11-14 15:00:17,623 - INFO - file: problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
-2024-11-14 15:00:17,623 - INFO - file: problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
-2024-11-14 15:00:17,623 - INFO - file: problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
-2024-11-14 15:00:17,623 - INFO - file: problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
-2024-11-14 15:00:17,623 - INFO - file: problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
-2024-11-14 15:00:17,624 - INFO - file: problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
-2024-11-14 15:00:17,624 - INFO - file: problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
-2024-11-14 15:00:17,624 - INFO - file: problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
-2024-11-14 15:00:17,624 - INFO - file: problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
-2024-11-14 15:00:17,625 - INFO - file: problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
-2024-11-14 15:00:17,625 - INFO - file: problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
-2024-11-14 15:00:17,625 - INFO - file: problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
-2024-11-14 15:00:17,625 - INFO - file: problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
-2024-11-14 15:00:17,626 - INFO - file: problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
-2024-11-14 15:00:17,626 - INFO - file: problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
-2024-11-14 15:00:17,626 - INFO - file: problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
-2024-11-14 15:00:17,626 - INFO - parsing ../problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
-2024-11-14 15:00:17,627 - INFO - problem_instance UUID: dc8bdc56-5ebd-4996-6b81-81b1a06d8c76
-2024-11-14 15:00:17,628 - INFO - problem_instance short name: blue_dimer
-2024-11-14 15:00:17,628 - INFO - contains 12 associated Hamiltonians.
-2024-11-14 15:00:17,628 - INFO - number of supporting files: 1
-2024-11-14 15:00:17,629 - INFO - supporting data file UUID: 46967cfc-d867-40e8-bef0-9655c46cef29.
-2024-11-14 15:00:17,629 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz.
-2024-11-14 15:00:17,629 - INFO - assuming fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz is an FCIDUMP file.
-2024-11-14 15:00:17,629 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 15:00:17,639 - INFO - number of entries in database:  51
-2024-11-14 15:00:17,639 - INFO - FCIDUMP UUID 46967cfc-d867-40e8-bef0-9655c46cef29 is already in the feature database.  Skipping it!
-2024-11-14 15:00:17,640 - INFO - number of supporting files: 1
-2024-11-14 15:00:17,640 - INFO - supporting data file UUID: 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.
-2024-11-14 15:00:17,640 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz.
-2024-11-14 15:00:17,640 - INFO - assuming fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz is an FCIDUMP file.
-2024-11-14 15:00:17,640 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 15:00:17,648 - INFO - number of entries in database:  51
-2024-11-14 15:00:17,648 - INFO - FCIDUMP UUID 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5 is already in the feature database.  Skipping it!
-2024-11-14 15:00:17,648 - INFO - number of supporting files: 1
-2024-11-14 15:00:17,649 - INFO - supporting data file UUID: 7db0f859-073f-46af-9325-016a67229a4b.
-2024-11-14 15:00:17,649 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz.
-2024-11-14 15:00:17,649 - INFO - assuming fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz is an FCIDUMP file.
-2024-11-14 15:00:17,649 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 15:00:17,656 - INFO - number of entries in database:  51
-2024-11-14 15:00:17,657 - INFO - FCIDUMP UUID 7db0f859-073f-46af-9325-016a67229a4b is already in the feature database.  Skipping it!
-2024-11-14 15:00:17,657 - INFO - number of supporting files: 1
-2024-11-14 15:00:17,657 - INFO - supporting data file UUID: 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.
-2024-11-14 15:00:17,657 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz.
-2024-11-14 15:00:17,658 - INFO - assuming fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz is an FCIDUMP file.
-2024-11-14 15:00:17,658 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 15:00:17,665 - INFO - number of entries in database:  51
-2024-11-14 15:00:17,665 - INFO - FCIDUMP UUID 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b is already in the feature database.  Skipping it!
-2024-11-14 15:00:17,665 - INFO - number of supporting files: 1
-2024-11-14 15:00:17,666 - INFO - supporting data file UUID: a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.
-2024-11-14 15:00:17,666 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz.
-2024-11-14 15:00:17,666 - INFO - assuming fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz is an FCIDUMP file.
-2024-11-14 15:00:17,666 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 15:00:17,673 - INFO - number of entries in database:  51
-2024-11-14 15:00:17,674 - INFO - FCIDUMP UUID a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae is already in the feature database.  Skipping it!
-2024-11-14 15:00:17,674 - INFO - number of supporting files: 1
-2024-11-14 15:00:17,674 - INFO - supporting data file UUID: d9707874-28d5-48b6-824e-a2e6c8753437.
-2024-11-14 15:00:17,674 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz.
-2024-11-14 15:00:17,674 - INFO - assuming fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz is an FCIDUMP file.
-2024-11-14 15:00:17,675 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 15:00:17,682 - INFO - number of entries in database:  51
-2024-11-14 15:00:17,682 - INFO - FCIDUMP UUID d9707874-28d5-48b6-824e-a2e6c8753437 is already in the feature database.  Skipping it!
-2024-11-14 15:00:17,683 - INFO - number of supporting files: 1
-2024-11-14 15:00:17,683 - INFO - supporting data file UUID: 727ab190-e399-4bb6-a9b3-20ae57789bac.
-2024-11-14 15:00:17,683 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz.
-2024-11-14 15:00:17,683 - INFO - assuming fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz is an FCIDUMP file.
-2024-11-14 15:00:17,683 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 15:00:17,690 - INFO - number of entries in database:  51
-2024-11-14 15:00:17,691 - INFO - FCIDUMP UUID 727ab190-e399-4bb6-a9b3-20ae57789bac is already in the feature database.  Skipping it!
-2024-11-14 15:00:17,691 - INFO - number of supporting files: 1
-2024-11-14 15:00:17,691 - INFO - supporting data file UUID: e986eb83-6b9d-439e-85ca-a9b931eef4a2.
-2024-11-14 15:00:17,691 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz.
-2024-11-14 15:00:17,692 - INFO - assuming fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz is an FCIDUMP file.
-2024-11-14 15:00:17,692 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 15:00:17,699 - INFO - number of entries in database:  51
-2024-11-14 15:00:17,700 - INFO - FCIDUMP UUID e986eb83-6b9d-439e-85ca-a9b931eef4a2 is already in the feature database.  Skipping it!
-2024-11-14 15:00:17,700 - INFO - number of supporting files: 1
-2024-11-14 15:00:17,700 - INFO - supporting data file UUID: 6bf3207c-664b-4ed3-8e74-82b42e277234.
-2024-11-14 15:00:17,700 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz.
-2024-11-14 15:00:17,700 - INFO - assuming fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz is an FCIDUMP file.
-2024-11-14 15:00:17,700 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 15:00:17,707 - INFO - number of entries in database:  51
-2024-11-14 15:00:17,707 - INFO - FCIDUMP UUID 6bf3207c-664b-4ed3-8e74-82b42e277234 is already in the feature database.  Skipping it!
-2024-11-14 15:00:17,707 - INFO - number of supporting files: 1
-2024-11-14 15:00:17,707 - INFO - supporting data file UUID: fb3ecfad-6450-423e-aa58-d5cddab6f0f6.
-2024-11-14 15:00:17,707 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz.
-2024-11-14 15:00:17,708 - INFO - assuming fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz is an FCIDUMP file.
-2024-11-14 15:00:17,708 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 15:00:17,715 - INFO - number of entries in database:  51
-2024-11-14 15:00:17,715 - INFO - FCIDUMP UUID fb3ecfad-6450-423e-aa58-d5cddab6f0f6 is already in the feature database.  Skipping it!
-2024-11-14 15:00:17,715 - INFO - number of supporting files: 1
-2024-11-14 15:00:17,715 - INFO - supporting data file UUID: dc406285-bac1-4b99-afbf-06728b7d699b.
-2024-11-14 15:00:17,715 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz.
-2024-11-14 15:00:17,715 - INFO - assuming fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz is an FCIDUMP file.
-2024-11-14 15:00:17,715 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 15:00:17,723 - INFO - number of entries in database:  51
-2024-11-14 15:00:17,723 - INFO - FCIDUMP UUID dc406285-bac1-4b99-afbf-06728b7d699b is already in the feature database.  Skipping it!
-2024-11-14 15:00:17,723 - INFO - number of supporting files: 1
-2024-11-14 15:00:17,723 - INFO - supporting data file UUID: af9d6a83-7898-4c13-80eb-a83a533ebf2d.
-2024-11-14 15:00:17,723 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz.
-2024-11-14 15:00:17,723 - INFO - assuming fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz is an FCIDUMP file.
-2024-11-14 15:00:17,723 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 15:00:17,730 - INFO - number of entries in database:  51
-2024-11-14 15:00:17,731 - INFO - FCIDUMP UUID af9d6a83-7898-4c13-80eb-a83a533ebf2d is already in the feature database.  Skipping it!
-2024-11-14 15:00:17,731 - INFO - parsing ../problem_instances/problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
-2024-11-14 15:00:17,731 - INFO - problem_instance UUID: cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8
-2024-11-14 15:00:17,731 - INFO - problem_instance short name: mn_mono
-2024-11-14 15:00:17,731 - INFO - contains 8 associated Hamiltonians.
-2024-11-14 15:00:17,731 - INFO - number of supporting files: 1
-2024-11-14 15:00:17,731 - INFO - supporting data file UUID: 68af0b80-3d27-4aba-84f9-bcdd30a9255b.
-2024-11-14 15:00:17,731 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz.
-2024-11-14 15:00:17,731 - INFO - assuming fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz is an FCIDUMP file.
-2024-11-14 15:00:17,732 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 15:00:17,739 - INFO - number of entries in database:  51
-2024-11-14 15:00:17,739 - INFO - FCIDUMP UUID 68af0b80-3d27-4aba-84f9-bcdd30a9255b is already in the feature database.  Skipping it!
-2024-11-14 15:00:17,739 - INFO - number of supporting files: 1
-2024-11-14 15:00:17,739 - INFO - supporting data file UUID: 28a7820f-63fe-4920-aeec-a7ffe7e55d83.
-2024-11-14 15:00:17,739 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz.
-2024-11-14 15:00:17,739 - INFO - assuming fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz is an FCIDUMP file.
-2024-11-14 15:00:17,739 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 15:00:17,746 - INFO - number of entries in database:  51
-2024-11-14 15:00:17,747 - INFO - FCIDUMP UUID 28a7820f-63fe-4920-aeec-a7ffe7e55d83 is already in the feature database.  Skipping it!
-2024-11-14 15:00:17,747 - INFO - number of supporting files: 1
-2024-11-14 15:00:17,747 - INFO - supporting data file UUID: f738fcd6-7ddc-4d70-8ff9-4019e3718b04.
-2024-11-14 15:00:17,747 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz.
-2024-11-14 15:00:17,747 - INFO - assuming fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz is an FCIDUMP file.
-2024-11-14 15:00:17,747 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 15:00:17,754 - INFO - number of entries in database:  51
-2024-11-14 15:00:17,754 - INFO - FCIDUMP UUID f738fcd6-7ddc-4d70-8ff9-4019e3718b04 is already in the feature database.  Skipping it!
-2024-11-14 15:00:17,754 - INFO - number of supporting files: 1
-2024-11-14 15:00:17,754 - INFO - supporting data file UUID: 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.
-2024-11-14 15:00:17,754 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz.
-2024-11-14 15:00:17,754 - INFO - assuming fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz is an FCIDUMP file.
-2024-11-14 15:00:17,754 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 15:00:17,761 - INFO - number of entries in database:  51
-2024-11-14 15:00:17,762 - INFO - FCIDUMP UUID 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b is already in the feature database.  Skipping it!
-2024-11-14 15:00:17,762 - INFO - number of supporting files: 1
-2024-11-14 15:00:17,762 - INFO - supporting data file UUID: 027490ba-34f9-4340-89ab-27fd110d2821.
-2024-11-14 15:00:17,762 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz.
-2024-11-14 15:00:17,762 - INFO - assuming fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz is an FCIDUMP file.
-2024-11-14 15:00:17,762 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 15:00:17,769 - INFO - number of entries in database:  51
-2024-11-14 15:00:17,769 - INFO - FCIDUMP UUID 027490ba-34f9-4340-89ab-27fd110d2821 is already in the feature database.  Skipping it!
-2024-11-14 15:00:17,769 - INFO - number of supporting files: 1
-2024-11-14 15:00:17,769 - INFO - supporting data file UUID: bae2da57-6a69-483e-95bc-b77f72ebfba8.
-2024-11-14 15:00:17,769 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz.
-2024-11-14 15:00:17,770 - INFO - assuming fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz is an FCIDUMP file.
-2024-11-14 15:00:17,770 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 15:00:17,777 - INFO - number of entries in database:  51
-2024-11-14 15:00:17,777 - INFO - FCIDUMP UUID bae2da57-6a69-483e-95bc-b77f72ebfba8 is already in the feature database.  Skipping it!
-2024-11-14 15:00:17,777 - INFO - number of supporting files: 1
-2024-11-14 15:00:17,777 - INFO - supporting data file UUID: 72343006-774e-4192-b481-fa840ed25573.
-2024-11-14 15:00:17,777 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz.
-2024-11-14 15:00:17,777 - INFO - assuming fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz is an FCIDUMP file.
-2024-11-14 15:00:17,777 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 15:00:17,784 - INFO - number of entries in database:  51
-2024-11-14 15:00:17,785 - INFO - FCIDUMP UUID 72343006-774e-4192-b481-fa840ed25573 is already in the feature database.  Skipping it!
-2024-11-14 15:00:17,785 - INFO - number of supporting files: 1
-2024-11-14 15:00:17,785 - INFO - supporting data file UUID: ea55abec-8253-445d-85fa-914948b5e5a5.
-2024-11-14 15:00:17,785 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz.
-2024-11-14 15:00:17,785 - INFO - assuming fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz is an FCIDUMP file.
-2024-11-14 15:00:17,785 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 15:00:17,792 - INFO - number of entries in database:  51
-2024-11-14 15:00:17,792 - INFO - FCIDUMP UUID ea55abec-8253-445d-85fa-914948b5e5a5 is already in the feature database.  Skipping it!
-2024-11-14 15:00:17,792 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
-2024-11-14 15:00:17,792 - INFO - problem_instance UUID: 766ba2da-e72a-4e03-a739-f97269026fc4
-2024-11-14 15:00:17,792 - INFO - problem_instance short name: planted_solution_0011
-2024-11-14 15:00:17,792 - INFO - contains 1 associated Hamiltonians.
-2024-11-14 15:00:17,792 - INFO - number of supporting files: 1
-2024-11-14 15:00:17,792 - INFO - supporting data file UUID: befcf6f0-cfcb-49b7-b661-de48ad8a44c8.
-2024-11-14 15:00:17,793 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz.
-2024-11-14 15:00:17,793 - INFO - assuming fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz is an FCIDUMP file.
-2024-11-14 15:00:17,793 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 15:00:17,800 - INFO - number of entries in database:  51
-2024-11-14 15:00:17,800 - INFO - FCIDUMP UUID befcf6f0-cfcb-49b7-b661-de48ad8a44c8 is already in the feature database.  Skipping it!
-2024-11-14 15:00:17,800 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
-2024-11-14 15:00:17,800 - INFO - problem_instance UUID: b57eb979-5c09-4974-97b4-5862e109a1ae
-2024-11-14 15:00:17,800 - INFO - problem_instance short name: planted_solution_0008
-2024-11-14 15:00:17,800 - INFO - contains 1 associated Hamiltonians.
-2024-11-14 15:00:17,800 - INFO - number of supporting files: 1
-2024-11-14 15:00:17,800 - INFO - supporting data file UUID: 44060124-8f2d-4a91-80a9-5a29f0f4f716.
-2024-11-14 15:00:17,800 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz.
-2024-11-14 15:00:17,800 - INFO - assuming fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz is an FCIDUMP file.
-2024-11-14 15:00:17,801 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 15:00:17,808 - INFO - number of entries in database:  51
-2024-11-14 15:00:17,808 - INFO - FCIDUMP UUID 44060124-8f2d-4a91-80a9-5a29f0f4f716 is already in the feature database.  Skipping it!
-2024-11-14 15:00:17,808 - INFO - parsing ../problem_instances/problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
-2024-11-14 15:00:17,808 - INFO - problem_instance UUID: 664ec8e4-09d5-41cc-6266-ddb26219366f
-2024-11-14 15:00:17,808 - INFO - problem_instance short name: mo_n2
-2024-11-14 15:00:17,808 - INFO - contains 4 associated Hamiltonians.
-2024-11-14 15:00:17,808 - INFO - number of supporting files: 1
-2024-11-14 15:00:17,808 - INFO - supporting data file UUID: 23aa47ca-9afe-4086-bd97-75de310e033e.
-2024-11-14 15:00:17,809 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz.
-2024-11-14 15:00:17,809 - INFO - assuming fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz is an FCIDUMP file.
-2024-11-14 15:00:17,809 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 15:00:17,816 - INFO - number of entries in database:  51
-2024-11-14 15:00:17,816 - INFO - FCIDUMP UUID 23aa47ca-9afe-4086-bd97-75de310e033e is already in the feature database.  Skipping it!
-2024-11-14 15:00:17,816 - INFO - number of supporting files: 1
-2024-11-14 15:00:17,816 - INFO - supporting data file UUID: e10bd99a-435c-41cd-84f1-41bd67890fc7.
-2024-11-14 15:00:17,816 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.gz.
-2024-11-14 15:00:17,816 - INFO - assuming fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.gz is an FCIDUMP file.
-2024-11-14 15:00:17,816 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 15:00:17,823 - INFO - number of entries in database:  51
-2024-11-14 15:00:17,823 - INFO - FCIDUMP UUID e10bd99a-435c-41cd-84f1-41bd67890fc7 is already in the feature database.  Skipping it!
-2024-11-14 15:00:17,824 - INFO - number of supporting files: 1
-2024-11-14 15:00:17,824 - INFO - supporting data file UUID: b71baf3c-d5f0-4f8d-aead-648ba69a058e.
-2024-11-14 15:00:17,824 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.gz.
-2024-11-14 15:00:17,824 - INFO - assuming fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.gz is an FCIDUMP file.
-2024-11-14 15:00:17,824 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 15:00:17,831 - INFO - number of entries in database:  51
-2024-11-14 15:00:17,831 - INFO - FCIDUMP UUID b71baf3c-d5f0-4f8d-aead-648ba69a058e is already in the feature database.  Skipping it!
-2024-11-14 15:00:17,831 - INFO - number of supporting files: 1
-2024-11-14 15:00:17,831 - INFO - supporting data file UUID: 77c12db8-c32e-4f88-8552-9762a0fff763.
-2024-11-14 15:00:17,831 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz.
-2024-11-14 15:00:17,831 - INFO - assuming fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz is an FCIDUMP file.
-2024-11-14 15:00:17,831 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 15:00:17,838 - INFO - number of entries in database:  51
-2024-11-14 15:00:17,838 - INFO - FCIDUMP UUID 77c12db8-c32e-4f88-8552-9762a0fff763 is already in the feature database.  Skipping it!
-2024-11-14 15:00:17,838 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
-2024-11-14 15:00:17,838 - INFO - problem_instance UUID: bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8
-2024-11-14 15:00:17,839 - INFO - problem_instance short name: planted_solution_0010
-2024-11-14 15:00:17,839 - INFO - contains 1 associated Hamiltonians.
-2024-11-14 15:00:17,839 - INFO - number of supporting files: 1
-2024-11-14 15:00:17,839 - INFO - supporting data file UUID: eea867d0-285e-462d-94ab-15579c782be7.
-2024-11-14 15:00:17,839 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz.
-2024-11-14 15:00:17,839 - INFO - assuming fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz is an FCIDUMP file.
-2024-11-14 15:00:17,839 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 15:00:17,846 - INFO - number of entries in database:  51
-2024-11-14 15:00:17,846 - INFO - FCIDUMP UUID eea867d0-285e-462d-94ab-15579c782be7 not found in feature database.  Processing...
-2024-11-14 15:00:17,846 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz...
-2024-11-14 15:00:17,853 - INFO - Connected (version 2.0, client 0)
-2024-11-14 15:00:18,641 - INFO - Authentication (publickey) successful!
-2024-11-14 15:00:18,657 - INFO - [chan 0] Opened sftp connection (server version 3)
-2024-11-14 15:00:18,805 - INFO - [chan 0] sftp session closed.
-2024-11-14 15:00:18,805 - INFO - File fetched successfully from sftp.l3harris.com
-2024-11-14 15:00:18,805 - INFO - decompressing file fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz...
-2024-11-14 15:00:18,849 - INFO - ===============================================
-2024-11-14 15:00:18,849 - INFO - calculating Hamiltonian features...
-2024-11-14 15:00:18,849 - INFO - reading data from fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7
-2024-11-14 15:00:19,128 - INFO - finished reading FCIDUMP data.
-2024-11-14 15:00:19,128 - INFO - data['NORB']: 30
-2024-11-14 15:00:19,128 - INFO - len(data['H1']): 30
-2024-11-14 15:00:19,129 - INFO - ao2mo.restore...
-2024-11-14 15:00:19,132 - INFO - done.
-2024-11-14 15:00:19,132 - INFO - QuarticDirac(eri_4d, h1, norb)...
-2024-11-14 15:00:19,132 - INFO - done.
-2024-11-14 15:00:19,132 - INFO - majorana_operator_from_quartic(quartic_fermion)...
-2024-11-14 15:04:05,913 - INFO - done.
-2024-11-14 15:04:05,913 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
-2024-11-14 15:04:20,266 - INFO - done.
-2024-11-14 15:04:20,267 - INFO - compute_hypergraph_ham_features(pauli_data)...
-2024-11-14 15:04:21,217 - INFO - done.
-2024-11-14 15:04:21,218 - INFO - double_factorization_from_quartic(quartic_fermion)...
-2024-11-14 15:04:21,323 - INFO - done.
-2024-11-14 15:04:21,323 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
-2024-11-14 15:04:21,324 - INFO - done.
-2024-11-14 15:04:21,324 - INFO - Compute FCI determinant dimension using binomial coefficients...
-2024-11-14 15:04:21,324 - INFO - done.
-2024-11-14 15:04:21,443 - INFO - Hamiltonian features calculation run time (seconds): 242.593639
-2024-11-14 15:04:21,444 - INFO - wrote df_eigs to file: df_eigs.eea867d0-285e-462d-94ab-15579c782be7.bin
-2024-11-14 15:04:21,444 - INFO - deleting file fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.
-2024-11-14 15:04:21,445 - INFO - appending data to file Hamiltonian_features.csv
-2024-11-14 15:04:21,449 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
-2024-11-14 15:04:21,449 - INFO - problem_instance UUID: 42958a3e-8b35-4992-acd8-6711848066c1
-2024-11-14 15:04:21,449 - INFO - problem_instance short name: planted_solution_0006
-2024-11-14 15:04:21,449 - INFO - contains 1 associated Hamiltonians.
-2024-11-14 15:04:21,450 - INFO - number of supporting files: 1
-2024-11-14 15:04:21,450 - INFO - supporting data file UUID: a4b9a6bd-4479-44b2-b172-642f74396781.
-2024-11-14 15:04:21,451 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz.
-2024-11-14 15:04:21,451 - INFO - assuming fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz is an FCIDUMP file.
-2024-11-14 15:04:21,451 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 15:04:21,457 - INFO - number of entries in database:  52
-2024-11-14 15:04:21,457 - INFO - FCIDUMP UUID a4b9a6bd-4479-44b2-b172-642f74396781 not found in feature database.  Processing...
-2024-11-14 15:04:21,458 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz...
-2024-11-14 15:04:21,463 - INFO - Connected (version 2.0, client 0)
-2024-11-14 15:04:22,127 - INFO - Authentication (publickey) successful!
-2024-11-14 15:04:22,144 - INFO - [chan 0] Opened sftp connection (server version 3)
-2024-11-14 15:04:22,211 - INFO - [chan 0] sftp session closed.
-2024-11-14 15:04:22,212 - INFO - File fetched successfully from sftp.l3harris.com
-2024-11-14 15:04:22,213 - INFO - decompressing file fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz...
-2024-11-14 15:04:22,217 - INFO - ===============================================
-2024-11-14 15:04:22,217 - INFO - calculating Hamiltonian features...
-2024-11-14 15:04:22,217 - INFO - reading data from fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781
-2024-11-14 15:04:22,226 - INFO - finished reading FCIDUMP data.
-2024-11-14 15:04:22,226 - INFO - data['NORB']: 14
-2024-11-14 15:04:22,226 - INFO - len(data['H1']): 14
-2024-11-14 15:04:22,227 - INFO - ao2mo.restore...
-2024-11-14 15:04:22,227 - INFO - done.
-2024-11-14 15:04:22,227 - INFO - QuarticDirac(eri_4d, h1, norb)...
-2024-11-14 15:04:22,227 - INFO - done.
-2024-11-14 15:04:22,227 - INFO - majorana_operator_from_quartic(quartic_fermion)...
-2024-11-14 15:04:31,633 - INFO - done.
-2024-11-14 15:04:31,633 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
-2024-11-14 15:04:32,428 - INFO - done.
-2024-11-14 15:04:32,429 - INFO - compute_hypergraph_ham_features(pauli_data)...
-2024-11-14 15:04:32,457 - INFO - done.
-2024-11-14 15:04:32,458 - INFO - double_factorization_from_quartic(quartic_fermion)...
-2024-11-14 15:04:32,467 - INFO - done.
-2024-11-14 15:04:32,468 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
-2024-11-14 15:04:32,468 - INFO - done.
-2024-11-14 15:04:32,468 - INFO - Compute FCI determinant dimension using binomial coefficients...
-2024-11-14 15:04:32,469 - INFO - done.
-2024-11-14 15:04:32,474 - INFO - Hamiltonian features calculation run time (seconds): 10.256937
-2024-11-14 15:04:32,475 - INFO - wrote df_eigs to file: df_eigs.a4b9a6bd-4479-44b2-b172-642f74396781.bin
-2024-11-14 15:04:32,476 - INFO - deleting file fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.
-2024-11-14 15:04:32,476 - INFO - appending data to file Hamiltonian_features.csv
-2024-11-14 15:04:32,479 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
-2024-11-14 15:04:32,479 - INFO - problem_instance UUID: a37c86c0-1937-4f05-83ab-08a5fd104b7e
-2024-11-14 15:04:32,479 - INFO - problem_instance short name: planted_solution_0003
-2024-11-14 15:04:32,480 - INFO - contains 1 associated Hamiltonians.
-2024-11-14 15:04:32,480 - INFO - number of supporting files: 1
-2024-11-14 15:04:32,480 - INFO - supporting data file UUID: efddd28a-383d-4929-9335-22e54ba2ffbe.
-2024-11-14 15:04:32,480 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz.
-2024-11-14 15:04:32,480 - INFO - assuming fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz is an FCIDUMP file.
-2024-11-14 15:04:32,481 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 15:04:32,487 - INFO - number of entries in database:  53
-2024-11-14 15:04:32,487 - INFO - FCIDUMP UUID efddd28a-383d-4929-9335-22e54ba2ffbe not found in feature database.  Processing...
-2024-11-14 15:04:32,488 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz...
-2024-11-14 15:04:32,504 - INFO - Connected (version 2.0, client 0)
-2024-11-14 15:04:33,178 - INFO - Authentication (publickey) successful!
-2024-11-14 15:04:33,198 - INFO - [chan 0] Opened sftp connection (server version 3)
-2024-11-14 15:04:33,313 - INFO - [chan 0] sftp session closed.
-2024-11-14 15:04:33,313 - INFO - File fetched successfully from sftp.l3harris.com
-2024-11-14 15:04:33,314 - INFO - decompressing file fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz...
-2024-11-14 15:04:33,367 - INFO - ===============================================
-2024-11-14 15:04:33,367 - INFO - calculating Hamiltonian features...
-2024-11-14 15:04:33,367 - INFO - reading data from fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe
-2024-11-14 15:04:33,678 - INFO - finished reading FCIDUMP data.
-2024-11-14 15:04:33,679 - INFO - data['NORB']: 31
-2024-11-14 15:04:33,679 - INFO - len(data['H1']): 31
-2024-11-14 15:04:33,679 - INFO - ao2mo.restore...
-2024-11-14 15:04:33,681 - INFO - done.
-2024-11-14 15:04:33,681 - INFO - QuarticDirac(eri_4d, h1, norb)...
-2024-11-14 15:04:33,682 - INFO - done.
-2024-11-14 15:04:33,682 - INFO - majorana_operator_from_quartic(quartic_fermion)...
-2024-11-14 15:08:35,732 - INFO - done.
-2024-11-14 15:08:35,733 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
-2024-11-14 15:08:56,565 - INFO - done.
-2024-11-14 15:08:56,566 - INFO - compute_hypergraph_ham_features(pauli_data)...
-2024-11-14 15:08:58,181 - INFO - done.
-2024-11-14 15:08:58,181 - INFO - double_factorization_from_quartic(quartic_fermion)...
-2024-11-14 15:08:58,293 - INFO - done.
-2024-11-14 15:08:58,293 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
-2024-11-14 15:08:58,293 - INFO - done.
-2024-11-14 15:08:58,294 - INFO - Compute FCI determinant dimension using binomial coefficients...
-2024-11-14 15:08:58,294 - INFO - done.
-2024-11-14 15:08:58,430 - INFO - Hamiltonian features calculation run time (seconds): 265.062281
-2024-11-14 15:08:58,430 - INFO - wrote df_eigs to file: df_eigs.efddd28a-383d-4929-9335-22e54ba2ffbe.bin
-2024-11-14 15:08:58,431 - INFO - deleting file fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.
-2024-11-14 15:08:58,432 - INFO - appending data to file Hamiltonian_features.csv
-2024-11-14 15:08:58,435 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
-2024-11-14 15:08:58,435 - INFO - problem_instance UUID: 8db449b1-265b-4a66-b965-a2b4833a88d1
-2024-11-14 15:08:58,436 - INFO - problem_instance short name: planted_solution_0009
-2024-11-14 15:08:58,436 - INFO - contains 1 associated Hamiltonians.
-2024-11-14 15:08:58,436 - INFO - number of supporting files: 1
-2024-11-14 15:08:58,436 - INFO - supporting data file UUID: bbbbba1c-868c-45a5-b16c-0c17536e83d8.
-2024-11-14 15:08:58,436 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0009.bbbbba1c-868c-45a5-b16c-0c17536e83d8.gz.
-2024-11-14 15:08:58,436 - INFO - assuming fcidump.planted_solution_0009.bbbbba1c-868c-45a5-b16c-0c17536e83d8.gz is an FCIDUMP file.
-2024-11-14 15:08:58,437 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 15:08:58,443 - INFO - number of entries in database:  54
-2024-11-14 15:08:58,443 - INFO - FCIDUMP UUID bbbbba1c-868c-45a5-b16c-0c17536e83d8 not found in feature database.  Processing...
-2024-11-14 15:08:58,444 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0009.bbbbba1c-868c-45a5-b16c-0c17536e83d8.gz...
-2024-11-14 15:08:58,449 - INFO - Connected (version 2.0, client 0)
-2024-11-14 15:08:59,105 - INFO - Authentication (publickey) successful!
-2024-11-14 15:08:59,122 - INFO - [chan 0] Opened sftp connection (server version 3)
-2024-11-14 15:09:02,478 - INFO - [chan 0] sftp session closed.
-2024-11-14 15:09:02,478 - INFO - File fetched successfully from sftp.l3harris.com
-2024-11-14 15:09:02,478 - INFO - decompressing file fcidump.planted_solution_0009.bbbbba1c-868c-45a5-b16c-0c17536e83d8.gz...
-2024-11-14 15:09:03,446 - INFO - ===============================================
-2024-11-14 15:09:03,446 - INFO - calculating Hamiltonian features...
-2024-11-14 15:09:03,446 - INFO - reading data from fcidump.planted_solution_0009.bbbbba1c-868c-45a5-b16c-0c17536e83d8
-2024-11-14 15:09:10,967 - INFO - finished reading FCIDUMP data.
-2024-11-14 15:09:10,968 - INFO - data['NORB']: 69
-2024-11-14 15:09:10,968 - INFO - len(data['H1']): 69
-2024-11-14 15:09:10,968 - INFO - ao2mo.restore...
-2024-11-14 15:09:11,039 - INFO - done.
-2024-11-14 15:09:11,039 - INFO - QuarticDirac(eri_4d, h1, norb)...
-2024-11-14 15:09:11,039 - INFO - done.
-2024-11-14 15:09:11,039 - INFO - majorana_operator_from_quartic(quartic_fermion)...
-2024-11-14 16:53:04,046 - INFO - done.
-2024-11-14 16:53:04,046 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
-2024-11-14 17:03:21,948 - INFO - done.
-2024-11-14 17:03:21,948 - INFO - compute_hypergraph_ham_features(pauli_data)...
-2024-11-14 17:04:40,335 - INFO - done.
-2024-11-14 17:04:40,336 - INFO - double_factorization_from_quartic(quartic_fermion)...
-2024-11-14 17:04:47,304 - INFO - done.
-2024-11-14 17:04:47,304 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
-2024-11-14 17:04:47,305 - INFO - done.
-2024-11-14 17:04:47,305 - INFO - Compute FCI determinant dimension using binomial coefficients...
-2024-11-14 17:04:47,305 - INFO - done.
-2024-11-14 17:04:52,549 - INFO - Hamiltonian features calculation run time (seconds): 6949.102597
-2024-11-14 17:04:52,549 - INFO - wrote df_eigs to file: df_eigs.bbbbba1c-868c-45a5-b16c-0c17536e83d8.bin
-2024-11-14 17:04:52,549 - INFO - deleting file fcidump.planted_solution_0009.bbbbba1c-868c-45a5-b16c-0c17536e83d8.
-2024-11-14 17:04:52,566 - INFO - appending data to file Hamiltonian_features.csv
-2024-11-14 17:04:52,570 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
-2024-11-14 17:04:52,570 - INFO - problem_instance UUID: 3d3b9e8a-7842-4ca1-bd82-eddb9804972d
-2024-11-14 17:04:52,570 - INFO - problem_instance short name: planted_solution_0001
-2024-11-14 17:04:52,570 - INFO - contains 1 associated Hamiltonians.
-2024-11-14 17:04:52,570 - INFO - number of supporting files: 1
-2024-11-14 17:04:52,570 - INFO - supporting data file UUID: 3add17d8-cb86-4ae5-8474-96d272269d80.
-2024-11-14 17:04:52,570 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz.
-2024-11-14 17:04:52,571 - INFO - assuming fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz is an FCIDUMP file.
-2024-11-14 17:04:52,571 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 17:04:52,576 - INFO - number of entries in database:  55
-2024-11-14 17:04:52,577 - INFO - FCIDUMP UUID 3add17d8-cb86-4ae5-8474-96d272269d80 not found in feature database.  Processing...
-2024-11-14 17:04:52,577 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz...
-2024-11-14 17:04:52,582 - INFO - Connected (version 2.0, client 0)
-2024-11-14 17:04:53,239 - INFO - Authentication (publickey) successful!
-2024-11-14 17:04:53,255 - INFO - [chan 0] Opened sftp connection (server version 3)
-2024-11-14 17:04:53,394 - INFO - [chan 0] sftp session closed.
-2024-11-14 17:04:53,394 - INFO - File fetched successfully from sftp.l3harris.com
-2024-11-14 17:04:53,394 - INFO - decompressing file fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz...
-2024-11-14 17:04:53,397 - INFO - ===============================================
-2024-11-14 17:04:53,397 - INFO - calculating Hamiltonian features...
-2024-11-14 17:04:53,397 - INFO - reading data from fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80
-2024-11-14 17:04:53,411 - INFO - finished reading FCIDUMP data.
-2024-11-14 17:04:53,411 - INFO - data['NORB']: 14
-2024-11-14 17:04:53,411 - INFO - len(data['H1']): 14
-2024-11-14 17:04:53,411 - INFO - ao2mo.restore...
-2024-11-14 17:04:53,411 - INFO - done.
-2024-11-14 17:04:53,411 - INFO - QuarticDirac(eri_4d, h1, norb)...
-2024-11-14 17:04:53,411 - INFO - done.
-2024-11-14 17:04:53,411 - INFO - majorana_operator_from_quartic(quartic_fermion)...
-2024-11-14 17:05:02,885 - INFO - done.
-2024-11-14 17:05:02,885 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
-2024-11-14 17:05:03,409 - INFO - done.
-2024-11-14 17:05:03,409 - INFO - compute_hypergraph_ham_features(pauli_data)...
-2024-11-14 17:05:03,428 - INFO - done.
-2024-11-14 17:05:03,429 - INFO - double_factorization_from_quartic(quartic_fermion)...
-2024-11-14 17:05:03,434 - INFO - done.
-2024-11-14 17:05:03,435 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
-2024-11-14 17:05:03,435 - INFO - done.
-2024-11-14 17:05:03,435 - INFO - Compute FCI determinant dimension using binomial coefficients...
-2024-11-14 17:05:03,435 - INFO - done.
-2024-11-14 17:05:03,439 - INFO - Hamiltonian features calculation run time (seconds): 10.042441
-2024-11-14 17:05:03,440 - INFO - wrote df_eigs to file: df_eigs.3add17d8-cb86-4ae5-8474-96d272269d80.bin
-2024-11-14 17:05:03,440 - INFO - deleting file fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.
-2024-11-14 17:05:03,440 - INFO - appending data to file Hamiltonian_features.csv
-2024-11-14 17:05:03,442 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
-2024-11-14 17:05:03,442 - INFO - problem_instance UUID: 3aaf0bb4-b412-4746-922a-c380b4024d00
-2024-11-14 17:05:03,442 - INFO - problem_instance short name: planted_solution_0007
-2024-11-14 17:05:03,443 - INFO - contains 1 associated Hamiltonians.
-2024-11-14 17:05:03,443 - INFO - number of supporting files: 1
-2024-11-14 17:05:03,443 - INFO - supporting data file UUID: c594d63e-29c7-462a-b385-f70c6d7d8350.
-2024-11-14 17:05:03,443 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz.
-2024-11-14 17:05:03,443 - INFO - assuming fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz is an FCIDUMP file.
-2024-11-14 17:05:03,443 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 17:05:03,448 - INFO - number of entries in database:  56
-2024-11-14 17:05:03,449 - INFO - FCIDUMP UUID c594d63e-29c7-462a-b385-f70c6d7d8350 not found in feature database.  Processing...
-2024-11-14 17:05:03,449 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz...
-2024-11-14 17:05:03,464 - INFO - Connected (version 2.0, client 0)
-2024-11-14 17:05:04,128 - INFO - Authentication (publickey) successful!
-2024-11-14 17:05:04,143 - INFO - [chan 0] Opened sftp connection (server version 3)
-2024-11-14 17:05:04,262 - INFO - [chan 0] sftp session closed.
-2024-11-14 17:05:04,262 - INFO - File fetched successfully from sftp.l3harris.com
-2024-11-14 17:05:04,262 - INFO - decompressing file fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz...
-2024-11-14 17:05:04,304 - INFO - ===============================================
-2024-11-14 17:05:04,304 - INFO - calculating Hamiltonian features...
-2024-11-14 17:05:04,304 - INFO - reading data from fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350
-2024-11-14 17:05:04,611 - INFO - finished reading FCIDUMP data.
-2024-11-14 17:05:04,611 - INFO - data['NORB']: 31
-2024-11-14 17:05:04,611 - INFO - len(data['H1']): 31
-2024-11-14 17:05:04,612 - INFO - ao2mo.restore...
-2024-11-14 17:05:04,613 - INFO - done.
-2024-11-14 17:05:04,613 - INFO - QuarticDirac(eri_4d, h1, norb)...
-2024-11-14 17:05:04,613 - INFO - done.
-2024-11-14 17:05:04,613 - INFO - majorana_operator_from_quartic(quartic_fermion)...
-2024-11-14 17:09:02,112 - INFO - done.
-2024-11-14 17:09:02,112 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
-2024-11-14 17:09:23,106 - INFO - done.
-2024-11-14 17:09:23,106 - INFO - compute_hypergraph_ham_features(pauli_data)...
-2024-11-14 17:09:24,216 - INFO - done.
-2024-11-14 17:09:24,216 - INFO - double_factorization_from_quartic(quartic_fermion)...
-2024-11-14 17:09:24,297 - INFO - done.
-2024-11-14 17:09:24,297 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
-2024-11-14 17:09:24,297 - INFO - done.
-2024-11-14 17:09:24,297 - INFO - Compute FCI determinant dimension using binomial coefficients...
-2024-11-14 17:09:24,298 - INFO - done.
-2024-11-14 17:09:24,396 - INFO - Hamiltonian features calculation run time (seconds): 260.092225
-2024-11-14 17:09:24,397 - INFO - wrote df_eigs to file: df_eigs.c594d63e-29c7-462a-b385-f70c6d7d8350.bin
-2024-11-14 17:09:24,397 - INFO - deleting file fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.
-2024-11-14 17:09:24,399 - INFO - appending data to file Hamiltonian_features.csv
-2024-11-14 17:09:24,402 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
-2024-11-14 17:09:24,402 - INFO - problem_instance UUID: 00043d56-ed63-4266-907c-99c95c51b9db
-2024-11-14 17:09:24,402 - INFO - problem_instance short name: planted_solution_0002
-2024-11-14 17:09:24,402 - INFO - contains 1 associated Hamiltonians.
-2024-11-14 17:09:24,403 - INFO - number of supporting files: 1
-2024-11-14 17:09:24,403 - INFO - supporting data file UUID: 16f9288f-be7e-4f8a-ab09-0153263f83c7.
-2024-11-14 17:09:24,403 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0002.16f9288f-be7e-4f8a-ab09-0153263f83c7.gz.
-2024-11-14 17:09:24,403 - INFO - assuming fcidump.planted_solution_0002.16f9288f-be7e-4f8a-ab09-0153263f83c7.gz is an FCIDUMP file.
-2024-11-14 17:09:24,404 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 17:09:24,408 - INFO - number of entries in database:  57
-2024-11-14 17:09:24,408 - INFO - FCIDUMP UUID 16f9288f-be7e-4f8a-ab09-0153263f83c7 not found in feature database.  Processing...
-2024-11-14 17:09:24,409 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0002.16f9288f-be7e-4f8a-ab09-0153263f83c7.gz...
-2024-11-14 17:09:24,413 - INFO - Connected (version 2.0, client 0)
-2024-11-14 17:09:25,082 - INFO - Authentication (publickey) successful!
-2024-11-14 17:09:25,102 - INFO - [chan 0] Opened sftp connection (server version 3)
-2024-11-14 17:09:28,743 - INFO - [chan 0] sftp session closed.
-2024-11-14 17:09:28,743 - INFO - File fetched successfully from sftp.l3harris.com
-2024-11-14 17:09:28,743 - INFO - decompressing file fcidump.planted_solution_0002.16f9288f-be7e-4f8a-ab09-0153263f83c7.gz...
-2024-11-14 17:09:29,743 - INFO - ===============================================
-2024-11-14 17:09:29,743 - INFO - calculating Hamiltonian features...
-2024-11-14 17:09:29,744 - INFO - reading data from fcidump.planted_solution_0002.16f9288f-be7e-4f8a-ab09-0153263f83c7
-2024-11-14 17:09:37,221 - INFO - finished reading FCIDUMP data.
-2024-11-14 17:09:37,222 - INFO - data['NORB']: 69
-2024-11-14 17:09:37,222 - INFO - len(data['H1']): 69
-2024-11-14 17:09:37,222 - INFO - ao2mo.restore...
-2024-11-14 17:09:37,293 - INFO - done.
-2024-11-14 17:09:37,293 - INFO - QuarticDirac(eri_4d, h1, norb)...
-2024-11-14 17:09:37,293 - INFO - done.
-2024-11-14 17:09:37,293 - INFO - majorana_operator_from_quartic(quartic_fermion)...
-2024-11-14 18:52:59,896 - INFO - done.
-2024-11-14 18:52:59,897 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
-2024-11-14 19:03:31,694 - INFO - done.
-2024-11-14 19:03:31,694 - INFO - compute_hypergraph_ham_features(pauli_data)...
-2024-11-14 19:04:38,197 - INFO - done.
-2024-11-14 19:04:38,197 - INFO - double_factorization_from_quartic(quartic_fermion)...
-2024-11-14 19:04:44,616 - INFO - done.
-2024-11-14 19:04:44,616 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
-2024-11-14 19:04:44,617 - INFO - done.
-2024-11-14 19:04:44,617 - INFO - Compute FCI determinant dimension using binomial coefficients...
-2024-11-14 19:04:44,617 - INFO - done.
-2024-11-14 19:04:49,937 - INFO - Hamiltonian features calculation run time (seconds): 6920.19339
-2024-11-14 19:04:49,937 - INFO - wrote df_eigs to file: df_eigs.16f9288f-be7e-4f8a-ab09-0153263f83c7.bin
-2024-11-14 19:04:49,937 - INFO - deleting file fcidump.planted_solution_0002.16f9288f-be7e-4f8a-ab09-0153263f83c7.
-2024-11-14 19:04:49,956 - INFO - appending data to file Hamiltonian_features.csv
-2024-11-14 19:04:49,959 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
-2024-11-14 19:04:49,960 - INFO - problem_instance UUID: e0adafc5-789e-43e6-8f9e-e718da28de3a
-2024-11-14 19:04:49,960 - INFO - problem_instance short name: planted_solution_0004
-2024-11-14 19:04:49,960 - INFO - contains 1 associated Hamiltonians.
-2024-11-14 19:04:49,960 - INFO - number of supporting files: 1
-2024-11-14 19:04:49,960 - INFO - supporting data file UUID: 52ddfe55-8758-448b-a6b1-3afdab85fdf4.
-2024-11-14 19:04:49,960 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0004.52ddfe55-8758-448b-a6b1-3afdab85fdf4.gz.
-2024-11-14 19:04:49,960 - INFO - assuming fcidump.planted_solution_0004.52ddfe55-8758-448b-a6b1-3afdab85fdf4.gz is an FCIDUMP file.
-2024-11-14 19:04:49,960 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 19:04:49,966 - INFO - number of entries in database:  58
-2024-11-14 19:04:49,967 - INFO - FCIDUMP UUID 52ddfe55-8758-448b-a6b1-3afdab85fdf4 not found in feature database.  Processing...
-2024-11-14 19:04:49,967 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0004.52ddfe55-8758-448b-a6b1-3afdab85fdf4.gz...
-2024-11-14 19:04:49,972 - INFO - Connected (version 2.0, client 0)
-2024-11-14 19:04:50,616 - INFO - Authentication (publickey) successful!
-2024-11-14 19:04:50,634 - INFO - [chan 0] Opened sftp connection (server version 3)
-2024-11-14 19:04:55,498 - INFO - [chan 0] sftp session closed.
-2024-11-14 19:04:55,498 - INFO - File fetched successfully from sftp.l3harris.com
-2024-11-14 19:04:55,498 - INFO - decompressing file fcidump.planted_solution_0004.52ddfe55-8758-448b-a6b1-3afdab85fdf4.gz...
-2024-11-14 19:04:56,579 - INFO - ===============================================
-2024-11-14 19:04:56,579 - INFO - calculating Hamiltonian features...
-2024-11-14 19:04:56,579 - INFO - reading data from fcidump.planted_solution_0004.52ddfe55-8758-448b-a6b1-3afdab85fdf4
-2024-11-14 19:05:04,608 - INFO - finished reading FCIDUMP data.
-2024-11-14 19:05:04,608 - INFO - data['NORB']: 70
-2024-11-14 19:05:04,608 - INFO - len(data['H1']): 70
-2024-11-14 19:05:04,608 - INFO - ao2mo.restore...
-2024-11-14 19:05:04,683 - INFO - done.
-2024-11-14 19:05:04,683 - INFO - QuarticDirac(eri_4d, h1, norb)...
-2024-11-14 19:05:04,683 - INFO - done.
-2024-11-14 19:05:04,683 - INFO - majorana_operator_from_quartic(quartic_fermion)...
-2024-11-14 20:54:21,255 - INFO - done.
-2024-11-14 20:54:21,256 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
-2024-11-14 21:05:19,464 - INFO - done.
-2024-11-14 21:05:19,464 - INFO - compute_hypergraph_ham_features(pauli_data)...
-2024-11-14 21:06:38,686 - INFO - done.
-2024-11-14 21:06:38,686 - INFO - double_factorization_from_quartic(quartic_fermion)...
-2024-11-14 21:06:46,395 - INFO - done.
-2024-11-14 21:06:46,395 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
-2024-11-14 21:06:46,395 - INFO - done.
-2024-11-14 21:06:46,395 - INFO - Compute FCI determinant dimension using binomial coefficients...
-2024-11-14 21:06:46,396 - INFO - done.
-2024-11-14 21:06:52,126 - INFO - Hamiltonian features calculation run time (seconds): 7315.54638
-2024-11-14 21:06:52,126 - INFO - wrote df_eigs to file: df_eigs.52ddfe55-8758-448b-a6b1-3afdab85fdf4.bin
-2024-11-14 21:06:52,127 - INFO - deleting file fcidump.planted_solution_0004.52ddfe55-8758-448b-a6b1-3afdab85fdf4.
-2024-11-14 21:06:52,147 - INFO - appending data to file Hamiltonian_features.csv
-2024-11-14 21:06:52,151 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
-2024-11-14 21:06:52,151 - INFO - problem_instance UUID: 7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13
-2024-11-14 21:06:52,151 - INFO - problem_instance short name: planted_solution_0005
-2024-11-14 21:06:52,151 - INFO - contains 1 associated Hamiltonians.
-2024-11-14 21:06:52,151 - INFO - number of supporting files: 1
-2024-11-14 21:06:52,151 - INFO - supporting data file UUID: 0ddeaaab-a6ef-436b-8189-290afa6408ea.
-2024-11-14 21:06:52,151 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz.
-2024-11-14 21:06:52,151 - INFO - assuming fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz is an FCIDUMP file.
-2024-11-14 21:06:52,152 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 21:06:52,158 - INFO - number of entries in database:  59
-2024-11-14 21:06:52,158 - INFO - FCIDUMP UUID 0ddeaaab-a6ef-436b-8189-290afa6408ea not found in feature database.  Processing...
-2024-11-14 21:06:52,158 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz...
-2024-11-14 21:06:52,179 - INFO - Connected (version 2.0, client 0)
-2024-11-14 21:06:52,872 - INFO - Authentication (publickey) successful!
-2024-11-14 21:06:52,886 - INFO - [chan 0] Opened sftp connection (server version 3)
-2024-11-14 21:06:52,993 - INFO - [chan 0] sftp session closed.
-2024-11-14 21:06:52,994 - INFO - File fetched successfully from sftp.l3harris.com
-2024-11-14 21:06:52,994 - INFO - decompressing file fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz...
-2024-11-14 21:06:52,995 - INFO - ===============================================
-2024-11-14 21:06:52,995 - INFO - calculating Hamiltonian features...
-2024-11-14 21:06:52,996 - INFO - reading data from fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea
-2024-11-14 21:06:53,004 - INFO - finished reading FCIDUMP data.
-2024-11-14 21:06:53,005 - INFO - data['NORB']: 14
-2024-11-14 21:06:53,005 - INFO - len(data['H1']): 14
-2024-11-14 21:06:53,005 - INFO - ao2mo.restore...
-2024-11-14 21:06:53,005 - INFO - done.
-2024-11-14 21:06:53,005 - INFO - QuarticDirac(eri_4d, h1, norb)...
-2024-11-14 21:06:53,005 - INFO - done.
-2024-11-14 21:06:53,005 - INFO - majorana_operator_from_quartic(quartic_fermion)...
-2024-11-14 21:07:00,602 - INFO - done.
-2024-11-14 21:07:00,602 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
-2024-11-14 21:07:01,126 - INFO - done.
-2024-11-14 21:07:01,126 - INFO - compute_hypergraph_ham_features(pauli_data)...
-2024-11-14 21:07:01,147 - INFO - done.
-2024-11-14 21:07:01,147 - INFO - double_factorization_from_quartic(quartic_fermion)...
-2024-11-14 21:07:01,151 - INFO - done.
-2024-11-14 21:07:01,151 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
-2024-11-14 21:07:01,151 - INFO - done.
-2024-11-14 21:07:01,151 - INFO - Compute FCI determinant dimension using binomial coefficients...
-2024-11-14 21:07:01,151 - INFO - done.
-2024-11-14 21:07:01,155 - INFO - Hamiltonian features calculation run time (seconds): 8.159054
-2024-11-14 21:07:01,155 - INFO - wrote df_eigs to file: df_eigs.0ddeaaab-a6ef-436b-8189-290afa6408ea.bin
-2024-11-14 21:07:01,155 - INFO - deleting file fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.
-2024-11-14 21:07:01,155 - INFO - appending data to file Hamiltonian_features.csv
-2024-11-14 21:07:01,157 - INFO - parsing ../problem_instances/problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
-2024-11-14 21:07:01,164 - INFO - problem_instance UUID: 7213642b-5f16-48be-d5e5-2bc42ebb8526
-2024-11-14 21:07:01,165 - INFO - problem_instance short name: ru_mono
-2024-11-14 21:07:01,165 - INFO - contains 6 associated Hamiltonians.
-2024-11-14 21:07:01,165 - INFO - number of supporting files: 1
-2024-11-14 21:07:01,165 - INFO - supporting data file UUID: cb60079d-5a30-4e3a-89d5-dbe95822df5e.
-2024-11-14 21:07:01,165 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz.
-2024-11-14 21:07:01,165 - INFO - assuming fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz is an FCIDUMP file.
-2024-11-14 21:07:01,165 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 21:07:01,172 - INFO - number of entries in database:  60
-2024-11-14 21:07:01,172 - INFO - FCIDUMP UUID cb60079d-5a30-4e3a-89d5-dbe95822df5e is already in the feature database.  Skipping it!
-2024-11-14 21:07:01,172 - INFO - number of supporting files: 1
-2024-11-14 21:07:01,172 - INFO - supporting data file UUID: 4811297e-a8df-4150-9d4d-376fd0c6e9cd.
-2024-11-14 21:07:01,172 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz.
-2024-11-14 21:07:01,172 - INFO - assuming fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz is an FCIDUMP file.
-2024-11-14 21:07:01,173 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 21:07:01,180 - INFO - number of entries in database:  60
-2024-11-14 21:07:01,180 - INFO - FCIDUMP UUID 4811297e-a8df-4150-9d4d-376fd0c6e9cd is already in the feature database.  Skipping it!
-2024-11-14 21:07:01,180 - INFO - number of supporting files: 1
-2024-11-14 21:07:01,181 - INFO - supporting data file UUID: 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.
-2024-11-14 21:07:01,181 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz.
-2024-11-14 21:07:01,181 - INFO - assuming fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz is an FCIDUMP file.
-2024-11-14 21:07:01,181 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 21:07:01,185 - INFO - number of entries in database:  60
-2024-11-14 21:07:01,185 - INFO - FCIDUMP UUID 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b is already in the feature database.  Skipping it!
-2024-11-14 21:07:01,185 - INFO - number of supporting files: 1
-2024-11-14 21:07:01,185 - INFO - supporting data file UUID: a2417602-4e97-4395-b3f0-1e29262c8053.
-2024-11-14 21:07:01,185 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz.
-2024-11-14 21:07:01,186 - INFO - assuming fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz is an FCIDUMP file.
-2024-11-14 21:07:01,186 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 21:07:01,190 - INFO - number of entries in database:  60
-2024-11-14 21:07:01,190 - INFO - FCIDUMP UUID a2417602-4e97-4395-b3f0-1e29262c8053 is already in the feature database.  Skipping it!
-2024-11-14 21:07:01,190 - INFO - number of supporting files: 1
-2024-11-14 21:07:01,190 - INFO - supporting data file UUID: 51f7d629-9a0e-4688-8562-59a5f0c0a404.
-2024-11-14 21:07:01,190 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz.
-2024-11-14 21:07:01,190 - INFO - assuming fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz is an FCIDUMP file.
-2024-11-14 21:07:01,190 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 21:07:01,195 - INFO - number of entries in database:  60
-2024-11-14 21:07:01,195 - INFO - FCIDUMP UUID 51f7d629-9a0e-4688-8562-59a5f0c0a404 is already in the feature database.  Skipping it!
-2024-11-14 21:07:01,195 - INFO - number of supporting files: 1
-2024-11-14 21:07:01,195 - INFO - supporting data file UUID: 7be1766a-b3f7-4779-9a69-f4358645831b.
-2024-11-14 21:07:01,195 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz.
-2024-11-14 21:07:01,195 - INFO - assuming fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz is an FCIDUMP file.
-2024-11-14 21:07:01,195 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 21:07:01,199 - INFO - number of entries in database:  60
-2024-11-14 21:07:01,199 - INFO - FCIDUMP UUID 7be1766a-b3f7-4779-9a69-f4358645831b is already in the feature database.  Skipping it!
-2024-11-14 21:07:01,199 - INFO - parsing ../problem_instances/problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
-2024-11-14 21:07:01,201 - INFO - problem_instance UUID: 90d4e4fc-1216-4846-b45f-198c0530e29b
-2024-11-14 21:07:01,201 - INFO - problem_instance short name: mo2_n2
-2024-11-14 21:07:01,201 - INFO - contains 3 associated Hamiltonians.
-2024-11-14 21:07:01,201 - INFO - number of supporting files: 1
-2024-11-14 21:07:01,201 - INFO - supporting data file UUID: 09c3ddd5-0187-46e8-95c3-157c470cb69a.
-2024-11-14 21:07:01,201 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.13_1_lut_ts_noncan_0.2_new.09c3ddd5-0187-46e8-95c3-157c470cb69a.gz.
-2024-11-14 21:07:01,201 - INFO - assuming fcidump.13_1_lut_ts_noncan_0.2_new.09c3ddd5-0187-46e8-95c3-157c470cb69a.gz is an FCIDUMP file.
-2024-11-14 21:07:01,201 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 21:07:01,205 - INFO - number of entries in database:  60
-2024-11-14 21:07:01,205 - INFO - FCIDUMP UUID 09c3ddd5-0187-46e8-95c3-157c470cb69a is already in the feature database.  Skipping it!
-2024-11-14 21:07:01,205 - INFO - number of supporting files: 1
-2024-11-14 21:07:01,205 - INFO - supporting data file UUID: f36a9dbc-c34a-401f-8ea6-dc996d785edf.
-2024-11-14 21:07:01,205 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.14_1_lut_prod_noncan_0.2_new.f36a9dbc-c34a-401f-8ea6-dc996d785edf.gz.
-2024-11-14 21:07:01,205 - INFO - assuming fcidump.14_1_lut_prod_noncan_0.2_new.f36a9dbc-c34a-401f-8ea6-dc996d785edf.gz is an FCIDUMP file.
-2024-11-14 21:07:01,205 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 21:07:01,209 - INFO - number of entries in database:  60
-2024-11-14 21:07:01,209 - INFO - FCIDUMP UUID f36a9dbc-c34a-401f-8ea6-dc996d785edf is already in the feature database.  Skipping it!
-2024-11-14 21:07:01,209 - INFO - number of supporting files: 1
-2024-11-14 21:07:01,210 - INFO - supporting data file UUID: 9cba211b-820c-4ad4-a050-336e8049e1c7.
-2024-11-14 21:07:01,210 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.15_1_lut_react_noncan_0.2_new.9cba211b-820c-4ad4-a050-336e8049e1c7.gz.
-2024-11-14 21:07:01,210 - INFO - assuming fcidump.15_1_lut_react_noncan_0.2_new.9cba211b-820c-4ad4-a050-336e8049e1c7.gz is an FCIDUMP file.
-2024-11-14 21:07:01,210 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 21:07:01,213 - INFO - number of entries in database:  60
-2024-11-14 21:07:01,214 - INFO - FCIDUMP UUID 9cba211b-820c-4ad4-a050-336e8049e1c7 is already in the feature database.  Skipping it!
-2024-11-14 21:07:01,214 - INFO - parsing ../problem_instances/problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
-2024-11-14 21:07:01,223 - INFO - problem_instance UUID: 8a3787cc-d3d0-42a8-d9a9-7de2aed45208
-2024-11-14 21:07:01,223 - INFO - problem_instance short name: mo_n2_pincer
-2024-11-14 21:07:01,223 - INFO - contains 16 associated Hamiltonians.
-2024-11-14 21:07:01,223 - INFO - number of supporting files: 1
-2024-11-14 21:07:01,223 - INFO - supporting data file UUID: 4476d0ff-9618-4774-9619-e3f223249cea.
-2024-11-14 21:07:01,223 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.16_ts_1over4a_noncan_0.2_new.4476d0ff-9618-4774-9619-e3f223249cea.gz.
-2024-11-14 21:07:01,223 - INFO - assuming fcidump.16_ts_1over4a_noncan_0.2_new.4476d0ff-9618-4774-9619-e3f223249cea.gz is an FCIDUMP file.
-2024-11-14 21:07:01,223 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 21:07:01,227 - INFO - number of entries in database:  60
-2024-11-14 21:07:01,227 - INFO - FCIDUMP UUID 4476d0ff-9618-4774-9619-e3f223249cea is already in the feature database.  Skipping it!
-2024-11-14 21:07:01,227 - INFO - number of supporting files: 1
-2024-11-14 21:07:01,227 - INFO - supporting data file UUID: d74d0c01-8507-445b-bec1-f02bafbbfaab.
-2024-11-14 21:07:01,227 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.17_ts_1over4a_noncan_0.2_new.d74d0c01-8507-445b-bec1-f02bafbbfaab.gz.
-2024-11-14 21:07:01,227 - INFO - assuming fcidump.17_ts_1over4a_noncan_0.2_new.d74d0c01-8507-445b-bec1-f02bafbbfaab.gz is an FCIDUMP file.
-2024-11-14 21:07:01,227 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 21:07:01,231 - INFO - number of entries in database:  60
-2024-11-14 21:07:01,231 - INFO - FCIDUMP UUID d74d0c01-8507-445b-bec1-f02bafbbfaab is already in the feature database.  Skipping it!
-2024-11-14 21:07:01,232 - INFO - number of supporting files: 1
-2024-11-14 21:07:01,232 - INFO - supporting data file UUID: f6516937-6182-4dae-a39c-f94c0d72bf70.
-2024-11-14 21:07:01,232 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.18_I_noncan_0.2_new.f6516937-6182-4dae-a39c-f94c0d72bf70.gz.
-2024-11-14 21:07:01,232 - INFO - assuming fcidump.18_I_noncan_0.2_new.f6516937-6182-4dae-a39c-f94c0d72bf70.gz is an FCIDUMP file.
-2024-11-14 21:07:01,232 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 21:07:01,236 - INFO - number of entries in database:  60
-2024-11-14 21:07:01,236 - INFO - FCIDUMP UUID f6516937-6182-4dae-a39c-f94c0d72bf70 is already in the feature database.  Skipping it!
-2024-11-14 21:07:01,236 - INFO - number of supporting files: 1
-2024-11-14 21:07:01,236 - INFO - supporting data file UUID: 53abfc75-37a3-440c-a023-6e4cbffecd6a.
-2024-11-14 21:07:01,236 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.19_I_noncan_0.2_new.53abfc75-37a3-440c-a023-6e4cbffecd6a.gz.
-2024-11-14 21:07:01,236 - INFO - assuming fcidump.19_I_noncan_0.2_new.53abfc75-37a3-440c-a023-6e4cbffecd6a.gz is an FCIDUMP file.
-2024-11-14 21:07:01,236 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 21:07:01,240 - INFO - number of entries in database:  60
-2024-11-14 21:07:01,240 - INFO - FCIDUMP UUID 53abfc75-37a3-440c-a023-6e4cbffecd6a is already in the feature database.  Skipping it!
-2024-11-14 21:07:01,240 - INFO - number of supporting files: 1
-2024-11-14 21:07:01,240 - INFO - supporting data file UUID: 3527a125-6e74-4df9-a9ac-ebba7d8b84ff.
-2024-11-14 21:07:01,240 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz.
-2024-11-14 21:07:01,240 - INFO - assuming fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz is an FCIDUMP file.
-2024-11-14 21:07:01,240 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 21:07:01,244 - INFO - number of entries in database:  60
-2024-11-14 21:07:01,244 - INFO - FCIDUMP UUID 3527a125-6e74-4df9-a9ac-ebba7d8b84ff is already in the feature database.  Skipping it!
-2024-11-14 21:07:01,244 - INFO - number of supporting files: 1
-2024-11-14 21:07:01,244 - INFO - supporting data file UUID: 7fc6d81a-8e1c-436f-ade2-93aed1dfee42.
-2024-11-14 21:07:01,244 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz.
-2024-11-14 21:07:01,244 - INFO - assuming fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz is an FCIDUMP file.
-2024-11-14 21:07:01,244 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 21:07:01,248 - INFO - number of entries in database:  60
-2024-11-14 21:07:01,248 - INFO - FCIDUMP UUID 7fc6d81a-8e1c-436f-ade2-93aed1dfee42 is already in the feature database.  Skipping it!
-2024-11-14 21:07:01,248 - INFO - number of supporting files: 1
-2024-11-14 21:07:01,248 - INFO - supporting data file UUID: 2e1dab84-5b1a-4521-8d36-78117ab88bbd.
-2024-11-14 21:07:01,248 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.22_pc-_noncan_0.2_new.2e1dab84-5b1a-4521-8d36-78117ab88bbd.gz.
-2024-11-14 21:07:01,248 - INFO - assuming fcidump.22_pc-_noncan_0.2_new.2e1dab84-5b1a-4521-8d36-78117ab88bbd.gz is an FCIDUMP file.
-2024-11-14 21:07:01,249 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 21:07:01,252 - INFO - number of entries in database:  60
-2024-11-14 21:07:01,252 - INFO - FCIDUMP UUID 2e1dab84-5b1a-4521-8d36-78117ab88bbd is already in the feature database.  Skipping it!
-2024-11-14 21:07:01,252 - INFO - number of supporting files: 1
-2024-11-14 21:07:01,253 - INFO - supporting data file UUID: 21b0efe8-adc7-44c2-ac49-671cc4b4a1ee.
-2024-11-14 21:07:01,253 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.23_pc-_noncan_0.2_new.21b0efe8-adc7-44c2-ac49-671cc4b4a1ee.gz.
-2024-11-14 21:07:01,253 - INFO - assuming fcidump.23_pc-_noncan_0.2_new.21b0efe8-adc7-44c2-ac49-671cc4b4a1ee.gz is an FCIDUMP file.
-2024-11-14 21:07:01,253 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 21:07:01,256 - INFO - number of entries in database:  60
-2024-11-14 21:07:01,256 - INFO - FCIDUMP UUID 21b0efe8-adc7-44c2-ac49-671cc4b4a1ee is already in the feature database.  Skipping it!
-2024-11-14 21:07:01,257 - INFO - number of supporting files: 1
-2024-11-14 21:07:01,257 - INFO - supporting data file UUID: b96f67e6-fafe-4ccd-ac6f-67afb52f3835.
-2024-11-14 21:07:01,257 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz.
-2024-11-14 21:07:01,257 - INFO - assuming fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz is an FCIDUMP file.
-2024-11-14 21:07:01,257 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 21:07:01,260 - INFO - number of entries in database:  60
-2024-11-14 21:07:01,261 - INFO - FCIDUMP UUID b96f67e6-fafe-4ccd-ac6f-67afb52f3835 is already in the feature database.  Skipping it!
-2024-11-14 21:07:01,261 - INFO - number of supporting files: 1
-2024-11-14 21:07:01,261 - INFO - supporting data file UUID: 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.
-2024-11-14 21:07:01,261 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz.
-2024-11-14 21:07:01,261 - INFO - assuming fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz is an FCIDUMP file.
-2024-11-14 21:07:01,261 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 21:07:01,265 - INFO - number of entries in database:  60
-2024-11-14 21:07:01,265 - INFO - FCIDUMP UUID 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4 is already in the feature database.  Skipping it!
-2024-11-14 21:07:01,265 - INFO - number of supporting files: 1
-2024-11-14 21:07:01,265 - INFO - supporting data file UUID: bed1771c-394c-44e6-93e3-ca41732326d2.
-2024-11-14 21:07:01,265 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz.
-2024-11-14 21:07:01,265 - INFO - assuming fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz is an FCIDUMP file.
-2024-11-14 21:07:01,265 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 21:07:01,269 - INFO - number of entries in database:  60
-2024-11-14 21:07:01,269 - INFO - FCIDUMP UUID bed1771c-394c-44e6-93e3-ca41732326d2 is already in the feature database.  Skipping it!
-2024-11-14 21:07:01,269 - INFO - number of supporting files: 1
-2024-11-14 21:07:01,269 - INFO - supporting data file UUID: 98016425-092d-41a4-b397-9b4b237c582a.
-2024-11-14 21:07:01,269 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz.
-2024-11-14 21:07:01,269 - INFO - assuming fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz is an FCIDUMP file.
-2024-11-14 21:07:01,269 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 21:07:01,273 - INFO - number of entries in database:  60
-2024-11-14 21:07:01,274 - INFO - FCIDUMP UUID 98016425-092d-41a4-b397-9b4b237c582a is already in the feature database.  Skipping it!
-2024-11-14 21:07:01,274 - INFO - number of supporting files: 1
-2024-11-14 21:07:01,274 - INFO - supporting data file UUID: e03635b0-a537-4a58-9f3e-c7114715e47d.
-2024-11-14 21:07:01,274 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz.
-2024-11-14 21:07:01,274 - INFO - assuming fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz is an FCIDUMP file.
-2024-11-14 21:07:01,274 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 21:07:01,278 - INFO - number of entries in database:  60
-2024-11-14 21:07:01,278 - INFO - FCIDUMP UUID e03635b0-a537-4a58-9f3e-c7114715e47d is already in the feature database.  Skipping it!
-2024-11-14 21:07:01,278 - INFO - number of supporting files: 1
-2024-11-14 21:07:01,278 - INFO - supporting data file UUID: f7797f63-30ab-40e0-8ca6-042c9aa932b4.
-2024-11-14 21:07:01,278 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz.
-2024-11-14 21:07:01,278 - INFO - assuming fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz is an FCIDUMP file.
-2024-11-14 21:07:01,279 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 21:07:01,282 - INFO - number of entries in database:  60
-2024-11-14 21:07:01,283 - INFO - FCIDUMP UUID f7797f63-30ab-40e0-8ca6-042c9aa932b4 is already in the feature database.  Skipping it!
-2024-11-14 21:07:01,283 - INFO - number of supporting files: 1
-2024-11-14 21:07:01,283 - INFO - supporting data file UUID: e701d53e-63fe-47f1-b727-39457c9207e6.
-2024-11-14 21:07:01,283 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz.
-2024-11-14 21:07:01,283 - INFO - assuming fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz is an FCIDUMP file.
-2024-11-14 21:07:01,283 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 21:07:01,287 - INFO - number of entries in database:  60
-2024-11-14 21:07:01,287 - INFO - FCIDUMP UUID e701d53e-63fe-47f1-b727-39457c9207e6 is already in the feature database.  Skipping it!
-2024-11-14 21:07:01,287 - INFO - number of supporting files: 1
-2024-11-14 21:07:01,287 - INFO - supporting data file UUID: 21abd0b3-b2cb-4a8a-812e-a8706542f429.
-2024-11-14 21:07:01,287 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz.
-2024-11-14 21:07:01,287 - INFO - assuming fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz is an FCIDUMP file.
-2024-11-14 21:07:01,287 - INFO - accessing Hamiltonian_features.csv...
-2024-11-14 21:07:01,291 - INFO - number of entries in database:  60
-2024-11-14 21:07:01,291 - INFO - FCIDUMP UUID 21abd0b3-b2cb-4a8a-812e-a8706542f429 is already in the feature database.  Skipping it!
-2024-11-14 21:07:01,291 - INFO - done.
-2024-11-14 21:07:01,291 - INFO - overall start time: 2024-11-14 15:00:17.620013
-2024-11-14 21:07:01,291 - INFO - overall stop time: 2024-11-14 21:07:01.291444
-2024-11-14 21:07:01,291 - INFO - run time (seconds): 22003.671431
+2024-12-03 07:49:23,086 - INFO - ===============================================
+2024-12-03 07:49:23,087 - INFO - overall start time: 2024-12-03 07:49:23.086931
+2024-12-03 07:49:23,087 - INFO - input directory: ../problem_instances/
+2024-12-03 07:49:23,087 - INFO - Hamiltonian features file: Hamiltonian_features.csv
+2024-12-03 07:49:23,087 - INFO - creating back up file Hamiltonian_features.csv.backup-2024-12-03-07-49.csv.
+2024-12-03 07:49:23,088 - INFO - parsing 82 files in the input directory
+2024-12-03 07:49:23,089 - INFO - file: problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-03 07:49:23,089 - INFO - file: problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json
+2024-12-03 07:49:23,089 - INFO - file: problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json
+2024-12-03 07:49:23,089 - INFO - file: problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
+2024-12-03 07:49:23,089 - INFO - file: problem_instance.benzene.f377cc27-366a-45af-b45a-c8478e4b6199.json
+2024-12-03 07:49:23,089 - INFO - file: problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json
+2024-12-03 07:49:23,089 - INFO - file: problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json
+2024-12-03 07:49:23,089 - INFO - file: problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json
+2024-12-03 07:49:23,090 - INFO - file: problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json
+2024-12-03 07:49:23,090 - INFO - file: problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json
+2024-12-03 07:49:23,090 - INFO - file: problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json
+2024-12-03 07:49:23,090 - INFO - file: problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
+2024-12-03 07:49:23,090 - INFO - file: problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json
+2024-12-03 07:49:23,090 - INFO - file: problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json
+2024-12-03 07:49:23,090 - INFO - file: problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json
+2024-12-03 07:49:23,090 - INFO - file: problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json
+2024-12-03 07:49:23,090 - INFO - file: problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json
+2024-12-03 07:49:23,091 - INFO - file: problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json
+2024-12-03 07:49:23,091 - INFO - file: problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json
+2024-12-03 07:49:23,091 - INFO - file: problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json
+2024-12-03 07:49:23,091 - INFO - file: problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
+2024-12-03 07:49:23,091 - INFO - file: problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json
+2024-12-03 07:49:23,091 - INFO - file: problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
+2024-12-03 07:49:23,091 - INFO - file: problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
+2024-12-03 07:49:23,091 - INFO - file: problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json
+2024-12-03 07:49:23,092 - INFO - file: problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json
+2024-12-03 07:49:23,092 - INFO - file: problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json
+2024-12-03 07:49:23,092 - INFO - file: problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json
+2024-12-03 07:49:23,092 - INFO - file: problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
+2024-12-03 07:49:23,092 - INFO - file: problem_instance.ru_macho.b78a10f2-ce8a-43c0-69ec-4cf666d8e85c.json
+2024-12-03 07:49:23,092 - INFO - file: problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json
+2024-12-03 07:49:23,092 - INFO - file: problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json
+2024-12-03 07:49:23,092 - INFO - file: problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
+2024-12-03 07:49:23,092 - INFO - file: problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json
+2024-12-03 07:49:23,093 - INFO - file: problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json
+2024-12-03 07:49:23,093 - INFO - file: problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json
+2024-12-03 07:49:23,093 - INFO - file: problem_instance.cr_dimer.8ed1a800-a4c6-4bff-a6de-cb220554c42f.json
+2024-12-03 07:49:23,093 - INFO - file: problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json
+2024-12-03 07:49:23,093 - INFO - file: problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json
+2024-12-03 07:49:23,093 - INFO - file: problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json
+2024-12-03 07:49:23,093 - INFO - file: problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
+2024-12-03 07:49:23,093 - INFO - file: problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json
+2024-12-03 07:49:23,093 - INFO - file: problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-03 07:49:23,094 - INFO - file: problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
+2024-12-03 07:49:23,094 - INFO - file: problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json
+2024-12-03 07:49:23,094 - INFO - file: problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json
+2024-12-03 07:49:23,094 - INFO - file: problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
+2024-12-03 07:49:23,094 - INFO - file: problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json
+2024-12-03 07:49:23,094 - INFO - file: problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json
+2024-12-03 07:49:23,094 - INFO - file: problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json
+2024-12-03 07:49:23,094 - INFO - file: problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json
+2024-12-03 07:49:23,095 - INFO - file: problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json
+2024-12-03 07:49:23,095 - INFO - file: problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json
+2024-12-03 07:49:23,095 - INFO - file: problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json
+2024-12-03 07:49:23,095 - INFO - file: problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
+2024-12-03 07:49:23,095 - INFO - file: problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json
+2024-12-03 07:49:23,095 - INFO - file: problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json
+2024-12-03 07:49:23,095 - INFO - file: problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
+2024-12-03 07:49:23,095 - INFO - file: problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json
+2024-12-03 07:49:23,095 - INFO - file: problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json
+2024-12-03 07:49:23,096 - INFO - file: problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
+2024-12-03 07:49:23,096 - INFO - file: problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json
+2024-12-03 07:49:23,096 - INFO - file: problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json
+2024-12-03 07:49:23,096 - INFO - file: problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json
+2024-12-03 07:49:23,096 - INFO - file: problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json
+2024-12-03 07:49:23,096 - INFO - file: problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-03 07:49:23,096 - INFO - file: problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json
+2024-12-03 07:49:23,096 - INFO - file: problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json
+2024-12-03 07:49:23,096 - INFO - file: problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json
+2024-12-03 07:49:23,097 - INFO - file: problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json
+2024-12-03 07:49:23,097 - INFO - file: problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json
+2024-12-03 07:49:23,097 - INFO - file: problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
+2024-12-03 07:49:23,097 - INFO - file: problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json
+2024-12-03 07:49:23,097 - INFO - file: problem_instance.ozone.9560107e-f1ad-4480-aa51-ef03edda6e19.json
+2024-12-03 07:49:23,097 - INFO - file: problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json
+2024-12-03 07:49:23,097 - INFO - file: problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json
+2024-12-03 07:49:23,097 - INFO - file: problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
+2024-12-03 07:49:23,098 - INFO - file: problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
+2024-12-03 07:49:23,098 - INFO - file: problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
+2024-12-03 07:49:23,098 - INFO - file: problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json
+2024-12-03 07:49:23,098 - INFO - file: problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
+2024-12-03 07:49:23,098 - INFO - file: problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json
+2024-12-03 07:49:23,100 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
+2024-12-03 07:49:23,100 - INFO - problem_instance UUID: b57eb979-5c09-4974-97b4-5862e109a1ae
+2024-12-03 07:49:23,100 - INFO - problem_instance short name: planted_solution_0008
+2024-12-03 07:49:23,101 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,101 - INFO - task UUID: af56de36-35aa-44b9-8eb7-b9c1e8f7d0f3...
+2024-12-03 07:49:23,102 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,102 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:23,104 - INFO - number of supporting files: 1
+2024-12-03 07:49:23,104 - INFO - supporting data file UUID: 44060124-8f2d-4a91-80a9-5a29f0f4f716.
+2024-12-03 07:49:23,104 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz.
+2024-12-03 07:49:23,104 - INFO - assuming fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz is an FCIDUMP file.
+2024-12-03 07:49:23,110 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:23,110 - INFO - instance_data_object_uuid 44060124-8f2d-4a91-80a9-5a29f0f4f716 is already in the feature database.  Skipping it!
+2024-12-03 07:49:23,110 - INFO - parsing ../problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-03 07:49:23,110 - INFO - problem_instance UUID: 7437abf0-1394-47ce-9218-d181f1732112
+2024-12-03 07:49:23,110 - INFO - problem_instance short name: ScO_0
+2024-12-03 07:49:23,110 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,110 - INFO - task UUID: 9fa4fc3a-b0b9-4eaa-99ee-0469ae5a511d...
+2024-12-03 07:49:23,112 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,112 - INFO - number of orbitals:  76
+2024-12-03 07:49:23,112 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,112 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,112 - INFO - moving on ...
+2024-12-03 07:49:23,112 - INFO - parsing ../problem_instances/problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json
+2024-12-03 07:49:23,112 - INFO - problem_instance UUID: 208f2e50-2b56-4e72-815a-cba5cec1264c
+2024-12-03 07:49:23,112 - INFO - problem_instance short name: h2_s_0
+2024-12-03 07:49:23,112 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,112 - INFO - task UUID: f2f09d9f-8328-4d4a-ba91-089f9e56bf0d...
+2024-12-03 07:49:23,113 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,114 - INFO - number of orbitals:  28
+2024-12-03 07:49:23,114 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,114 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,114 - INFO - moving on ...
+2024-12-03 07:49:23,114 - INFO - task UUID: 3d5186f9-82b3-4de0-9bc1-242d7bdb678a...
+2024-12-03 07:49:23,115 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,115 - INFO - number of orbitals:  119
+2024-12-03 07:49:23,115 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,115 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,115 - INFO - moving on ...
+2024-12-03 07:49:23,115 - INFO - task UUID: ec0baf59-05f5-49df-b5e5-8f887d822a10...
+2024-12-03 07:49:23,116 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,116 - INFO - number of orbitals:  62
+2024-12-03 07:49:23,117 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,117 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,117 - INFO - moving on ...
+2024-12-03 07:49:23,117 - INFO - parsing ../problem_instances/problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json
+2024-12-03 07:49:23,117 - INFO - problem_instance UUID: 33c9a058-7a67-454c-856c-2519ba55b44d
+2024-12-03 07:49:23,117 - INFO - problem_instance short name: Fe_1
+2024-12-03 07:49:23,117 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,117 - INFO - task UUID: a7e26b10-bd6b-457c-978e-9050f6529007...
+2024-12-03 07:49:23,118 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,118 - INFO - number of orbitals:  54
+2024-12-03 07:49:23,118 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,118 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,118 - INFO - moving on ...
+2024-12-03 07:49:23,118 - INFO - task UUID: 6ab8d16c-b8f3-4780-b278-dad81646ca8c...
+2024-12-03 07:49:23,120 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,120 - INFO - number of orbitals:  88
+2024-12-03 07:49:23,120 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,120 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,120 - INFO - moving on ...
+2024-12-03 07:49:23,120 - INFO - parsing ../problem_instances/problem_instance.cr_dimer.8ed1a800-a4c6-4bff-a6de-cb220554c42f.json
+2024-12-03 07:49:23,120 - INFO - problem_instance UUID: 8ed1a800-a4c6-4bff-a6de-cb220554c42f
+2024-12-03 07:49:23,120 - INFO - problem_instance short name: cr_dimer
+2024-12-03 07:49:23,120 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,120 - INFO - task UUID: 9030e9c9-0323-413c-a98e-aba16b180ba7...
+2024-12-03 07:49:23,120 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,120 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,121 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,121 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,122 - INFO - number of orbitals:  18
+2024-12-03 07:49:23,122 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,122 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,122 - INFO - moving on ...
+2024-12-03 07:49:23,122 - INFO - task UUID: c7c653b0-4440-4a36-a66b-8b81a9a351c7...
+2024-12-03 07:49:23,122 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,123 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,123 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,124 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,124 - INFO - number of orbitals:  26
+2024-12-03 07:49:23,124 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,124 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,124 - INFO - moving on ...
+2024-12-03 07:49:23,124 - INFO - task UUID: 82f35801-6276-4090-a9aa-b821d94708d4...
+2024-12-03 07:49:23,124 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,124 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,124 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,125 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,126 - INFO - number of orbitals:  68
+2024-12-03 07:49:23,126 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,126 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,126 - INFO - moving on ...
+2024-12-03 07:49:23,126 - INFO - task UUID: 362386c9-f0c2-483e-a64d-52208ab9bbc1...
+2024-12-03 07:49:23,126 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,126 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,127 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,128 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,128 - INFO - number of orbitals:  76
+2024-12-03 07:49:23,128 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,128 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,128 - INFO - moving on ...
+2024-12-03 07:49:23,128 - INFO - task UUID: 61ad4cfe-b057-4dd8-bd06-ed56347745c1...
+2024-12-03 07:49:23,128 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,128 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,129 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,129 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,130 - INFO - number of orbitals:  18
+2024-12-03 07:49:23,130 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,130 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,130 - INFO - moving on ...
+2024-12-03 07:49:23,130 - INFO - task UUID: fc25a232-d249-4e1c-a9ec-360cab33f779...
+2024-12-03 07:49:23,130 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,130 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,130 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,131 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,132 - INFO - number of orbitals:  26
+2024-12-03 07:49:23,132 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,132 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,132 - INFO - moving on ...
+2024-12-03 07:49:23,132 - INFO - task UUID: b99ec02f-b46a-43fe-8a87-1b3286e072d8...
+2024-12-03 07:49:23,132 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,132 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,132 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,133 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,134 - INFO - number of orbitals:  68
+2024-12-03 07:49:23,134 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,134 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,134 - INFO - moving on ...
+2024-12-03 07:49:23,134 - INFO - task UUID: 8874bf11-f594-41df-b8a0-d2a7441904a1...
+2024-12-03 07:49:23,134 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,134 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,134 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,135 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,136 - INFO - number of orbitals:  76
+2024-12-03 07:49:23,136 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,136 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,136 - INFO - moving on ...
+2024-12-03 07:49:23,136 - INFO - task UUID: 202e6184-1e7d-4c02-a82a-f588b6abf809...
+2024-12-03 07:49:23,136 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,136 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,136 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,137 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,137 - INFO - number of orbitals:  18
+2024-12-03 07:49:23,137 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,137 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,138 - INFO - moving on ...
+2024-12-03 07:49:23,138 - INFO - task UUID: 7c8f0a36-cda5-4b33-bb46-4e58a15b37a1...
+2024-12-03 07:49:23,138 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,138 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,138 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,139 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,139 - INFO - number of orbitals:  26
+2024-12-03 07:49:23,139 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,139 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,139 - INFO - moving on ...
+2024-12-03 07:49:23,139 - INFO - task UUID: cbab5937-5e2f-4f3f-819e-ede8b66d7238...
+2024-12-03 07:49:23,139 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,140 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,140 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,141 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,141 - INFO - number of orbitals:  68
+2024-12-03 07:49:23,141 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,141 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,141 - INFO - moving on ...
+2024-12-03 07:49:23,141 - INFO - task UUID: c28e09e1-5983-42f7-9ecb-b271438ebcc8...
+2024-12-03 07:49:23,141 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,141 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,142 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,143 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,143 - INFO - number of orbitals:  76
+2024-12-03 07:49:23,143 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,143 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,143 - INFO - moving on ...
+2024-12-03 07:49:23,143 - INFO - parsing ../problem_instances/problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
+2024-12-03 07:49:23,144 - INFO - problem_instance UUID: 7213642b-5f16-48be-d5e5-2bc42ebb8526
+2024-12-03 07:49:23,144 - INFO - problem_instance short name: ru_mono
+2024-12-03 07:49:23,144 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,144 - INFO - task UUID: 5509795a-90ce-45d6-b03d-db956a5da5b2...
+2024-12-03 07:49:23,144 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,144 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,144 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,145 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,145 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:23,146 - INFO - number of supporting files: 1
+2024-12-03 07:49:23,146 - INFO - supporting data file UUID: cb60079d-5a30-4e3a-89d5-dbe95822df5e.
+2024-12-03 07:49:23,146 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz.
+2024-12-03 07:49:23,146 - INFO - assuming fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz is an FCIDUMP file.
+2024-12-03 07:49:23,150 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:23,150 - INFO - instance_data_object_uuid cb60079d-5a30-4e3a-89d5-dbe95822df5e is already in the feature database.  Skipping it!
+2024-12-03 07:49:23,150 - INFO - task UUID: bc3520b5-bf25-4a43-892c-8d7e9a690fe2...
+2024-12-03 07:49:23,150 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,150 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,150 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,151 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,152 - INFO - number of orbitals:  34
+2024-12-03 07:49:23,152 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,152 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,152 - INFO - moving on ...
+2024-12-03 07:49:23,152 - INFO - task UUID: d937e005-3688-4138-9465-426798087395...
+2024-12-03 07:49:23,152 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,152 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,152 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,153 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,154 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:23,154 - INFO - number of supporting files: 1
+2024-12-03 07:49:23,154 - INFO - supporting data file UUID: 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.
+2024-12-03 07:49:23,154 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz.
+2024-12-03 07:49:23,154 - INFO - assuming fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz is an FCIDUMP file.
+2024-12-03 07:49:23,158 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:23,158 - INFO - instance_data_object_uuid 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b is already in the feature database.  Skipping it!
+2024-12-03 07:49:23,158 - INFO - task UUID: ace55695-1ca9-4153-8fd4-55ed6658cf8c...
+2024-12-03 07:49:23,158 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,158 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,159 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,160 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,160 - INFO - number of orbitals:  36
+2024-12-03 07:49:23,160 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,160 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,160 - INFO - moving on ...
+2024-12-03 07:49:23,160 - INFO - task UUID: dab492c3-27fe-4ac3-8c98-de2563caf66c...
+2024-12-03 07:49:23,160 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,160 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,160 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,161 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,162 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:23,162 - INFO - number of supporting files: 1
+2024-12-03 07:49:23,162 - INFO - supporting data file UUID: 51f7d629-9a0e-4688-8562-59a5f0c0a404.
+2024-12-03 07:49:23,162 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz.
+2024-12-03 07:49:23,162 - INFO - assuming fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz is an FCIDUMP file.
+2024-12-03 07:49:23,166 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:23,166 - INFO - instance_data_object_uuid 51f7d629-9a0e-4688-8562-59a5f0c0a404 is already in the feature database.  Skipping it!
+2024-12-03 07:49:23,166 - INFO - task UUID: a475af8e-cb0b-4533-906d-a6b8eda313e7...
+2024-12-03 07:49:23,166 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,167 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,167 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,168 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,168 - INFO - number of orbitals:  34
+2024-12-03 07:49:23,168 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,168 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,168 - INFO - moving on ...
+2024-12-03 07:49:23,168 - INFO - parsing ../problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json
+2024-12-03 07:49:23,169 - INFO - problem_instance UUID: 379781b8-5732-492e-9fca-6fad3fc3692a
+2024-12-03 07:49:23,169 - INFO - problem_instance short name: c_h3_cl_0
+2024-12-03 07:49:23,169 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,169 - INFO - task UUID: 0667179a-19eb-44b9-a544-dae8793fdc3f...
+2024-12-03 07:49:23,170 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,170 - INFO - number of orbitals:  47
+2024-12-03 07:49:23,170 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,170 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,170 - INFO - moving on ...
+2024-12-03 07:49:23,170 - INFO - task UUID: ae315bef-f3c6-4c84-93c5-0d8ab510ece3...
+2024-12-03 07:49:23,171 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,171 - INFO - number of orbitals:  106
+2024-12-03 07:49:23,171 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,171 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,171 - INFO - moving on ...
+2024-12-03 07:49:23,171 - INFO - parsing ../problem_instances/problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json
+2024-12-03 07:49:23,171 - INFO - problem_instance UUID: 892e3341-7186-44c6-9a1a-20f270ddc8b8
+2024-12-03 07:49:23,171 - INFO - problem_instance short name: h_f_0
+2024-12-03 07:49:23,171 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,171 - INFO - task UUID: b59bd259-4941-4cec-bca5-e2795c35d8e0...
+2024-12-03 07:49:23,172 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,173 - INFO - number of orbitals:  19
+2024-12-03 07:49:23,173 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,173 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,173 - INFO - moving on ...
+2024-12-03 07:49:23,173 - INFO - task UUID: 9e3c577f-a25d-42f5-a809-61dfb63a52de...
+2024-12-03 07:49:23,174 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,174 - INFO - number of orbitals:  85
+2024-12-03 07:49:23,174 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,174 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,174 - INFO - moving on ...
+2024-12-03 07:49:23,174 - INFO - task UUID: daa86ad6-bda9-4d47-a50d-4ec34801bd82...
+2024-12-03 07:49:23,175 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,175 - INFO - number of orbitals:  44
+2024-12-03 07:49:23,175 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,175 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,175 - INFO - moving on ...
+2024-12-03 07:49:23,175 - INFO - parsing ../problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json
+2024-12-03 07:49:23,175 - INFO - problem_instance UUID: e2212cdf-adef-454a-b218-05041d723c55
+2024-12-03 07:49:23,175 - INFO - problem_instance short name: MnO_0
+2024-12-03 07:49:23,176 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,176 - INFO - task UUID: f0ee8150-86e2-4f9e-ae35-95af38f3c69e...
+2024-12-03 07:49:23,177 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,177 - INFO - number of orbitals:  76
+2024-12-03 07:49:23,177 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,177 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,177 - INFO - moving on ...
+2024-12-03 07:49:23,177 - INFO - parsing ../problem_instances/problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json
+2024-12-03 07:49:23,177 - INFO - problem_instance UUID: 2140edd4-8eb3-4270-b753-278334998e3d
+2024-12-03 07:49:23,177 - INFO - problem_instance short name: CrO_0
+2024-12-03 07:49:23,177 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,177 - INFO - task UUID: e0101b06-dfd6-4caa-8580-a9815b225204...
+2024-12-03 07:49:23,178 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,178 - INFO - number of orbitals:  76
+2024-12-03 07:49:23,178 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,178 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,178 - INFO - moving on ...
+2024-12-03 07:49:23,179 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
+2024-12-03 07:49:23,179 - INFO - problem_instance UUID: 3d3b9e8a-7842-4ca1-bd82-eddb9804972d
+2024-12-03 07:49:23,179 - INFO - problem_instance short name: planted_solution_0001
+2024-12-03 07:49:23,179 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,179 - INFO - task UUID: be3812d3-5975-4736-8a23-96d64e50e66a...
+2024-12-03 07:49:23,180 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,180 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:23,180 - INFO - number of supporting files: 1
+2024-12-03 07:49:23,180 - INFO - supporting data file UUID: 3add17d8-cb86-4ae5-8474-96d272269d80.
+2024-12-03 07:49:23,180 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz.
+2024-12-03 07:49:23,180 - INFO - assuming fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz is an FCIDUMP file.
+2024-12-03 07:49:23,184 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:23,185 - INFO - instance_data_object_uuid 3add17d8-cb86-4ae5-8474-96d272269d80 is already in the feature database.  Skipping it!
+2024-12-03 07:49:23,185 - INFO - parsing ../problem_instances/problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json
+2024-12-03 07:49:23,185 - INFO - problem_instance UUID: f1a6b508-75e8-4afb-9c81-fc61af11b523
+2024-12-03 07:49:23,185 - INFO - problem_instance short name: n2_h4_0
+2024-12-03 07:49:23,185 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,185 - INFO - task UUID: 828c931b-4d5a-486e-ba26-abb293c1ccef...
+2024-12-03 07:49:23,186 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,186 - INFO - number of orbitals:  48
+2024-12-03 07:49:23,186 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,186 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,186 - INFO - moving on ...
+2024-12-03 07:49:23,187 - INFO - parsing ../problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json
+2024-12-03 07:49:23,187 - INFO - problem_instance UUID: 3f141f05-532b-478d-b38a-2ae07baadc88
+2024-12-03 07:49:23,187 - INFO - problem_instance short name: na_cl_0
+2024-12-03 07:49:23,187 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,187 - INFO - task UUID: da831b60-89ce-4c01-96f9-c9f8a4512aab...
+2024-12-03 07:49:23,188 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,188 - INFO - number of orbitals:  36
+2024-12-03 07:49:23,188 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,188 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,188 - INFO - moving on ...
+2024-12-03 07:49:23,188 - INFO - task UUID: a2f9649f-0f47-4a5d-a6a7-b0bebc848797...
+2024-12-03 07:49:23,189 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,189 - INFO - number of orbitals:  118
+2024-12-03 07:49:23,189 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,189 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,189 - INFO - moving on ...
+2024-12-03 07:49:23,189 - INFO - task UUID: 01ec60f7-d38a-4c33-a498-659a388e10ee...
+2024-12-03 07:49:23,190 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,191 - INFO - number of orbitals:  68
+2024-12-03 07:49:23,191 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,191 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,191 - INFO - moving on ...
+2024-12-03 07:49:23,191 - INFO - parsing ../problem_instances/problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json
+2024-12-03 07:49:23,191 - INFO - problem_instance UUID: f90280cc-c860-4ff1-a9ec-4841cec989f7
+2024-12-03 07:49:23,191 - INFO - problem_instance short name: c_s_0
+2024-12-03 07:49:23,191 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,191 - INFO - task UUID: 886855d3-f1a7-4004-a736-417360e81d0a...
+2024-12-03 07:49:23,192 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,193 - INFO - number of orbitals:  32
+2024-12-03 07:49:23,193 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,193 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,193 - INFO - moving on ...
+2024-12-03 07:49:23,193 - INFO - task UUID: 57830810-1133-4c19-9a19-30183dd86a9f...
+2024-12-03 07:49:23,194 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,194 - INFO - number of orbitals:  64
+2024-12-03 07:49:23,194 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,194 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,194 - INFO - moving on ...
+2024-12-03 07:49:23,194 - INFO - parsing ../problem_instances/problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json
+2024-12-03 07:49:23,194 - INFO - problem_instance UUID: ea2e13c5-6d80-466e-bd6b-6289e10ed82b
+2024-12-03 07:49:23,194 - INFO - problem_instance short name: h_o_cl_0
+2024-12-03 07:49:23,194 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,194 - INFO - task UUID: bd44e482-057d-42c3-a052-cbd952fa8025...
+2024-12-03 07:49:23,196 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,196 - INFO - number of orbitals:  37
+2024-12-03 07:49:23,196 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,196 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,196 - INFO - moving on ...
+2024-12-03 07:49:23,196 - INFO - task UUID: fea4b4a2-64a1-45c3-a760-83aec702bdca...
+2024-12-03 07:49:23,197 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,197 - INFO - number of orbitals:  78
+2024-12-03 07:49:23,197 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,197 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,197 - INFO - moving on ...
+2024-12-03 07:49:23,197 - INFO - parsing ../problem_instances/problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json
+2024-12-03 07:49:23,197 - INFO - problem_instance UUID: 55d0ed82-0560-4448-8459-c2ba00654d9d
+2024-12-03 07:49:23,197 - INFO - problem_instance short name: FeO_0
+2024-12-03 07:49:23,198 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,198 - INFO - task UUID: b8344eb5-f574-4198-b917-8312240ba288...
+2024-12-03 07:49:23,199 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,199 - INFO - number of orbitals:  76
+2024-12-03 07:49:23,199 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,199 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,199 - INFO - moving on ...
+2024-12-03 07:49:23,199 - INFO - parsing ../problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-03 07:49:23,199 - INFO - problem_instance UUID: c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7
+2024-12-03 07:49:23,199 - INFO - problem_instance short name: Sc_1
+2024-12-03 07:49:23,199 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,199 - INFO - task UUID: ca6f7678-0952-4fe4-83fe-c4455a682132...
+2024-12-03 07:49:23,200 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,201 - INFO - number of orbitals:  54
+2024-12-03 07:49:23,201 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,201 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,201 - INFO - moving on ...
+2024-12-03 07:49:23,201 - INFO - task UUID: 10119019-eea2-45c9-a748-e206780c4235...
+2024-12-03 07:49:23,202 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,202 - INFO - number of orbitals:  135
+2024-12-03 07:49:23,202 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,202 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,202 - INFO - moving on ...
+2024-12-03 07:49:23,202 - INFO - task UUID: 78d5e5ba-0b2c-4cfe-92c5-f1c749150015...
+2024-12-03 07:49:23,203 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,203 - INFO - number of orbitals:  88
+2024-12-03 07:49:23,203 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,203 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,203 - INFO - moving on ...
+2024-12-03 07:49:23,203 - INFO - parsing ../problem_instances/problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json
+2024-12-03 07:49:23,203 - INFO - problem_instance UUID: bcc86483-2a7e-4271-b6fc-238ef5e682f6
+2024-12-03 07:49:23,204 - INFO - problem_instance short name: VO_0
+2024-12-03 07:49:23,204 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,204 - INFO - task UUID: 63c089b2-1940-4301-89d6-93ecc98c07f1...
+2024-12-03 07:49:23,205 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,205 - INFO - number of orbitals:  76
+2024-12-03 07:49:23,205 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,205 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,205 - INFO - moving on ...
+2024-12-03 07:49:23,205 - INFO - parsing ../problem_instances/problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json
+2024-12-03 07:49:23,205 - INFO - problem_instance UUID: 1d0b8322-24b3-407a-8246-07444bb020be
+2024-12-03 07:49:23,205 - INFO - problem_instance short name: s_o2_0
+2024-12-03 07:49:23,205 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,205 - INFO - task UUID: c7cd47fa-1bbd-4859-a0c8-3fd5c287c6db...
+2024-12-03 07:49:23,206 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,206 - INFO - number of orbitals:  46
+2024-12-03 07:49:23,207 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,207 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,207 - INFO - moving on ...
+2024-12-03 07:49:23,207 - INFO - task UUID: 84243fc5-4284-4393-bb1d-b73bf600eb26...
+2024-12-03 07:49:23,208 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,208 - INFO - number of orbitals:  94
+2024-12-03 07:49:23,208 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,208 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,208 - INFO - moving on ...
+2024-12-03 07:49:23,208 - INFO - parsing ../problem_instances/problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json
+2024-12-03 07:49:23,208 - INFO - problem_instance UUID: 18e1973e-d6cf-48d6-9ca4-c1af21ff7c98
+2024-12-03 07:49:23,208 - INFO - problem_instance short name: V_1
+2024-12-03 07:49:23,208 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,208 - INFO - task UUID: 6d0f8edd-507f-43d5-9960-9ad49532ee42...
+2024-12-03 07:49:23,210 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,210 - INFO - number of orbitals:  54
+2024-12-03 07:49:23,210 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,210 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,210 - INFO - moving on ...
+2024-12-03 07:49:23,210 - INFO - task UUID: 106deaf8-422f-4e06-bf25-6191abd6eecf...
+2024-12-03 07:49:23,211 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,211 - INFO - number of orbitals:  88
+2024-12-03 07:49:23,211 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,211 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,211 - INFO - moving on ...
+2024-12-03 07:49:23,211 - INFO - parsing ../problem_instances/problem_instance.ru_macho.b78a10f2-ce8a-43c0-69ec-4cf666d8e85c.json
+2024-12-03 07:49:23,212 - INFO - problem_instance UUID: b78a10f2-ce8a-43c0-69ec-4cf666d8e85c
+2024-12-03 07:49:23,212 - INFO - problem_instance short name: ru_macho
+2024-12-03 07:49:23,212 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,212 - INFO - task UUID: 4357d5bb-ed2b-466a-947b-e868afb81d3d...
+2024-12-03 07:49:23,212 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,212 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,212 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,213 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,214 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:23,214 - INFO - number of supporting files: 1
+2024-12-03 07:49:23,214 - INFO - supporting data file UUID: 1dc29784-ab7f-45a1-9821-31fea4363d74.
+2024-12-03 07:49:23,214 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz.
+2024-12-03 07:49:23,214 - INFO - assuming fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz is an FCIDUMP file.
+2024-12-03 07:49:23,218 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:23,218 - INFO - instance_data_object_uuid 1dc29784-ab7f-45a1-9821-31fea4363d74 is already in the feature database.  Skipping it!
+2024-12-03 07:49:23,218 - INFO - task UUID: b164af91-a758-445c-8e78-610ffd2ad795...
+2024-12-03 07:49:23,218 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,218 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,218 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,219 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,220 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:23,220 - INFO - number of supporting files: 1
+2024-12-03 07:49:23,220 - INFO - supporting data file UUID: 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.
+2024-12-03 07:49:23,220 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz.
+2024-12-03 07:49:23,220 - INFO - assuming fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz is an FCIDUMP file.
+2024-12-03 07:49:23,224 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:23,224 - INFO - instance_data_object_uuid 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2 is already in the feature database.  Skipping it!
+2024-12-03 07:49:23,225 - INFO - task UUID: 28bd4997-c04c-4914-9984-0101713041fe...
+2024-12-03 07:49:23,225 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,225 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,225 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,226 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,226 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:23,227 - INFO - number of supporting files: 1
+2024-12-03 07:49:23,227 - INFO - supporting data file UUID: 587f69a8-4295-4d6d-811e-0eacfbc5f6dd.
+2024-12-03 07:49:23,227 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz.
+2024-12-03 07:49:23,227 - INFO - assuming fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz is an FCIDUMP file.
+2024-12-03 07:49:23,230 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:23,231 - INFO - instance_data_object_uuid 587f69a8-4295-4d6d-811e-0eacfbc5f6dd is already in the feature database.  Skipping it!
+2024-12-03 07:49:23,231 - INFO - task UUID: dcf2b441-b297-4a89-ae18-5778ec2d674d...
+2024-12-03 07:49:23,231 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,231 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,231 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,232 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,233 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:23,233 - INFO - number of supporting files: 1
+2024-12-03 07:49:23,233 - INFO - supporting data file UUID: 46aea10c-d57f-4133-9837-3c57d474d9a2.
+2024-12-03 07:49:23,233 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz.
+2024-12-03 07:49:23,233 - INFO - assuming fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz is an FCIDUMP file.
+2024-12-03 07:49:23,236 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:23,237 - INFO - instance_data_object_uuid 46aea10c-d57f-4133-9837-3c57d474d9a2 is already in the feature database.  Skipping it!
+2024-12-03 07:49:23,237 - INFO - task UUID: 6346b7fe-a4a5-4b10-a79b-706d4339923e...
+2024-12-03 07:49:23,237 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,237 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,237 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,238 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,239 - INFO - number of orbitals:  33
+2024-12-03 07:49:23,239 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,239 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,239 - INFO - moving on ...
+2024-12-03 07:49:23,239 - INFO - task UUID: 68db6781-dd54-43c4-b667-7b754c4d5cdb...
+2024-12-03 07:49:23,239 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,239 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,239 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,240 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,241 - INFO - number of orbitals:  23
+2024-12-03 07:49:23,241 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,241 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,241 - INFO - moving on ...
+2024-12-03 07:49:23,241 - INFO - task UUID: d3ecd428-ee03-4d8b-aa14-af4d935781ed...
+2024-12-03 07:49:23,241 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,241 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,241 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,242 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,243 - INFO - number of orbitals:  45
+2024-12-03 07:49:23,243 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,243 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,243 - INFO - moving on ...
+2024-12-03 07:49:23,243 - INFO - task UUID: 89253c8f-0f01-4046-a138-1bada22f0a6a...
+2024-12-03 07:49:23,243 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,243 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,243 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,244 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,244 - INFO - number of orbitals:  21
+2024-12-03 07:49:23,245 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,245 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,245 - INFO - moving on ...
+2024-12-03 07:49:23,245 - INFO - task UUID: 842d2152-2f91-4dce-b088-7ed26afb2381...
+2024-12-03 07:49:23,245 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,245 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,245 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,246 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,246 - INFO - number of orbitals:  42
+2024-12-03 07:49:23,246 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,246 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,246 - INFO - moving on ...
+2024-12-03 07:49:23,247 - INFO - parsing ../problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json
+2024-12-03 07:49:23,247 - INFO - problem_instance UUID: a0a07bfe-aac2-4d61-9425-009953899b3b
+2024-12-03 07:49:23,247 - INFO - problem_instance short name: si_h2_singlet_0
+2024-12-03 07:49:23,247 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,247 - INFO - task UUID: 240f7830-f4e1-4301-b0af-ab8936851796...
+2024-12-03 07:49:23,248 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,248 - INFO - number of orbitals:  28
+2024-12-03 07:49:23,248 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,248 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,248 - INFO - moving on ...
+2024-12-03 07:49:23,248 - INFO - task UUID: 50de76ad-110a-4c09-836a-64cc60c87f9a...
+2024-12-03 07:49:23,249 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,249 - INFO - number of orbitals:  119
+2024-12-03 07:49:23,250 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,250 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,250 - INFO - moving on ...
+2024-12-03 07:49:23,250 - INFO - task UUID: 5e1dcd34-1373-4f34-b9df-d738a8cf4db6...
+2024-12-03 07:49:23,251 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,251 - INFO - number of orbitals:  62
+2024-12-03 07:49:23,251 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,251 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,251 - INFO - moving on ...
+2024-12-03 07:49:23,251 - INFO - parsing ../problem_instances/problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json
+2024-12-03 07:49:23,251 - INFO - problem_instance UUID: 886ad5bf-d487-48c8-b08c-c9f82b84ed5d
+2024-12-03 07:49:23,251 - INFO - problem_instance short name: CuO_0
+2024-12-03 07:49:23,251 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,251 - INFO - task UUID: 37e1f17b-384d-423d-860b-c75b9dcff951...
+2024-12-03 07:49:23,252 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,253 - INFO - number of orbitals:  76
+2024-12-03 07:49:23,253 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,253 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,253 - INFO - moving on ...
+2024-12-03 07:49:23,253 - INFO - parsing ../problem_instances/problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json
+2024-12-03 07:49:23,253 - INFO - problem_instance UUID: 68f1a091-8652-4095-ba31-56f0e02e27d3
+2024-12-03 07:49:23,253 - INFO - problem_instance short name: si_o_0
+2024-12-03 07:49:23,253 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,253 - INFO - task UUID: 88a6b9fd-e159-4059-9ee5-ba718fd624dc...
+2024-12-03 07:49:23,254 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,254 - INFO - number of orbitals:  32
+2024-12-03 07:49:23,254 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,254 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,254 - INFO - moving on ...
+2024-12-03 07:49:23,255 - INFO - task UUID: cca08104-f5f6-407f-9c62-faadc8f29bec...
+2024-12-03 07:49:23,255 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,256 - INFO - number of orbitals:  114
+2024-12-03 07:49:23,256 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,256 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,256 - INFO - moving on ...
+2024-12-03 07:49:23,256 - INFO - task UUID: 8aa559b0-3aae-4850-a2d7-14e037ce26c0...
+2024-12-03 07:49:23,257 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,257 - INFO - number of orbitals:  64
+2024-12-03 07:49:23,257 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,257 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,257 - INFO - moving on ...
+2024-12-03 07:49:23,257 - INFO - parsing ../problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json
+2024-12-03 07:49:23,257 - INFO - problem_instance UUID: 19cada59-64cc-466c-8809-782a4f574dcc
+2024-12-03 07:49:23,257 - INFO - problem_instance short name: be_0
+2024-12-03 07:49:23,258 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,258 - INFO - task UUID: 3fb92ecd-bcbc-43dd-9f29-aa56ea646b75...
+2024-12-03 07:49:23,259 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,259 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:23,259 - INFO - number of supporting files: 2
+2024-12-03 07:49:23,259 - INFO - supporting data file UUID: cc2b3628-dc13-4a95-8765-37211a995068.
+2024-12-03 07:49:23,259 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz.
+2024-12-03 07:49:23,259 - INFO - assuming fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz is an FCIDUMP file.
+2024-12-03 07:49:23,263 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:23,263 - INFO - instance_data_object_uuid cc2b3628-dc13-4a95-8765-37211a995068 is already in the feature database.  Skipping it!
+2024-12-03 07:49:23,263 - INFO - supporting data file UUID: 79b642b0-4c36-4be3-813f-815ff5d4b99b.
+2024-12-03 07:49:23,263 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk.
+2024-12-03 07:49:23,263 - INFO - assuming be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 07:49:23,263 - INFO - task UUID: afdc2f74-eb52-41ae-b72a-30e5a4c07013...
+2024-12-03 07:49:23,264 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,265 - INFO - number of orbitals:  55
+2024-12-03 07:49:23,265 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,265 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,265 - INFO - moving on ...
+2024-12-03 07:49:23,265 - INFO - task UUID: 543e2ed4-a12d-495b-a246-1e4d905ad4a3...
+2024-12-03 07:49:23,266 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,266 - INFO - number of orbitals:  30
+2024-12-03 07:49:23,266 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,266 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,266 - INFO - moving on ...
+2024-12-03 07:49:23,266 - INFO - parsing ../problem_instances/problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
+2024-12-03 07:49:23,266 - INFO - problem_instance UUID: a8895776-3583-4884-fbc7-d6f9df21a7ac
+2024-12-03 07:49:23,267 - INFO - problem_instance short name: fe_red
+2024-12-03 07:49:23,267 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,267 - INFO - task UUID: 4970c526-817f-4c04-8d7e-797526d5948d...
+2024-12-03 07:49:23,267 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,267 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,267 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,268 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,268 - INFO - number of orbitals:  45
+2024-12-03 07:49:23,268 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,269 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,269 - INFO - moving on ...
+2024-12-03 07:49:23,269 - INFO - task UUID: d27fb590-4e90-4d5a-bdb8-37fbf22f528b...
+2024-12-03 07:49:23,269 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,269 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,269 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,270 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,270 - INFO - number of orbitals:  53
+2024-12-03 07:49:23,270 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,270 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,271 - INFO - moving on ...
+2024-12-03 07:49:23,271 - INFO - task UUID: a7cd2501-2f67-4fcd-b428-f6620f3596fe...
+2024-12-03 07:49:23,271 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,271 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,271 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,272 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,272 - INFO - number of orbitals:  58
+2024-12-03 07:49:23,272 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,273 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,273 - INFO - moving on ...
+2024-12-03 07:49:23,273 - INFO - task UUID: d3bcc63c-57ad-4346-8290-e36447186440...
+2024-12-03 07:49:23,273 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,273 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,273 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,274 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,274 - INFO - number of orbitals:  44
+2024-12-03 07:49:23,274 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,274 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,274 - INFO - moving on ...
+2024-12-03 07:49:23,274 - INFO - task UUID: 41907f9f-923d-49e3-80a9-519962110ae7...
+2024-12-03 07:49:23,274 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,275 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,275 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,275 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,276 - INFO - number of orbitals:  54
+2024-12-03 07:49:23,276 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,276 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,276 - INFO - moving on ...
+2024-12-03 07:49:23,276 - INFO - task UUID: ad9ceeaf-d7be-46b7-95a9-15bfd33f5022...
+2024-12-03 07:49:23,276 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,276 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,276 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,277 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,278 - INFO - number of orbitals:  55
+2024-12-03 07:49:23,278 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,278 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,278 - INFO - moving on ...
+2024-12-03 07:49:23,278 - INFO - task UUID: adecdd92-73c7-416d-90da-b7a3da7ed50b...
+2024-12-03 07:49:23,278 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,278 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,278 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,279 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,280 - INFO - number of orbitals:  44
+2024-12-03 07:49:23,280 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,280 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,280 - INFO - moving on ...
+2024-12-03 07:49:23,280 - INFO - task UUID: 03c70feb-49b8-4113-831a-05e3ae55c66b...
+2024-12-03 07:49:23,280 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,280 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,280 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,281 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,282 - INFO - number of orbitals:  54
+2024-12-03 07:49:23,282 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,282 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,282 - INFO - moving on ...
+2024-12-03 07:49:23,282 - INFO - task UUID: 0e936335-6370-4587-92f0-02eafaf650ed...
+2024-12-03 07:49:23,282 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,282 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,282 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,283 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,283 - INFO - number of orbitals:  55
+2024-12-03 07:49:23,283 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,283 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,283 - INFO - moving on ...
+2024-12-03 07:49:23,284 - INFO - parsing ../problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json
+2024-12-03 07:49:23,284 - INFO - problem_instance UUID: 0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57
+2024-12-03 07:49:23,284 - INFO - problem_instance short name: p_h3_0
+2024-12-03 07:49:23,284 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,284 - INFO - task UUID: af399f2b-a4f8-4fec-aca2-7c126ed989a5...
+2024-12-03 07:49:23,285 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,285 - INFO - number of orbitals:  33
+2024-12-03 07:49:23,285 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,285 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,285 - INFO - moving on ...
+2024-12-03 07:49:23,285 - INFO - task UUID: 819ff18a-5aad-46df-83ef-bd209e44936b...
+2024-12-03 07:49:23,286 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,286 - INFO - number of orbitals:  76
+2024-12-03 07:49:23,286 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,286 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,287 - INFO - moving on ...
+2024-12-03 07:49:23,287 - INFO - parsing ../problem_instances/problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json
+2024-12-03 07:49:23,287 - INFO - problem_instance UUID: 1c3155e0-3679-4eff-bed0-57a1082672c3
+2024-12-03 07:49:23,287 - INFO - problem_instance short name: c_o_0
+2024-12-03 07:49:23,287 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,287 - INFO - task UUID: 02588640-a5ae-48e6-b28b-f6759886ab70...
+2024-12-03 07:49:23,288 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,288 - INFO - number of orbitals:  28
+2024-12-03 07:49:23,288 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,288 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,288 - INFO - moving on ...
+2024-12-03 07:49:23,288 - INFO - task UUID: 7ea61c79-c0e5-453b-8fd0-b176cb8821a7...
+2024-12-03 07:49:23,289 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,289 - INFO - number of orbitals:  110
+2024-12-03 07:49:23,289 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,289 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,289 - INFO - moving on ...
+2024-12-03 07:49:23,289 - INFO - task UUID: a92f6594-5ccc-4385-9cb5-8c21b4407dcf...
+2024-12-03 07:49:23,290 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,290 - INFO - number of orbitals:  60
+2024-12-03 07:49:23,290 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,290 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,291 - INFO - moving on ...
+2024-12-03 07:49:23,291 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
+2024-12-03 07:49:23,291 - INFO - problem_instance UUID: a37c86c0-1937-4f05-83ab-08a5fd104b7e
+2024-12-03 07:49:23,291 - INFO - problem_instance short name: planted_solution_0003
+2024-12-03 07:49:23,291 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,291 - INFO - task UUID: 472bbfb1-c081-4df6-b966-32ce1194ab8c...
+2024-12-03 07:49:23,292 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,292 - INFO - number of orbitals:  31
+2024-12-03 07:49:23,292 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,292 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,292 - INFO - moving on ...
+2024-12-03 07:49:23,292 - INFO - parsing ../problem_instances/problem_instance.benzene.f377cc27-366a-45af-b45a-c8478e4b6199.json
+2024-12-03 07:49:23,292 - INFO - problem_instance UUID: f377cc27-366a-45af-b45a-c8478e4b6199
+2024-12-03 07:49:23,292 - INFO - problem_instance short name: benzene
+2024-12-03 07:49:23,292 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,292 - INFO - task UUID: b86457a4-abf4-43c9-9c08-2397e95b7c0f...
+2024-12-03 07:49:23,292 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,292 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,293 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,293 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,294 - INFO - number of orbitals:  30
+2024-12-03 07:49:23,294 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,294 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,294 - INFO - moving on ...
+2024-12-03 07:49:23,294 - INFO - task UUID: 7148b36a-0571-4a41-9239-19a97339f68a...
+2024-12-03 07:49:23,294 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,294 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,294 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,295 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,296 - INFO - number of orbitals:  108
+2024-12-03 07:49:23,296 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,296 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,296 - INFO - moving on ...
+2024-12-03 07:49:23,296 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
+2024-12-03 07:49:23,296 - INFO - problem_instance UUID: 766ba2da-e72a-4e03-a739-f97269026fc4
+2024-12-03 07:49:23,296 - INFO - problem_instance short name: planted_solution_0011
+2024-12-03 07:49:23,296 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,296 - INFO - task UUID: 0021e256-8e13-42db-839d-e9155e8af82c...
+2024-12-03 07:49:23,297 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,298 - INFO - number of orbitals:  31
+2024-12-03 07:49:23,298 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,298 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,298 - INFO - moving on ...
+2024-12-03 07:49:23,298 - INFO - parsing ../problem_instances/problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json
+2024-12-03 07:49:23,298 - INFO - problem_instance UUID: 05abb33d-ecea-406f-8832-31a814b26dfd
+2024-12-03 07:49:23,298 - INFO - problem_instance short name: Fe_0
+2024-12-03 07:49:23,298 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,298 - INFO - task UUID: 5b8f4746-a08b-4ec5-92e2-ce55cc2fdb75...
+2024-12-03 07:49:23,299 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,299 - INFO - number of orbitals:  54
+2024-12-03 07:49:23,299 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,299 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,299 - INFO - moving on ...
+2024-12-03 07:49:23,299 - INFO - task UUID: c63f5f9b-ee73-4887-949b-dd1e74c31874...
+2024-12-03 07:49:23,300 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,300 - INFO - number of orbitals:  88
+2024-12-03 07:49:23,300 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,301 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,301 - INFO - moving on ...
+2024-12-03 07:49:23,301 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
+2024-12-03 07:49:23,301 - INFO - problem_instance UUID: 7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13
+2024-12-03 07:49:23,301 - INFO - problem_instance short name: planted_solution_0005
+2024-12-03 07:49:23,301 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,301 - INFO - task UUID: a41a284c-7baa-438e-9323-532091c7a78f...
+2024-12-03 07:49:23,302 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,302 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:23,302 - INFO - number of supporting files: 1
+2024-12-03 07:49:23,302 - INFO - supporting data file UUID: 0ddeaaab-a6ef-436b-8189-290afa6408ea.
+2024-12-03 07:49:23,302 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz.
+2024-12-03 07:49:23,302 - INFO - assuming fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz is an FCIDUMP file.
+2024-12-03 07:49:23,306 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:23,306 - INFO - instance_data_object_uuid 0ddeaaab-a6ef-436b-8189-290afa6408ea is already in the feature database.  Skipping it!
+2024-12-03 07:49:23,306 - INFO - parsing ../problem_instances/problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json
+2024-12-03 07:49:23,306 - INFO - problem_instance UUID: 0c1dfb55-f021-409a-80b1-79c8c2908095
+2024-12-03 07:49:23,306 - INFO - problem_instance short name: si2_h6_0
+2024-12-03 07:49:23,307 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,307 - INFO - task UUID: 109f95c5-8561-458c-8f41-72be596b87e6...
+2024-12-03 07:49:23,308 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,308 - INFO - number of orbitals:  66
+2024-12-03 07:49:23,308 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,308 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,308 - INFO - moving on ...
+2024-12-03 07:49:23,308 - INFO - parsing ../problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-03 07:49:23,308 - INFO - problem_instance UUID: 0e393c20-3915-42b9-a8aa-29bf53548269
+2024-12-03 07:49:23,308 - INFO - problem_instance short name: cl2_0
+2024-12-03 07:49:23,308 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,308 - INFO - task UUID: c01649e2-8c5c-4827-a037-1ede2159e558...
+2024-12-03 07:49:23,309 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,310 - INFO - number of orbitals:  36
+2024-12-03 07:49:23,310 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,310 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,310 - INFO - moving on ...
+2024-12-03 07:49:23,310 - INFO - task UUID: 214bb702-d7bc-4141-8cf3-f6979ba0f67a...
+2024-12-03 07:49:23,311 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,311 - INFO - number of orbitals:  118
+2024-12-03 07:49:23,311 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,311 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,311 - INFO - moving on ...
+2024-12-03 07:49:23,311 - INFO - task UUID: 35e4c771-0f4f-4413-b42f-132f1e606cb0...
+2024-12-03 07:49:23,313 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,313 - INFO - number of orbitals:  68
+2024-12-03 07:49:23,313 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,313 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,313 - INFO - moving on ...
+2024-12-03 07:49:23,313 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
+2024-12-03 07:49:23,313 - INFO - problem_instance UUID: bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8
+2024-12-03 07:49:23,313 - INFO - problem_instance short name: planted_solution_0010
+2024-12-03 07:49:23,313 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,313 - INFO - task UUID: 7cc1ed5c-0dcb-4315-9e51-2ae94b5cdd02...
+2024-12-03 07:49:23,314 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,314 - INFO - number of orbitals:  30
+2024-12-03 07:49:23,315 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,315 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,315 - INFO - moving on ...
+2024-12-03 07:49:23,315 - INFO - parsing ../problem_instances/problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json
+2024-12-03 07:49:23,315 - INFO - problem_instance UUID: 1448d27d-bfa9-470f-a6c8-864a295b66f4
+2024-12-03 07:49:23,315 - INFO - problem_instance short name: Cu_0
+2024-12-03 07:49:23,315 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,315 - INFO - task UUID: 7f0518e8-e2c8-4912-8268-4de4cd504084...
+2024-12-03 07:49:23,316 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,316 - INFO - number of orbitals:  54
+2024-12-03 07:49:23,316 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,316 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,316 - INFO - moving on ...
+2024-12-03 07:49:23,316 - INFO - task UUID: 0f5171c4-cf55-4a82-99a2-c72edebce9c9...
+2024-12-03 07:49:23,317 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,318 - INFO - number of orbitals:  88
+2024-12-03 07:49:23,318 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,318 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,318 - INFO - moving on ...
+2024-12-03 07:49:23,318 - INFO - parsing ../problem_instances/problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
+2024-12-03 07:49:23,318 - INFO - problem_instance UUID: 90d4e4fc-1216-4846-b45f-198c0530e29b
+2024-12-03 07:49:23,318 - INFO - problem_instance short name: mo2_n2
+2024-12-03 07:49:23,318 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,318 - INFO - task UUID: e3a07092-d1e5-4867-a4d7-d0258f9df6db...
+2024-12-03 07:49:23,318 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,318 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,318 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,319 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,320 - INFO - number of orbitals:  69
+2024-12-03 07:49:23,320 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,320 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,320 - INFO - moving on ...
+2024-12-03 07:49:23,320 - INFO - task UUID: 138733f0-08f5-4077-b848-813c8ec53c79...
+2024-12-03 07:49:23,320 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,320 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,320 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,322 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,322 - INFO - number of orbitals:  70
+2024-12-03 07:49:23,322 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,322 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,322 - INFO - moving on ...
+2024-12-03 07:49:23,322 - INFO - task UUID: 79b74ad4-afa8-458f-87a3-a5ec339056c6...
+2024-12-03 07:49:23,322 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,323 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,323 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,324 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,324 - INFO - number of orbitals:  69
+2024-12-03 07:49:23,325 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,325 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,325 - INFO - moving on ...
+2024-12-03 07:49:23,325 - INFO - parsing ../problem_instances/problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json
+2024-12-03 07:49:23,325 - INFO - problem_instance UUID: 8846a90e-96cb-4bc3-ad06-5388212f728e
+2024-12-03 07:49:23,325 - INFO - problem_instance short name: h_c_n_0
+2024-12-03 07:49:23,325 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,325 - INFO - task UUID: 94db0c2c-89f6-4c3d-b886-a3a6a2bdad1d...
+2024-12-03 07:49:23,326 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,326 - INFO - number of orbitals:  33
+2024-12-03 07:49:23,326 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,326 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,326 - INFO - moving on ...
+2024-12-03 07:49:23,326 - INFO - task UUID: c5ef4702-fc8d-4168-b594-8d5872fdb523...
+2024-12-03 07:49:23,327 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,327 - INFO - number of orbitals:  74
+2024-12-03 07:49:23,328 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,328 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,328 - INFO - moving on ...
+2024-12-03 07:49:23,328 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
+2024-12-03 07:49:23,328 - INFO - problem_instance UUID: 42958a3e-8b35-4992-acd8-6711848066c1
+2024-12-03 07:49:23,328 - INFO - problem_instance short name: planted_solution_0006
+2024-12-03 07:49:23,328 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,328 - INFO - task UUID: d28f02ba-d43f-4df9-a01a-f1e8ac326e08...
+2024-12-03 07:49:23,329 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,329 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:23,329 - INFO - number of supporting files: 1
+2024-12-03 07:49:23,329 - INFO - supporting data file UUID: a4b9a6bd-4479-44b2-b172-642f74396781.
+2024-12-03 07:49:23,329 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz.
+2024-12-03 07:49:23,329 - INFO - assuming fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz is an FCIDUMP file.
+2024-12-03 07:49:23,334 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:23,334 - INFO - instance_data_object_uuid a4b9a6bd-4479-44b2-b172-642f74396781 is already in the feature database.  Skipping it!
+2024-12-03 07:49:23,334 - INFO - parsing ../problem_instances/problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json
+2024-12-03 07:49:23,335 - INFO - problem_instance UUID: 9b8083ab-ea59-47db-894c-95a0d2ba3cb6
+2024-12-03 07:49:23,335 - INFO - problem_instance short name: h2_o_0
+2024-12-03 07:49:23,335 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,335 - INFO - task UUID: 80d75334-b878-41ec-99a8-b21277f3df60...
+2024-12-03 07:49:23,336 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,336 - INFO - number of orbitals:  24
+2024-12-03 07:49:23,336 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,336 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,336 - INFO - moving on ...
+2024-12-03 07:49:23,336 - INFO - task UUID: 5e576716-0df8-4712-8f03-ea1ac3808e35...
+2024-12-03 07:49:23,338 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,338 - INFO - number of orbitals:  115
+2024-12-03 07:49:23,338 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,338 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,338 - INFO - moving on ...
+2024-12-03 07:49:23,338 - INFO - task UUID: 4e395cc5-b5d2-4b82-95a2-1276262386c8...
+2024-12-03 07:49:23,339 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,340 - INFO - number of orbitals:  58
+2024-12-03 07:49:23,340 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,340 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,340 - INFO - moving on ...
+2024-12-03 07:49:23,340 - INFO - parsing ../problem_instances/problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json
+2024-12-03 07:49:23,340 - INFO - problem_instance UUID: bc202949-d76c-4962-b937-5c12b298b8b4
+2024-12-03 07:49:23,340 - INFO - problem_instance short name: Mn_0
+2024-12-03 07:49:23,340 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,340 - INFO - task UUID: 289f5dfe-e6d5-48a3-a6ae-25088321d3c6...
+2024-12-03 07:49:23,341 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,341 - INFO - number of orbitals:  54
+2024-12-03 07:49:23,341 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,341 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,341 - INFO - moving on ...
+2024-12-03 07:49:23,342 - INFO - task UUID: 24f12fad-130e-44fc-8b07-bc26c5a3d878...
+2024-12-03 07:49:23,343 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,343 - INFO - number of orbitals:  88
+2024-12-03 07:49:23,343 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,343 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,343 - INFO - moving on ...
+2024-12-03 07:49:23,343 - INFO - parsing ../problem_instances/problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json
+2024-12-03 07:49:23,343 - INFO - problem_instance UUID: 6d355019-13aa-41fc-a530-31d5f968ba22
+2024-12-03 07:49:23,343 - INFO - problem_instance short name: li_h_0
+2024-12-03 07:49:23,343 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,343 - INFO - task UUID: 92917287-d937-410c-bb70-c1f34224fab7...
+2024-12-03 07:49:23,344 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,344 - INFO - number of orbitals:  19
+2024-12-03 07:49:23,344 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,345 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,345 - INFO - moving on ...
+2024-12-03 07:49:23,345 - INFO - task UUID: 13b4bdcc-1cef-419a-92b1-156febff71d4...
+2024-12-03 07:49:23,346 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,346 - INFO - number of orbitals:  85
+2024-12-03 07:49:23,346 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,346 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,346 - INFO - moving on ...
+2024-12-03 07:49:23,346 - INFO - task UUID: d15db194-aa2d-4de9-8f86-fcffeb82f38b...
+2024-12-03 07:49:23,347 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,347 - INFO - number of orbitals:  44
+2024-12-03 07:49:23,347 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,347 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,347 - INFO - moving on ...
+2024-12-03 07:49:23,347 - INFO - parsing ../problem_instances/problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json
+2024-12-03 07:49:23,347 - INFO - problem_instance UUID: e0f6ed02-6502-454b-bf2c-e7994e0510f4
+2024-12-03 07:49:23,347 - INFO - problem_instance short name: c_h4_0
+2024-12-03 07:49:23,348 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,348 - INFO - task UUID: 443371ce-c80d-450d-b281-ac1c4d5ecc4d...
+2024-12-03 07:49:23,349 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,349 - INFO - number of orbitals:  34
+2024-12-03 07:49:23,349 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,349 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,349 - INFO - moving on ...
+2024-12-03 07:49:23,349 - INFO - task UUID: f936469c-1d1e-4295-a006-84a778c1714c...
+2024-12-03 07:49:23,350 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,350 - INFO - number of orbitals:  86
+2024-12-03 07:49:23,350 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,350 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,350 - INFO - moving on ...
+2024-12-03 07:49:23,350 - INFO - parsing ../problem_instances/problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json
+2024-12-03 07:49:23,351 - INFO - problem_instance UUID: 0b91f99e-8de5-415d-a78e-f80e45d621ca
+2024-12-03 07:49:23,351 - INFO - problem_instance short name: TiO_0
+2024-12-03 07:49:23,351 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,351 - INFO - task UUID: 84aa9e2d-18e6-4689-9274-28e89ef44080...
+2024-12-03 07:49:23,352 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,352 - INFO - number of orbitals:  76
+2024-12-03 07:49:23,352 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,352 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,352 - INFO - moving on ...
+2024-12-03 07:49:23,352 - INFO - parsing ../problem_instances/problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json
+2024-12-03 07:49:23,352 - INFO - problem_instance UUID: 3301a356-21a9-472b-8021-f02f4d2c9eec
+2024-12-03 07:49:23,352 - INFO - problem_instance short name: li2_0
+2024-12-03 07:49:23,352 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,352 - INFO - task UUID: e7d3b8bd-ff6c-44f6-8a9e-b9b75396cee0...
+2024-12-03 07:49:23,353 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,353 - INFO - number of orbitals:  28
+2024-12-03 07:49:23,353 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,354 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,354 - INFO - moving on ...
+2024-12-03 07:49:23,354 - INFO - task UUID: aaa24a30-ade6-44a6-b6aa-51bf54c31eef...
+2024-12-03 07:49:23,355 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,355 - INFO - number of orbitals:  110
+2024-12-03 07:49:23,355 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,355 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,355 - INFO - moving on ...
+2024-12-03 07:49:23,355 - INFO - task UUID: 410cd417-988a-4f7f-99ad-93dda7eacdcb...
+2024-12-03 07:49:23,356 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,356 - INFO - number of orbitals:  60
+2024-12-03 07:49:23,357 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,357 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,357 - INFO - moving on ...
+2024-12-03 07:49:23,357 - INFO - parsing ../problem_instances/problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json
+2024-12-03 07:49:23,357 - INFO - problem_instance UUID: 127cfea5-8a7d-45a0-9012-949816a0b8d9
+2024-12-03 07:49:23,357 - INFO - problem_instance short name: n_h3_0
+2024-12-03 07:49:23,357 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,357 - INFO - task UUID: 77c3a92c-066c-4043-a4a1-5e8324014d0b...
+2024-12-03 07:49:23,358 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,358 - INFO - number of orbitals:  29
+2024-12-03 07:49:23,358 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,358 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,358 - INFO - moving on ...
+2024-12-03 07:49:23,358 - INFO - task UUID: 1094e868-f84e-403b-9b54-50802b1cdb60...
+2024-12-03 07:49:23,359 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,360 - INFO - number of orbitals:  72
+2024-12-03 07:49:23,360 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,360 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,360 - INFO - moving on ...
+2024-12-03 07:49:23,360 - INFO - parsing ../problem_instances/problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json
+2024-12-03 07:49:23,360 - INFO - problem_instance UUID: c1e4c7dd-2dc4-4dd0-889d-fb34f602965a
+2024-12-03 07:49:23,360 - INFO - problem_instance short name: Ti_0
+2024-12-03 07:49:23,360 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,360 - INFO - task UUID: ab61c91a-68ea-401f-a3ad-392e83ee802e...
+2024-12-03 07:49:23,361 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,361 - INFO - number of orbitals:  54
+2024-12-03 07:49:23,361 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,361 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,361 - INFO - moving on ...
+2024-12-03 07:49:23,361 - INFO - task UUID: 0c023ffe-8453-4f5f-b29e-7863589fb191...
+2024-12-03 07:49:23,362 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,362 - INFO - number of orbitals:  88
+2024-12-03 07:49:23,363 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,363 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,363 - INFO - moving on ...
+2024-12-03 07:49:23,363 - INFO - parsing ../problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json
+2024-12-03 07:49:23,363 - INFO - problem_instance UUID: 7ca1486c-06a5-47c1-b8ab-eab491ffc68b
+2024-12-03 07:49:23,363 - INFO - problem_instance short name: c_h2_singlet_0
+2024-12-03 07:49:23,363 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,363 - INFO - task UUID: 5f0ac7ac-1dcc-46a6-bfa0-6e76c73a0bdd...
+2024-12-03 07:49:23,364 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,364 - INFO - number of orbitals:  24
+2024-12-03 07:49:23,364 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,364 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,364 - INFO - moving on ...
+2024-12-03 07:49:23,364 - INFO - task UUID: 6a16e45d-545d-4827-9617-3c83fb323a97...
+2024-12-03 07:49:23,365 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,365 - INFO - number of orbitals:  115
+2024-12-03 07:49:23,365 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,366 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,366 - INFO - moving on ...
+2024-12-03 07:49:23,366 - INFO - task UUID: 8fa0ddcf-9b98-4144-8250-522f38c28b02...
+2024-12-03 07:49:23,366 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,367 - INFO - number of orbitals:  58
+2024-12-03 07:49:23,367 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,367 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,367 - INFO - moving on ...
+2024-12-03 07:49:23,367 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
+2024-12-03 07:49:23,367 - INFO - problem_instance UUID: 8db449b1-265b-4a66-b965-a2b4833a88d1
+2024-12-03 07:49:23,367 - INFO - problem_instance short name: planted_solution_0009
+2024-12-03 07:49:23,367 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,367 - INFO - task UUID: 8f373cb0-952d-48c6-a871-8a10e52e7c19...
+2024-12-03 07:49:23,368 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,368 - INFO - number of orbitals:  69
+2024-12-03 07:49:23,368 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,368 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,368 - INFO - moving on ...
+2024-12-03 07:49:23,368 - INFO - parsing ../problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json
+2024-12-03 07:49:23,368 - INFO - problem_instance UUID: b8fe08a4-82fe-4636-9812-b1e0666f95b5
+2024-12-03 07:49:23,368 - INFO - problem_instance short name: Cr_0
+2024-12-03 07:49:23,368 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,368 - INFO - task UUID: 5d85532e-9116-48a1-9810-7925c9ed9c57...
+2024-12-03 07:49:23,369 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,370 - INFO - number of orbitals:  54
+2024-12-03 07:49:23,370 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,370 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,370 - INFO - moving on ...
+2024-12-03 07:49:23,370 - INFO - task UUID: 35b59fd4-e046-4d69-ba52-4b94a7777ac3...
+2024-12-03 07:49:23,371 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,371 - INFO - number of orbitals:  88
+2024-12-03 07:49:23,371 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,371 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,371 - INFO - moving on ...
+2024-12-03 07:49:23,371 - INFO - parsing ../problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json
+2024-12-03 07:49:23,371 - INFO - problem_instance UUID: 674b572a-3d6d-4418-8cc2-4755d90367ee
+2024-12-03 07:49:23,371 - INFO - problem_instance short name: h3_c_s_h_0
+2024-12-03 07:49:23,371 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,371 - INFO - task UUID: ff159145-fd97-486b-bf16-fc766b362ea3...
+2024-12-03 07:49:23,372 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,373 - INFO - number of orbitals:  52
+2024-12-03 07:49:23,373 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,373 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,373 - INFO - moving on ...
+2024-12-03 07:49:23,373 - INFO - parsing ../problem_instances/problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json
+2024-12-03 07:49:23,373 - INFO - problem_instance UUID: 25fd617b-8e7f-4422-9e97-cc3f6b0d3876
+2024-12-03 07:49:23,373 - INFO - problem_instance short name: h2_c_o_0
+2024-12-03 07:49:23,373 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,373 - INFO - task UUID: d58cb72b-e144-4164-aec0-309aaef6394c...
+2024-12-03 07:49:23,374 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,374 - INFO - number of orbitals:  38
+2024-12-03 07:49:23,374 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,374 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,374 - INFO - moving on ...
+2024-12-03 07:49:23,374 - INFO - task UUID: ed09e1bf-40f3-4bf0-b9c7-7bb1990c5cae...
+2024-12-03 07:49:23,375 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,375 - INFO - number of orbitals:  88
+2024-12-03 07:49:23,375 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,375 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,375 - INFO - moving on ...
+2024-12-03 07:49:23,376 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
+2024-12-03 07:49:23,376 - INFO - problem_instance UUID: e0adafc5-789e-43e6-8f9e-e718da28de3a
+2024-12-03 07:49:23,376 - INFO - problem_instance short name: planted_solution_0004
+2024-12-03 07:49:23,376 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,376 - INFO - task UUID: c9809448-2f3d-40d4-858d-6288a4703af4...
+2024-12-03 07:49:23,377 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,377 - INFO - number of orbitals:  70
+2024-12-03 07:49:23,377 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,377 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,377 - INFO - moving on ...
+2024-12-03 07:49:23,377 - INFO - parsing ../problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json
+2024-12-03 07:49:23,377 - INFO - problem_instance UUID: 3987b2dd-25bc-44e2-b516-dbc3f670a9c3
+2024-12-03 07:49:23,377 - INFO - problem_instance short name: c_o2_0
+2024-12-03 07:49:23,377 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,377 - INFO - task UUID: 615c9d78-2b84-4c7b-ab6b-ba05b188f50a...
+2024-12-03 07:49:23,378 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,378 - INFO - number of orbitals:  42
+2024-12-03 07:49:23,379 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,379 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,379 - INFO - moving on ...
+2024-12-03 07:49:23,379 - INFO - task UUID: a091c1a1-bde2-4a83-bf58-5010f7a8e1d4...
+2024-12-03 07:49:23,380 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,380 - INFO - number of orbitals:  90
+2024-12-03 07:49:23,380 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,380 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,380 - INFO - moving on ...
+2024-12-03 07:49:23,380 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
+2024-12-03 07:49:23,380 - INFO - problem_instance UUID: 00043d56-ed63-4266-907c-99c95c51b9db
+2024-12-03 07:49:23,380 - INFO - problem_instance short name: planted_solution_0002
+2024-12-03 07:49:23,380 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,380 - INFO - task UUID: 0deae366-42de-4081-914d-db85c6b47168...
+2024-12-03 07:49:23,381 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,381 - INFO - number of orbitals:  69
+2024-12-03 07:49:23,381 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,381 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,381 - INFO - moving on ...
+2024-12-03 07:49:23,381 - INFO - parsing ../problem_instances/problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json
+2024-12-03 07:49:23,382 - INFO - problem_instance UUID: 5524b5e5-adba-4322-9808-69e75e4335b2
+2024-12-03 07:49:23,382 - INFO - problem_instance short name: h3_c_o_h_0
+2024-12-03 07:49:23,382 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,382 - INFO - task UUID: fc3586af-0290-4a4a-81e1-422a1d331a09...
+2024-12-03 07:49:23,383 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,383 - INFO - number of orbitals:  48
+2024-12-03 07:49:23,383 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,383 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,383 - INFO - moving on ...
+2024-12-03 07:49:23,383 - INFO - task UUID: 7ecc9a42-2b18-4179-81ec-583598fa579b...
+2024-12-03 07:49:23,384 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,384 - INFO - number of orbitals:  116
+2024-12-03 07:49:23,384 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,384 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,384 - INFO - moving on ...
+2024-12-03 07:49:23,384 - INFO - parsing ../problem_instances/problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json
+2024-12-03 07:49:23,384 - INFO - problem_instance UUID: 9823b0dd-87b6-4793-9741-e8cbcf2b50c0
+2024-12-03 07:49:23,384 - INFO - problem_instance short name: Ti_1
+2024-12-03 07:49:23,384 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,385 - INFO - task UUID: 2cd76a23-0514-458a-b588-94e2d10564d3...
+2024-12-03 07:49:23,386 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,386 - INFO - number of orbitals:  54
+2024-12-03 07:49:23,386 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,386 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,386 - INFO - moving on ...
+2024-12-03 07:49:23,386 - INFO - task UUID: c7049602-5460-4277-8148-d9c66012f8f0...
+2024-12-03 07:49:23,387 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,387 - INFO - number of orbitals:  88
+2024-12-03 07:49:23,387 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,387 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,387 - INFO - moving on ...
+2024-12-03 07:49:23,387 - INFO - parsing ../problem_instances/problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json
+2024-12-03 07:49:23,387 - INFO - problem_instance UUID: cc7044d7-28e0-4fe2-bd6b-c9c758da4776
+2024-12-03 07:49:23,387 - INFO - problem_instance short name: h2_o2_0
+2024-12-03 07:49:23,387 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,387 - INFO - task UUID: 85743547-31ba-48ff-b854-220e4b9b620f...
+2024-12-03 07:49:23,388 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,389 - INFO - number of orbitals:  38
+2024-12-03 07:49:23,389 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,389 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,389 - INFO - moving on ...
+2024-12-03 07:49:23,389 - INFO - task UUID: ae328238-7f54-43e2-bf9a-01c60563e578...
+2024-12-03 07:49:23,390 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,390 - INFO - number of orbitals:  88
+2024-12-03 07:49:23,390 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,390 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,390 - INFO - moving on ...
+2024-12-03 07:49:23,390 - INFO - parsing ../problem_instances/problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
+2024-12-03 07:49:23,390 - INFO - problem_instance UUID: 664ec8e4-09d5-41cc-6266-ddb26219366f
+2024-12-03 07:49:23,390 - INFO - problem_instance short name: mo_n2
+2024-12-03 07:49:23,390 - INFO - contains 4 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,390 - INFO - task UUID: 00ba4917-d66a-4335-819f-43390dfc9929...
+2024-12-03 07:49:23,390 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,390 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,391 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,392 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,392 - INFO - number of orbitals:  31
+2024-12-03 07:49:23,392 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,392 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,392 - INFO - moving on ...
+2024-12-03 07:49:23,392 - INFO - task UUID: b9cc699a-80f8-4280-9731-23dee4d5a6a5...
+2024-12-03 07:49:23,392 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,392 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,393 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,394 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,394 - INFO - number of orbitals:  46
+2024-12-03 07:49:23,394 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,394 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,394 - INFO - moving on ...
+2024-12-03 07:49:23,394 - INFO - task UUID: dfd78a05-437d-4667-88d7-7e2a3384b816...
+2024-12-03 07:49:23,394 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,394 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,394 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,395 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,396 - INFO - number of orbitals:  46
+2024-12-03 07:49:23,396 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,396 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,396 - INFO - moving on ...
+2024-12-03 07:49:23,396 - INFO - task UUID: 35c1aee4-4ef3-4e18-bc2a-377cf45e8fa1...
+2024-12-03 07:49:23,396 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,396 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,396 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,397 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,398 - INFO - number of orbitals:  30
+2024-12-03 07:49:23,398 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,398 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,398 - INFO - moving on ...
+2024-12-03 07:49:23,398 - INFO - parsing ../problem_instances/problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json
+2024-12-03 07:49:23,398 - INFO - problem_instance UUID: e48e7467-1fcd-478b-a599-f4ce881c57b9
+2024-12-03 07:49:23,398 - INFO - problem_instance short name: li_f_0
+2024-12-03 07:49:23,398 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,398 - INFO - task UUID: 80043b93-039c-4d5a-abcb-84b8f25f7abb...
+2024-12-03 07:49:23,399 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,399 - INFO - number of orbitals:  28
+2024-12-03 07:49:23,400 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,400 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,400 - INFO - moving on ...
+2024-12-03 07:49:23,400 - INFO - task UUID: 0485949f-722c-49ee-a748-eec54801f021...
+2024-12-03 07:49:23,401 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,401 - INFO - number of orbitals:  110
+2024-12-03 07:49:23,401 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,401 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,401 - INFO - moving on ...
+2024-12-03 07:49:23,401 - INFO - task UUID: b80345ff-5df9-4fb3-86ab-0a25188b296d...
+2024-12-03 07:49:23,402 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,402 - INFO - number of orbitals:  60
+2024-12-03 07:49:23,402 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,402 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,402 - INFO - moving on ...
+2024-12-03 07:49:23,402 - INFO - parsing ../problem_instances/problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json
+2024-12-03 07:49:23,402 - INFO - problem_instance UUID: 11c8be98-d9c9-40ea-8d88-ea8c555028f6
+2024-12-03 07:49:23,403 - INFO - problem_instance short name: Mn_1
+2024-12-03 07:49:23,403 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,403 - INFO - task UUID: 9d82f7d4-165d-4499-8add-361a770d1d44...
+2024-12-03 07:49:23,404 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,404 - INFO - number of orbitals:  54
+2024-12-03 07:49:23,404 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,404 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,404 - INFO - moving on ...
+2024-12-03 07:49:23,404 - INFO - task UUID: 29eecba9-3d4d-4672-8b19-475f53b2f1be...
+2024-12-03 07:49:23,405 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,405 - INFO - number of orbitals:  88
+2024-12-03 07:49:23,405 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,405 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,405 - INFO - moving on ...
+2024-12-03 07:49:23,405 - INFO - parsing ../problem_instances/problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json
+2024-12-03 07:49:23,405 - INFO - problem_instance UUID: 9bd9cde6-6daa-441a-984e-ae1c1c051e91
+2024-12-03 07:49:23,405 - INFO - problem_instance short name: n2_0
+2024-12-03 07:49:23,405 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,406 - INFO - task UUID: b9c35349-927d-47d5-8e0c-e054bbf4e4e0...
+2024-12-03 07:49:23,407 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,407 - INFO - number of orbitals:  28
+2024-12-03 07:49:23,407 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,407 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,407 - INFO - moving on ...
+2024-12-03 07:49:23,407 - INFO - task UUID: 9eed79e4-b195-4474-b280-fe9166a7a241...
+2024-12-03 07:49:23,408 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,408 - INFO - number of orbitals:  110
+2024-12-03 07:49:23,408 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,408 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,408 - INFO - moving on ...
+2024-12-03 07:49:23,408 - INFO - task UUID: 666185aa-b65d-4f73-8846-ae9693388d9d...
+2024-12-03 07:49:23,409 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,410 - INFO - number of orbitals:  60
+2024-12-03 07:49:23,410 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,410 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,410 - INFO - moving on ...
+2024-12-03 07:49:23,410 - INFO - parsing ../problem_instances/problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json
+2024-12-03 07:49:23,410 - INFO - problem_instance UUID: e3e78b41-577d-4536-a63f-7e968eeb6493
+2024-12-03 07:49:23,410 - INFO - problem_instance short name: f2_0
+2024-12-03 07:49:23,410 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,410 - INFO - task UUID: 94fc2317-29af-43a1-aaec-dade9850ca27...
+2024-12-03 07:49:23,411 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,411 - INFO - number of orbitals:  28
+2024-12-03 07:49:23,411 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,411 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,411 - INFO - moving on ...
+2024-12-03 07:49:23,411 - INFO - task UUID: fa8e83f2-cec5-4609-9b77-d713608a6b53...
+2024-12-03 07:49:23,412 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,413 - INFO - number of orbitals:  110
+2024-12-03 07:49:23,413 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,413 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,413 - INFO - moving on ...
+2024-12-03 07:49:23,413 - INFO - task UUID: 3fb371ad-c738-40ae-b9ae-80e5bce8f2ac...
+2024-12-03 07:49:23,414 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,414 - INFO - number of orbitals:  60
+2024-12-03 07:49:23,414 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,414 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,414 - INFO - moving on ...
+2024-12-03 07:49:23,414 - INFO - parsing ../problem_instances/problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json
+2024-12-03 07:49:23,414 - INFO - problem_instance UUID: 9fbd9b4c-5ea9-4095-af7b-7d4491399e42
+2024-12-03 07:49:23,414 - INFO - problem_instance short name: c2_h4_0
+2024-12-03 07:49:23,414 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,415 - INFO - task UUID: 26423f2e-e3e1-4bbb-b2ff-52bdae87d65b...
+2024-12-03 07:49:23,415 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,416 - INFO - number of orbitals:  48
+2024-12-03 07:49:23,416 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,416 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,416 - INFO - moving on ...
+2024-12-03 07:49:23,416 - INFO - task UUID: 9757b7c2-d420-4ebb-8da7-38238951a5ca...
+2024-12-03 07:49:23,417 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,417 - INFO - number of orbitals:  116
+2024-12-03 07:49:23,417 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,417 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,417 - INFO - moving on ...
+2024-12-03 07:49:23,417 - INFO - parsing ../problem_instances/problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json
+2024-12-03 07:49:23,417 - INFO - problem_instance UUID: 02a8c4e9-9d15-4742-b4cc-7f47f69da0e5
+2024-12-03 07:49:23,417 - INFO - problem_instance short name: Cr_1
+2024-12-03 07:49:23,417 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,417 - INFO - task UUID: b24b71b9-971a-4aca-9fc0-7198d16ca9ed...
+2024-12-03 07:49:23,418 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,419 - INFO - number of orbitals:  54
+2024-12-03 07:49:23,419 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,419 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,419 - INFO - moving on ...
+2024-12-03 07:49:23,419 - INFO - task UUID: e604a906-55fa-4b3f-bf17-c24a30312b84...
+2024-12-03 07:49:23,420 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,420 - INFO - number of orbitals:  135
+2024-12-03 07:49:23,420 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,420 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,420 - INFO - moving on ...
+2024-12-03 07:49:23,420 - INFO - task UUID: f4b120e9-acd0-4c7c-89e2-cc082f52f5cf...
+2024-12-03 07:49:23,421 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,421 - INFO - number of orbitals:  88
+2024-12-03 07:49:23,421 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,421 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,421 - INFO - moving on ...
+2024-12-03 07:49:23,421 - INFO - parsing ../problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json
+2024-12-03 07:49:23,421 - INFO - problem_instance UUID: b1c5ac4e-9b94-4e89-9557-da2026933172
+2024-12-03 07:49:23,421 - INFO - problem_instance short name: c2_h6_0
+2024-12-03 07:49:23,422 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,422 - INFO - task UUID: 15a25e30-cba9-4f63-80a6-ef95a8c79d41...
+2024-12-03 07:49:23,422 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,423 - INFO - number of orbitals:  58
+2024-12-03 07:49:23,423 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,423 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,423 - INFO - moving on ...
+2024-12-03 07:49:23,423 - INFO - parsing ../problem_instances/problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json
+2024-12-03 07:49:23,423 - INFO - problem_instance UUID: 586ce6a9-1876-459e-9b6c-be8bb1c4d1a5
+2024-12-03 07:49:23,423 - INFO - problem_instance short name: h_cl_0
+2024-12-03 07:49:23,423 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,423 - INFO - task UUID: fa3bc2a8-8067-4088-909a-2ddfa655ebfb...
+2024-12-03 07:49:23,424 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,424 - INFO - number of orbitals:  23
+2024-12-03 07:49:23,424 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,424 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,424 - INFO - moving on ...
+2024-12-03 07:49:23,424 - INFO - task UUID: 8f39fc4f-91dc-4f67-ab5c-00e8ffc866c4...
+2024-12-03 07:49:23,425 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,425 - INFO - number of orbitals:  89
+2024-12-03 07:49:23,425 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,425 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,425 - INFO - moving on ...
+2024-12-03 07:49:23,425 - INFO - task UUID: f0637f33-3c53-4f01-8cf7-cfd9c6f39a51...
+2024-12-03 07:49:23,426 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,427 - INFO - number of orbitals:  48
+2024-12-03 07:49:23,427 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,427 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,427 - INFO - moving on ...
+2024-12-03 07:49:23,427 - INFO - parsing ../problem_instances/problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json
+2024-12-03 07:49:23,427 - INFO - problem_instance UUID: d5c7ab73-dfc1-499e-9027-601476004107
+2024-12-03 07:49:23,427 - INFO - problem_instance short name: Cu_1
+2024-12-03 07:49:23,427 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,427 - INFO - task UUID: 5f5fee92-5821-4d38-a54a-d204660f205f...
+2024-12-03 07:49:23,428 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,428 - INFO - number of orbitals:  54
+2024-12-03 07:49:23,428 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,428 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,428 - INFO - moving on ...
+2024-12-03 07:49:23,428 - INFO - task UUID: 1c7f5399-8982-4daf-81a5-7cef4e4588cc...
+2024-12-03 07:49:23,429 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,429 - INFO - number of orbitals:  88
+2024-12-03 07:49:23,429 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,429 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,430 - INFO - moving on ...
+2024-12-03 07:49:23,430 - INFO - parsing ../problem_instances/problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json
+2024-12-03 07:49:23,430 - INFO - problem_instance UUID: 162f41da-af43-427c-a8bc-ae9fa97ace95
+2024-12-03 07:49:23,430 - INFO - problem_instance short name: O_0
+2024-12-03 07:49:23,430 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,430 - INFO - task UUID: 402d5237-16a3-4eb8-8bd4-5dcf2cb14c36...
+2024-12-03 07:49:23,431 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,431 - INFO - number of orbitals:  22
+2024-12-03 07:49:23,431 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,431 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,431 - INFO - moving on ...
+2024-12-03 07:49:23,431 - INFO - task UUID: b4e88a1e-f05f-4ff7-bd91-b24a5073c6ca...
+2024-12-03 07:49:23,432 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,432 - INFO - number of orbitals:  79
+2024-12-03 07:49:23,432 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,432 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,432 - INFO - moving on ...
+2024-12-03 07:49:23,432 - INFO - task UUID: 85a3a8d6-f2c7-458c-bbc3-25fd76d9afc0...
+2024-12-03 07:49:23,433 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,434 - INFO - number of orbitals:  45
+2024-12-03 07:49:23,434 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,434 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,434 - INFO - moving on ...
+2024-12-03 07:49:23,434 - INFO - parsing ../problem_instances/problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json
+2024-12-03 07:49:23,434 - INFO - problem_instance UUID: d712afaf-6ec4-42d9-b5fd-1edee3ec1046
+2024-12-03 07:49:23,434 - INFO - problem_instance short name: O_1
+2024-12-03 07:49:23,434 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,434 - INFO - task UUID: 752966e5-7de7-4506-82ae-6b22cd54b1c1...
+2024-12-03 07:49:23,435 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,435 - INFO - number of orbitals:  22
+2024-12-03 07:49:23,435 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,435 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,435 - INFO - moving on ...
+2024-12-03 07:49:23,435 - INFO - task UUID: 64122cc6-e1bb-4c11-8d00-2189d27194f1...
+2024-12-03 07:49:23,436 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,436 - INFO - number of orbitals:  79
+2024-12-03 07:49:23,436 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,436 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,436 - INFO - moving on ...
+2024-12-03 07:49:23,436 - INFO - task UUID: f9bdbb3b-91b6-43f3-93ca-bef1e10d3835...
+2024-12-03 07:49:23,437 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,438 - INFO - number of orbitals:  45
+2024-12-03 07:49:23,438 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,438 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,438 - INFO - moving on ...
+2024-12-03 07:49:23,438 - INFO - parsing ../problem_instances/problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
+2024-12-03 07:49:23,438 - INFO - problem_instance UUID: 8a3787cc-d3d0-42a8-d9a9-7de2aed45208
+2024-12-03 07:49:23,438 - INFO - problem_instance short name: mo_n2_pincer
+2024-12-03 07:49:23,438 - INFO - contains 16 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,438 - INFO - task UUID: aaae8d93-cb88-41ee-8f11-c70cc9b0d7fb...
+2024-12-03 07:49:23,438 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,438 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,438 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,439 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,440 - INFO - number of orbitals:  55
+2024-12-03 07:49:23,440 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,440 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,440 - INFO - moving on ...
+2024-12-03 07:49:23,440 - INFO - task UUID: 5547bb48-fac6-4426-91ad-c4853ce421aa...
+2024-12-03 07:49:23,440 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,440 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,440 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,441 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,442 - INFO - number of orbitals:  70
+2024-12-03 07:49:23,442 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,442 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,442 - INFO - moving on ...
+2024-12-03 07:49:23,442 - INFO - task UUID: db75bf65-181b-40c2-b978-26453437c2b0...
+2024-12-03 07:49:23,442 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,442 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,442 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,443 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,444 - INFO - number of orbitals:  55
+2024-12-03 07:49:23,444 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,444 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,444 - INFO - moving on ...
+2024-12-03 07:49:23,444 - INFO - task UUID: ab482d50-9a85-48d9-aa17-83dcbb38614b...
+2024-12-03 07:49:23,444 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,444 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,444 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,445 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,445 - INFO - number of orbitals:  69
+2024-12-03 07:49:23,445 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,445 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,445 - INFO - moving on ...
+2024-12-03 07:49:23,445 - INFO - task UUID: b628f4be-582f-4f23-96eb-c8b9e0005e4a...
+2024-12-03 07:49:23,445 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,446 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,446 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,447 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,447 - INFO - number of orbitals:  31
+2024-12-03 07:49:23,447 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,447 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,447 - INFO - moving on ...
+2024-12-03 07:49:23,447 - INFO - task UUID: c436c481-00d1-49ec-8d0e-0a5e83a8df19...
+2024-12-03 07:49:23,447 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,447 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,447 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,448 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,449 - INFO - number of orbitals:  45
+2024-12-03 07:49:23,449 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,449 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,449 - INFO - moving on ...
+2024-12-03 07:49:23,449 - INFO - task UUID: 349e9cbe-d675-411f-b6b8-be846c27902c...
+2024-12-03 07:49:23,449 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,449 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,449 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,450 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,451 - INFO - number of orbitals:  55
+2024-12-03 07:49:23,451 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,451 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,451 - INFO - moving on ...
+2024-12-03 07:49:23,451 - INFO - task UUID: 3eccbccf-e84a-44b9-b775-cef772cd84f0...
+2024-12-03 07:49:23,451 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,451 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,451 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,452 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,452 - INFO - number of orbitals:  69
+2024-12-03 07:49:23,452 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,452 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,453 - INFO - moving on ...
+2024-12-03 07:49:23,453 - INFO - task UUID: 4c240146-6b8b-4fa5-88e4-41cbd39c8ac3...
+2024-12-03 07:49:23,453 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,453 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,453 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,454 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,454 - INFO - number of orbitals:  31
+2024-12-03 07:49:23,454 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,454 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,454 - INFO - moving on ...
+2024-12-03 07:49:23,454 - INFO - task UUID: c582e543-075c-4fa1-b189-5e7455286d82...
+2024-12-03 07:49:23,454 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,454 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,455 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,455 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,456 - INFO - number of orbitals:  45
+2024-12-03 07:49:23,456 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,456 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,456 - INFO - moving on ...
+2024-12-03 07:49:23,456 - INFO - task UUID: 3fa3940d-8a68-44ae-9223-7346404651e6...
+2024-12-03 07:49:23,456 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,456 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,456 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,457 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,458 - INFO - number of orbitals:  31
+2024-12-03 07:49:23,458 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,458 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,458 - INFO - moving on ...
+2024-12-03 07:49:23,458 - INFO - task UUID: eadd62e9-ee3d-4193-94de-7735a529edce...
+2024-12-03 07:49:23,458 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,458 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,458 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,459 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,460 - INFO - number of orbitals:  45
+2024-12-03 07:49:23,460 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,460 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,460 - INFO - moving on ...
+2024-12-03 07:49:23,460 - INFO - task UUID: b900c4a3-fe87-4df7-96b7-2767ccdc1d56...
+2024-12-03 07:49:23,460 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,460 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,460 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,461 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,461 - INFO - number of orbitals:  31
+2024-12-03 07:49:23,462 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,462 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,462 - INFO - moving on ...
+2024-12-03 07:49:23,462 - INFO - task UUID: 7fc4c1d7-3469-40a3-9cd8-4354b6acf01d...
+2024-12-03 07:49:23,462 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,462 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,462 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,463 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,463 - INFO - number of orbitals:  45
+2024-12-03 07:49:23,463 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,463 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,464 - INFO - moving on ...
+2024-12-03 07:49:23,464 - INFO - task UUID: 09b81c3d-aee1-4bc3-98ce-a72da477b108...
+2024-12-03 07:49:23,464 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,464 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,464 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,465 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,465 - INFO - number of orbitals:  25
+2024-12-03 07:49:23,465 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,465 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,465 - INFO - moving on ...
+2024-12-03 07:49:23,465 - INFO - task UUID: 87d59f7c-e397-42dc-aa6e-00200d8697aa...
+2024-12-03 07:49:23,465 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,465 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,466 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,467 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,467 - INFO - number of orbitals:  39
+2024-12-03 07:49:23,467 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,467 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,467 - INFO - moving on ...
+2024-12-03 07:49:23,467 - INFO - parsing ../problem_instances/problem_instance.ozone.9560107e-f1ad-4480-aa51-ef03edda6e19.json
+2024-12-03 07:49:23,467 - INFO - problem_instance UUID: 9560107e-f1ad-4480-aa51-ef03edda6e19
+2024-12-03 07:49:23,468 - INFO - problem_instance short name: ozone
+2024-12-03 07:49:23,468 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,468 - INFO - task UUID: 881f5275-83eb-470c-80fe-eebb7ced30e9...
+2024-12-03 07:49:23,468 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,468 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,468 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,469 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,469 - INFO - number of orbitals:  42
+2024-12-03 07:49:23,469 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,469 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,469 - INFO - moving on ...
+2024-12-03 07:49:23,469 - INFO - task UUID: e0de65ed-e45e-46e0-a57b-c6ad4efbdafe...
+2024-12-03 07:49:23,469 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,470 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,470 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,471 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,472 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:23,472 - INFO - number of supporting files: 1
+2024-12-03 07:49:23,472 - INFO - supporting data file UUID: 598f7475-c056-4a46-8d20-5159c73e5d02.
+2024-12-03 07:49:23,472 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz.
+2024-12-03 07:49:23,472 - INFO - assuming FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz is an FCIDUMP file.
+2024-12-03 07:49:23,476 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:23,476 - INFO - instance_data_object_uuid 598f7475-c056-4a46-8d20-5159c73e5d02 is already in the feature database.  Skipping it!
+2024-12-03 07:49:23,476 - INFO - task UUID: 6918e02b-1e04-40bf-a800-1c9ed100d261...
+2024-12-03 07:49:23,476 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,476 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,476 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,478 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,478 - INFO - number of orbitals:  90
+2024-12-03 07:49:23,478 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,478 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,478 - INFO - moving on ...
+2024-12-03 07:49:23,478 - INFO - task UUID: a2ad41b8-37bb-44e1-be3e-df1052952e9c...
+2024-12-03 07:49:23,478 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,479 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,479 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,480 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,480 - INFO - number of orbitals:  42
+2024-12-03 07:49:23,480 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,480 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,480 - INFO - moving on ...
+2024-12-03 07:49:23,480 - INFO - task UUID: b4968ccd-6711-4173-8f80-f16094b3e0cd...
+2024-12-03 07:49:23,480 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,480 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,481 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,482 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,482 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:23,482 - INFO - number of supporting files: 1
+2024-12-03 07:49:23,482 - INFO - supporting data file UUID: 93698b08-3188-4961-b551-50ac2c1e62b3.
+2024-12-03 07:49:23,482 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz.
+2024-12-03 07:49:23,482 - INFO - assuming FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz is an FCIDUMP file.
+2024-12-03 07:49:23,487 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:23,487 - INFO - instance_data_object_uuid 93698b08-3188-4961-b551-50ac2c1e62b3 is already in the feature database.  Skipping it!
+2024-12-03 07:49:23,487 - INFO - task UUID: ee2925f1-a302-4c21-b33c-5cb30b10270f...
+2024-12-03 07:49:23,487 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,487 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,488 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,489 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,490 - INFO - number of orbitals:  90
+2024-12-03 07:49:23,490 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,490 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,490 - INFO - moving on ...
+2024-12-03 07:49:23,490 - INFO - parsing ../problem_instances/problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json
+2024-12-03 07:49:23,490 - INFO - problem_instance UUID: a14a1e28-71c5-4e23-bf6e-dd9662a6df58
+2024-12-03 07:49:23,490 - INFO - problem_instance short name: V_0
+2024-12-03 07:49:23,490 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,490 - INFO - task UUID: 0f0c8766-4bf5-4c1e-991a-9dafe9bc8f27...
+2024-12-03 07:49:23,492 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,492 - INFO - number of orbitals:  54
+2024-12-03 07:49:23,492 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,492 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,492 - INFO - moving on ...
+2024-12-03 07:49:23,492 - INFO - task UUID: 338f4b6e-775c-413b-a508-9132659ebbc3...
+2024-12-03 07:49:23,494 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,494 - INFO - number of orbitals:  88
+2024-12-03 07:49:23,494 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,494 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,494 - INFO - moving on ...
+2024-12-03 07:49:23,494 - INFO - parsing ../problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json
+2024-12-03 07:49:23,495 - INFO - problem_instance UUID: edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76
+2024-12-03 07:49:23,495 - INFO - problem_instance short name: na2_0
+2024-12-03 07:49:23,495 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,495 - INFO - task UUID: 4fb7e994-8e7a-4acd-86d4-bb52db824cfc...
+2024-12-03 07:49:23,496 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,496 - INFO - number of orbitals:  36
+2024-12-03 07:49:23,496 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,496 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,496 - INFO - moving on ...
+2024-12-03 07:49:23,496 - INFO - task UUID: f96de7fe-5c88-4083-8c48-72bc094cccfd...
+2024-12-03 07:49:23,497 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,497 - INFO - number of orbitals:  118
+2024-12-03 07:49:23,497 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,498 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,498 - INFO - moving on ...
+2024-12-03 07:49:23,498 - INFO - task UUID: 620e9ff4-07bf-4767-9237-d39aa659b8e5...
+2024-12-03 07:49:23,499 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,499 - INFO - number of orbitals:  68
+2024-12-03 07:49:23,499 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,499 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,499 - INFO - moving on ...
+2024-12-03 07:49:23,499 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
+2024-12-03 07:49:23,499 - INFO - problem_instance UUID: 3aaf0bb4-b412-4746-922a-c380b4024d00
+2024-12-03 07:49:23,499 - INFO - problem_instance short name: planted_solution_0007
+2024-12-03 07:49:23,499 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,499 - INFO - task UUID: d3c058ec-9b13-4a9a-aba0-d3f19091c47b...
+2024-12-03 07:49:23,500 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,500 - INFO - number of orbitals:  31
+2024-12-03 07:49:23,500 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,501 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,501 - INFO - moving on ...
+2024-12-03 07:49:23,501 - INFO - parsing ../problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
+2024-12-03 07:49:23,501 - INFO - problem_instance UUID: dc8bdc56-5ebd-4996-6b81-81b1a06d8c76
+2024-12-03 07:49:23,501 - INFO - problem_instance short name: blue_dimer
+2024-12-03 07:49:23,501 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,501 - INFO - task UUID: 9da97ef6-4bad-4c82-8576-9b8e539a7ba8...
+2024-12-03 07:49:23,501 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,501 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,501 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,502 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,503 - INFO - number of orbitals:  18
+2024-12-03 07:49:23,503 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,503 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,503 - INFO - moving on ...
+2024-12-03 07:49:23,503 - INFO - task UUID: f20db1b1-86e3-4ddf-96ff-a6d37f331935...
+2024-12-03 07:49:23,503 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,503 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,503 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,504 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,505 - INFO - number of orbitals:  22
+2024-12-03 07:49:23,505 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,505 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,505 - INFO - moving on ...
+2024-12-03 07:49:23,505 - INFO - task UUID: 742be33c-0982-4b06-b324-1d86242e28d9...
+2024-12-03 07:49:23,505 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,505 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,505 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,506 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,507 - INFO - number of orbitals:  34
+2024-12-03 07:49:23,507 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,507 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,507 - INFO - moving on ...
+2024-12-03 07:49:23,507 - INFO - task UUID: 3b49563d-948a-4ecb-84a0-d3c0c2c0d217...
+2024-12-03 07:49:23,507 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,507 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,507 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,508 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,509 - INFO - number of orbitals:  36
+2024-12-03 07:49:23,509 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,509 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,509 - INFO - moving on ...
+2024-12-03 07:49:23,509 - INFO - task UUID: 950da653-13ce-4cd7-95d8-5045ab03d4bc...
+2024-12-03 07:49:23,509 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,509 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,509 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,510 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,511 - INFO - number of orbitals:  18
+2024-12-03 07:49:23,511 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,511 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,511 - INFO - moving on ...
+2024-12-03 07:49:23,511 - INFO - task UUID: 13821f5c-78a6-485c-9006-a17a234cde9f...
+2024-12-03 07:49:23,511 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,511 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,511 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,512 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,513 - INFO - number of orbitals:  22
+2024-12-03 07:49:23,513 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,513 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,513 - INFO - moving on ...
+2024-12-03 07:49:23,513 - INFO - task UUID: 765594e5-44ac-41a2-89a7-f2ac03536379...
+2024-12-03 07:49:23,513 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,513 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,513 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,514 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,515 - INFO - number of orbitals:  34
+2024-12-03 07:49:23,515 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,515 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,515 - INFO - moving on ...
+2024-12-03 07:49:23,515 - INFO - task UUID: 858b9683-fc6c-4ebe-8c33-27f0d848f24f...
+2024-12-03 07:49:23,515 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,515 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,515 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,516 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,516 - INFO - number of orbitals:  36
+2024-12-03 07:49:23,516 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,517 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,517 - INFO - moving on ...
+2024-12-03 07:49:23,517 - INFO - task UUID: 1a013e9f-7eab-4a1b-b486-1d9e2d99e754...
+2024-12-03 07:49:23,517 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,517 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,517 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,518 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,518 - INFO - number of orbitals:  19
+2024-12-03 07:49:23,518 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,518 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,518 - INFO - moving on ...
+2024-12-03 07:49:23,519 - INFO - task UUID: 001a0d11-165a-49c5-a334-643023029f40...
+2024-12-03 07:49:23,519 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,519 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,519 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,520 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,520 - INFO - number of orbitals:  28
+2024-12-03 07:49:23,520 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,520 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,520 - INFO - moving on ...
+2024-12-03 07:49:23,520 - INFO - task UUID: 1c9508e3-b9fe-44f1-ae58-c6339ef43f47...
+2024-12-03 07:49:23,520 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,521 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,521 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,522 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,522 - INFO - number of orbitals:  34
+2024-12-03 07:49:23,522 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,522 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,522 - INFO - moving on ...
+2024-12-03 07:49:23,522 - INFO - task UUID: 6713517a-ab65-4381-aae1-0839dcd6c1a0...
+2024-12-03 07:49:23,522 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,522 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,523 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,523 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,524 - INFO - number of orbitals:  36
+2024-12-03 07:49:23,524 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,524 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,524 - INFO - moving on ...
+2024-12-03 07:49:23,524 - INFO - parsing ../problem_instances/problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json
+2024-12-03 07:49:23,524 - INFO - problem_instance UUID: 13c7144d-047e-4431-8d02-0b1d14c0526b
+2024-12-03 07:49:23,524 - INFO - problem_instance short name: si_h4_0
+2024-12-03 07:49:23,524 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,524 - INFO - task UUID: 2eaee11d-c1a0-4d2b-b29b-a38e658572f2...
+2024-12-03 07:49:23,525 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,526 - INFO - number of orbitals:  38
+2024-12-03 07:49:23,526 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,526 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,526 - INFO - moving on ...
+2024-12-03 07:49:23,526 - INFO - task UUID: 6ca72d49-425b-43f3-96e7-4067bacd0596...
+2024-12-03 07:49:23,527 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,527 - INFO - number of orbitals:  90
+2024-12-03 07:49:23,527 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,527 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,527 - INFO - moving on ...
+2024-12-03 07:49:23,527 - INFO - parsing ../problem_instances/problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json
+2024-12-03 07:49:23,527 - INFO - problem_instance UUID: 2e61ba35-b6b0-42b5-b3e8-d25bd83145ba
+2024-12-03 07:49:23,527 - INFO - problem_instance short name: p2_0
+2024-12-03 07:49:23,527 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,527 - INFO - task UUID: 084acde0-d1c7-4721-aa45-acb4832e0998...
+2024-12-03 07:49:23,528 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,528 - INFO - number of orbitals:  36
+2024-12-03 07:49:23,529 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,529 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,529 - INFO - moving on ...
+2024-12-03 07:49:23,529 - INFO - task UUID: e61df0de-0a97-4204-9fb9-3995c30d7999...
+2024-12-03 07:49:23,530 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,530 - INFO - number of orbitals:  118
+2024-12-03 07:49:23,530 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,530 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,530 - INFO - moving on ...
+2024-12-03 07:49:23,530 - INFO - task UUID: 23a06c81-be81-4f88-98ab-9e7030c909ef...
+2024-12-03 07:49:23,531 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,531 - INFO - number of orbitals:  68
+2024-12-03 07:49:23,531 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,531 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,531 - INFO - moving on ...
+2024-12-03 07:49:23,531 - INFO - parsing ../problem_instances/problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
+2024-12-03 07:49:23,531 - INFO - problem_instance UUID: cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8
+2024-12-03 07:49:23,531 - INFO - problem_instance short name: mn_mono
+2024-12-03 07:49:23,531 - INFO - contains 8 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,532 - INFO - task UUID: de3ea361-c2d3-4ab6-add4-ccd43cea6aa8...
+2024-12-03 07:49:23,532 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,532 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,532 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,533 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,533 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:23,533 - INFO - number of supporting files: 1
+2024-12-03 07:49:23,533 - INFO - supporting data file UUID: 68af0b80-3d27-4aba-84f9-bcdd30a9255b.
+2024-12-03 07:49:23,533 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz.
+2024-12-03 07:49:23,533 - INFO - assuming fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz is an FCIDUMP file.
+2024-12-03 07:49:23,537 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:23,538 - INFO - instance_data_object_uuid 68af0b80-3d27-4aba-84f9-bcdd30a9255b is already in the feature database.  Skipping it!
+2024-12-03 07:49:23,538 - INFO - task UUID: 6c39d3a7-c71a-4049-a8c7-3a3a4b61d8da...
+2024-12-03 07:49:23,538 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,538 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,538 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,539 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,539 - INFO - number of orbitals:  30
+2024-12-03 07:49:23,540 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,540 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,540 - INFO - moving on ...
+2024-12-03 07:49:23,540 - INFO - task UUID: 1ade03f3-06b1-4e95-b271-fea5a6343829...
+2024-12-03 07:49:23,540 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,540 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,540 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,541 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,542 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:23,542 - INFO - number of supporting files: 1
+2024-12-03 07:49:23,542 - INFO - supporting data file UUID: f738fcd6-7ddc-4d70-8ff9-4019e3718b04.
+2024-12-03 07:49:23,542 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz.
+2024-12-03 07:49:23,542 - INFO - assuming fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz is an FCIDUMP file.
+2024-12-03 07:49:23,546 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:23,546 - INFO - instance_data_object_uuid f738fcd6-7ddc-4d70-8ff9-4019e3718b04 is already in the feature database.  Skipping it!
+2024-12-03 07:49:23,546 - INFO - task UUID: ff0da1e2-2c76-4589-aefa-c13bb1a1ef8f...
+2024-12-03 07:49:23,546 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,547 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,547 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,548 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,548 - INFO - number of orbitals:  31
+2024-12-03 07:49:23,549 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,549 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,549 - INFO - moving on ...
+2024-12-03 07:49:23,549 - INFO - task UUID: a9c90f98-6557-44d2-9ca0-0c9122f4080c...
+2024-12-03 07:49:23,549 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,549 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,549 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,550 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,551 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:23,551 - INFO - number of supporting files: 1
+2024-12-03 07:49:23,551 - INFO - supporting data file UUID: 027490ba-34f9-4340-89ab-27fd110d2821.
+2024-12-03 07:49:23,551 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz.
+2024-12-03 07:49:23,551 - INFO - assuming fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz is an FCIDUMP file.
+2024-12-03 07:49:23,555 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:23,555 - INFO - instance_data_object_uuid 027490ba-34f9-4340-89ab-27fd110d2821 is already in the feature database.  Skipping it!
+2024-12-03 07:49:23,555 - INFO - task UUID: a16168e2-98cd-430d-a180-84f64b4d5e75...
+2024-12-03 07:49:23,555 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,555 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,555 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,556 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,557 - INFO - number of orbitals:  31
+2024-12-03 07:49:23,557 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,557 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,557 - INFO - moving on ...
+2024-12-03 07:49:23,557 - INFO - task UUID: 590c2f0b-964b-4d09-96ad-101a9be59cab...
+2024-12-03 07:49:23,557 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,557 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,557 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,558 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,559 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:23,559 - INFO - number of supporting files: 1
+2024-12-03 07:49:23,559 - INFO - supporting data file UUID: 72343006-774e-4192-b481-fa840ed25573.
+2024-12-03 07:49:23,559 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz.
+2024-12-03 07:49:23,559 - INFO - assuming fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz is an FCIDUMP file.
+2024-12-03 07:49:23,563 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:23,564 - INFO - instance_data_object_uuid 72343006-774e-4192-b481-fa840ed25573 is already in the feature database.  Skipping it!
+2024-12-03 07:49:23,564 - INFO - task UUID: 6e617348-d0b3-4b6d-9923-ea54ba5cf751...
+2024-12-03 07:49:23,564 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,564 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,564 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,565 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,566 - INFO - number of orbitals:  31
+2024-12-03 07:49:23,566 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,566 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,566 - INFO - moving on ...
+2024-12-03 07:49:23,566 - INFO - parsing ../problem_instances/problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json
+2024-12-03 07:49:23,566 - INFO - problem_instance UUID: 67f72316-2262-44fb-8c0a-e159e1cd0cf0
+2024-12-03 07:49:23,566 - INFO - problem_instance short name: Sc_0
+2024-12-03 07:49:23,566 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,566 - INFO - task UUID: fb87d637-aaab-4e8f-8898-4ecca8bd0fe0...
+2024-12-03 07:49:23,567 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,567 - INFO - number of orbitals:  54
+2024-12-03 07:49:23,567 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,567 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,568 - INFO - moving on ...
+2024-12-03 07:49:23,568 - INFO - task UUID: 96c6a0d7-8a1e-4189-a934-833b80ade346...
+2024-12-03 07:49:23,569 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,569 - INFO - number of orbitals:  135
+2024-12-03 07:49:23,569 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,569 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,569 - INFO - moving on ...
+2024-12-03 07:49:23,569 - INFO - task UUID: dc1da839-0ccc-434c-bf9c-a3874ffc3b1c...
+2024-12-03 07:49:23,570 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,570 - INFO - number of orbitals:  88
+2024-12-03 07:49:23,570 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,570 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,570 - INFO - moving on ...
+2024-12-03 07:49:23,570 - INFO - parsing ../problem_instances/problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json
+2024-12-03 07:49:23,570 - INFO - problem_instance UUID: 0ca102a7-dad4-4d42-8c73-9acfa45378d7
+2024-12-03 07:49:23,570 - INFO - problem_instance short name: c2_h2_0
+2024-12-03 07:49:23,570 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,571 - INFO - task UUID: 2761e36e-f001-42af-8086-f507b5643ec8...
+2024-12-03 07:49:23,572 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,572 - INFO - number of orbitals:  38
+2024-12-03 07:49:23,572 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,572 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,572 - INFO - moving on ...
+2024-12-03 07:49:23,572 - INFO - task UUID: b1352b0c-aa96-4f58-a0e2-356d3c43c8a1...
+2024-12-03 07:49:23,573 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,573 - INFO - number of orbitals:  88
+2024-12-03 07:49:23,573 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 07:49:23,573 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,573 - INFO - moving on ...
+2024-12-03 07:49:23,573 - INFO - parsing ../problem_instances/problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json
+2024-12-03 07:49:23,573 - INFO - problem_instance UUID: 5524b5e5-adba-4322-9808-69e75e4335b2
+2024-12-03 07:49:23,573 - INFO - problem_instance short name: h3_c_o_h_0
+2024-12-03 07:49:23,574 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,574 - INFO - task UUID: fc3586af-0290-4a4a-81e1-422a1d331a09...
+2024-12-03 07:49:23,575 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,575 - INFO - number of orbitals:  48
+2024-12-03 07:49:23,575 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,575 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,575 - INFO - moving on ...
+2024-12-03 07:49:23,575 - INFO - task UUID: 7ecc9a42-2b18-4179-81ec-583598fa579b...
+2024-12-03 07:49:23,576 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,576 - INFO - number of orbitals:  116
+2024-12-03 07:49:23,576 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,576 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,576 - INFO - moving on ...
+2024-12-03 07:49:23,576 - INFO - parsing ../problem_instances/problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json
+2024-12-03 07:49:23,576 - INFO - problem_instance UUID: 05abb33d-ecea-406f-8832-31a814b26dfd
+2024-12-03 07:49:23,576 - INFO - problem_instance short name: Fe_0
+2024-12-03 07:49:23,576 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,576 - INFO - task UUID: 5b8f4746-a08b-4ec5-92e2-ce55cc2fdb75...
+2024-12-03 07:49:23,577 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,577 - INFO - number of orbitals:  54
+2024-12-03 07:49:23,578 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,578 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,578 - INFO - moving on ...
+2024-12-03 07:49:23,578 - INFO - task UUID: c63f5f9b-ee73-4887-949b-dd1e74c31874...
+2024-12-03 07:49:23,579 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,579 - INFO - number of orbitals:  88
+2024-12-03 07:49:23,579 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,579 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,579 - INFO - moving on ...
+2024-12-03 07:49:23,579 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
+2024-12-03 07:49:23,579 - INFO - problem_instance UUID: b57eb979-5c09-4974-97b4-5862e109a1ae
+2024-12-03 07:49:23,579 - INFO - problem_instance short name: planted_solution_0008
+2024-12-03 07:49:23,579 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,579 - INFO - task UUID: af56de36-35aa-44b9-8eb7-b9c1e8f7d0f3...
+2024-12-03 07:49:23,580 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,580 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:23,581 - INFO - number of supporting files: 1
+2024-12-03 07:49:23,581 - INFO - supporting data file UUID: 44060124-8f2d-4a91-80a9-5a29f0f4f716.
+2024-12-03 07:49:23,581 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz.
+2024-12-03 07:49:23,581 - INFO - assuming fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz is an FCIDUMP file.
+2024-12-03 07:49:23,585 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:23,585 - INFO - instance_data_object_uuid 44060124-8f2d-4a91-80a9-5a29f0f4f716 is already in the feature database.  Skipping it!
+2024-12-03 07:49:23,585 - INFO - parsing ../problem_instances/problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json
+2024-12-03 07:49:23,585 - INFO - problem_instance UUID: 8846a90e-96cb-4bc3-ad06-5388212f728e
+2024-12-03 07:49:23,585 - INFO - problem_instance short name: h_c_n_0
+2024-12-03 07:49:23,585 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,585 - INFO - task UUID: 94db0c2c-89f6-4c3d-b886-a3a6a2bdad1d...
+2024-12-03 07:49:23,586 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,587 - INFO - number of orbitals:  33
+2024-12-03 07:49:23,587 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,587 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,587 - INFO - moving on ...
+2024-12-03 07:49:23,587 - INFO - task UUID: c5ef4702-fc8d-4168-b594-8d5872fdb523...
+2024-12-03 07:49:23,588 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,588 - INFO - number of orbitals:  74
+2024-12-03 07:49:23,588 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,588 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,588 - INFO - moving on ...
+2024-12-03 07:49:23,588 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
+2024-12-03 07:49:23,588 - INFO - problem_instance UUID: 00043d56-ed63-4266-907c-99c95c51b9db
+2024-12-03 07:49:23,588 - INFO - problem_instance short name: planted_solution_0002
+2024-12-03 07:49:23,588 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,588 - INFO - task UUID: 0deae366-42de-4081-914d-db85c6b47168...
+2024-12-03 07:49:23,589 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,590 - INFO - number of orbitals:  69
+2024-12-03 07:49:23,590 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,590 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,590 - INFO - moving on ...
+2024-12-03 07:49:23,590 - INFO - parsing ../problem_instances/problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json
+2024-12-03 07:49:23,590 - INFO - problem_instance UUID: 2e61ba35-b6b0-42b5-b3e8-d25bd83145ba
+2024-12-03 07:49:23,590 - INFO - problem_instance short name: p2_0
+2024-12-03 07:49:23,590 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,590 - INFO - task UUID: 084acde0-d1c7-4721-aa45-acb4832e0998...
+2024-12-03 07:49:23,591 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,591 - INFO - number of orbitals:  36
+2024-12-03 07:49:23,591 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,591 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,592 - INFO - moving on ...
+2024-12-03 07:49:23,592 - INFO - task UUID: e61df0de-0a97-4204-9fb9-3995c30d7999...
+2024-12-03 07:49:23,593 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,593 - INFO - number of orbitals:  118
+2024-12-03 07:49:23,593 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,593 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,593 - INFO - moving on ...
+2024-12-03 07:49:23,593 - INFO - task UUID: 23a06c81-be81-4f88-98ab-9e7030c909ef...
+2024-12-03 07:49:23,594 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,594 - INFO - number of orbitals:  68
+2024-12-03 07:49:23,594 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,594 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,594 - INFO - moving on ...
+2024-12-03 07:49:23,594 - INFO - parsing ../problem_instances/problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json
+2024-12-03 07:49:23,594 - INFO - problem_instance UUID: 9bd9cde6-6daa-441a-984e-ae1c1c051e91
+2024-12-03 07:49:23,595 - INFO - problem_instance short name: n2_0
+2024-12-03 07:49:23,595 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,595 - INFO - task UUID: b9c35349-927d-47d5-8e0c-e054bbf4e4e0...
+2024-12-03 07:49:23,596 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,596 - INFO - number of orbitals:  28
+2024-12-03 07:49:23,596 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,596 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,596 - INFO - moving on ...
+2024-12-03 07:49:23,596 - INFO - task UUID: 9eed79e4-b195-4474-b280-fe9166a7a241...
+2024-12-03 07:49:23,597 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,597 - INFO - number of orbitals:  110
+2024-12-03 07:49:23,597 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,597 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,597 - INFO - moving on ...
+2024-12-03 07:49:23,597 - INFO - task UUID: 666185aa-b65d-4f73-8846-ae9693388d9d...
+2024-12-03 07:49:23,598 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,598 - INFO - number of orbitals:  60
+2024-12-03 07:49:23,598 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,599 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,599 - INFO - moving on ...
+2024-12-03 07:49:23,599 - INFO - parsing ../problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json
+2024-12-03 07:49:23,599 - INFO - problem_instance UUID: 7ca1486c-06a5-47c1-b8ab-eab491ffc68b
+2024-12-03 07:49:23,599 - INFO - problem_instance short name: c_h2_singlet_0
+2024-12-03 07:49:23,599 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,599 - INFO - task UUID: 5f0ac7ac-1dcc-46a6-bfa0-6e76c73a0bdd...
+2024-12-03 07:49:23,600 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,600 - INFO - number of orbitals:  24
+2024-12-03 07:49:23,600 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,600 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,600 - INFO - moving on ...
+2024-12-03 07:49:23,600 - INFO - task UUID: 6a16e45d-545d-4827-9617-3c83fb323a97...
+2024-12-03 07:49:23,601 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,601 - INFO - number of orbitals:  115
+2024-12-03 07:49:23,601 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,601 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,601 - INFO - moving on ...
+2024-12-03 07:49:23,601 - INFO - task UUID: 8fa0ddcf-9b98-4144-8250-522f38c28b02...
+2024-12-03 07:49:23,602 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,603 - INFO - number of orbitals:  58
+2024-12-03 07:49:23,603 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,603 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,603 - INFO - moving on ...
+2024-12-03 07:49:23,603 - INFO - parsing ../problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
+2024-12-03 07:49:23,603 - INFO - problem_instance UUID: dc8bdc56-5ebd-4996-6b81-81b1a06d8c76
+2024-12-03 07:49:23,603 - INFO - problem_instance short name: blue_dimer
+2024-12-03 07:49:23,603 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,603 - INFO - task UUID: 9da97ef6-4bad-4c82-8576-9b8e539a7ba8...
+2024-12-03 07:49:23,603 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,603 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,603 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,604 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,605 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:23,605 - INFO - number of supporting files: 1
+2024-12-03 07:49:23,605 - INFO - supporting data file UUID: 46967cfc-d867-40e8-bef0-9655c46cef29.
+2024-12-03 07:49:23,605 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz.
+2024-12-03 07:49:23,605 - INFO - assuming fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz is an FCIDUMP file.
+2024-12-03 07:49:23,609 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:23,609 - INFO - instance_data_object_uuid 46967cfc-d867-40e8-bef0-9655c46cef29 is already in the feature database.  Skipping it!
+2024-12-03 07:49:23,609 - INFO - task UUID: f20db1b1-86e3-4ddf-96ff-a6d37f331935...
+2024-12-03 07:49:23,609 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,609 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,609 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,611 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,611 - INFO - number of orbitals:  22
+2024-12-03 07:49:23,611 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,611 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,611 - INFO - moving on ...
+2024-12-03 07:49:23,611 - INFO - task UUID: 742be33c-0982-4b06-b324-1d86242e28d9...
+2024-12-03 07:49:23,611 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,611 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,612 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,613 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,613 - INFO - number of orbitals:  34
+2024-12-03 07:49:23,613 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,613 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,613 - INFO - moving on ...
+2024-12-03 07:49:23,613 - INFO - task UUID: 3b49563d-948a-4ecb-84a0-d3c0c2c0d217...
+2024-12-03 07:49:23,613 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,613 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,613 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,614 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,615 - INFO - number of orbitals:  36
+2024-12-03 07:49:23,615 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,615 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,615 - INFO - moving on ...
+2024-12-03 07:49:23,615 - INFO - task UUID: 950da653-13ce-4cd7-95d8-5045ab03d4bc...
+2024-12-03 07:49:23,615 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,615 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,615 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,616 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,617 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:23,617 - INFO - number of supporting files: 1
+2024-12-03 07:49:23,617 - INFO - supporting data file UUID: a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.
+2024-12-03 07:49:23,617 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz.
+2024-12-03 07:49:23,617 - INFO - assuming fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz is an FCIDUMP file.
+2024-12-03 07:49:23,621 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:23,621 - INFO - instance_data_object_uuid a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae is already in the feature database.  Skipping it!
+2024-12-03 07:49:23,621 - INFO - task UUID: 13821f5c-78a6-485c-9006-a17a234cde9f...
+2024-12-03 07:49:23,621 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,621 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,621 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,622 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,623 - INFO - number of orbitals:  22
+2024-12-03 07:49:23,623 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,623 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,623 - INFO - moving on ...
+2024-12-03 07:49:23,623 - INFO - task UUID: 765594e5-44ac-41a2-89a7-f2ac03536379...
+2024-12-03 07:49:23,623 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,623 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,623 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,624 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,625 - INFO - number of orbitals:  34
+2024-12-03 07:49:23,625 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,625 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,625 - INFO - moving on ...
+2024-12-03 07:49:23,625 - INFO - task UUID: 858b9683-fc6c-4ebe-8c33-27f0d848f24f...
+2024-12-03 07:49:23,625 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,625 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,625 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,626 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,627 - INFO - number of orbitals:  36
+2024-12-03 07:49:23,627 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,627 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,627 - INFO - moving on ...
+2024-12-03 07:49:23,627 - INFO - task UUID: 1a013e9f-7eab-4a1b-b486-1d9e2d99e754...
+2024-12-03 07:49:23,627 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,627 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,627 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,628 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,629 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:23,629 - INFO - number of supporting files: 1
+2024-12-03 07:49:23,629 - INFO - supporting data file UUID: 6bf3207c-664b-4ed3-8e74-82b42e277234.
+2024-12-03 07:49:23,629 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz.
+2024-12-03 07:49:23,629 - INFO - assuming fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz is an FCIDUMP file.
+2024-12-03 07:49:23,633 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:23,633 - INFO - instance_data_object_uuid 6bf3207c-664b-4ed3-8e74-82b42e277234 is already in the feature database.  Skipping it!
+2024-12-03 07:49:23,633 - INFO - task UUID: 001a0d11-165a-49c5-a334-643023029f40...
+2024-12-03 07:49:23,633 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,633 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,633 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,634 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,635 - INFO - number of orbitals:  28
+2024-12-03 07:49:23,635 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,635 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,635 - INFO - moving on ...
+2024-12-03 07:49:23,635 - INFO - task UUID: 1c9508e3-b9fe-44f1-ae58-c6339ef43f47...
+2024-12-03 07:49:23,635 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,635 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,635 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,636 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,637 - INFO - number of orbitals:  34
+2024-12-03 07:49:23,637 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,637 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,637 - INFO - moving on ...
+2024-12-03 07:49:23,637 - INFO - task UUID: 6713517a-ab65-4381-aae1-0839dcd6c1a0...
+2024-12-03 07:49:23,637 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,637 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,637 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,638 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,639 - INFO - number of orbitals:  36
+2024-12-03 07:49:23,639 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,639 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,639 - INFO - moving on ...
+2024-12-03 07:49:23,639 - INFO - parsing ../problem_instances/problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json
+2024-12-03 07:49:23,639 - INFO - problem_instance UUID: 9fbd9b4c-5ea9-4095-af7b-7d4491399e42
+2024-12-03 07:49:23,639 - INFO - problem_instance short name: c2_h4_0
+2024-12-03 07:49:23,639 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,639 - INFO - task UUID: 26423f2e-e3e1-4bbb-b2ff-52bdae87d65b...
+2024-12-03 07:49:23,640 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,640 - INFO - number of orbitals:  48
+2024-12-03 07:49:23,640 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,641 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,641 - INFO - moving on ...
+2024-12-03 07:49:23,641 - INFO - task UUID: 9757b7c2-d420-4ebb-8da7-38238951a5ca...
+2024-12-03 07:49:23,642 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,642 - INFO - number of orbitals:  116
+2024-12-03 07:49:23,642 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,642 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,642 - INFO - moving on ...
+2024-12-03 07:49:23,642 - INFO - parsing ../problem_instances/problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json
+2024-12-03 07:49:23,642 - INFO - problem_instance UUID: 3301a356-21a9-472b-8021-f02f4d2c9eec
+2024-12-03 07:49:23,642 - INFO - problem_instance short name: li2_0
+2024-12-03 07:49:23,642 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,642 - INFO - task UUID: e7d3b8bd-ff6c-44f6-8a9e-b9b75396cee0...
+2024-12-03 07:49:23,643 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,643 - INFO - number of orbitals:  28
+2024-12-03 07:49:23,643 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,643 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,644 - INFO - moving on ...
+2024-12-03 07:49:23,644 - INFO - task UUID: aaa24a30-ade6-44a6-b6aa-51bf54c31eef...
+2024-12-03 07:49:23,644 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,645 - INFO - number of orbitals:  110
+2024-12-03 07:49:23,645 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,645 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,645 - INFO - moving on ...
+2024-12-03 07:49:23,645 - INFO - task UUID: 410cd417-988a-4f7f-99ad-93dda7eacdcb...
+2024-12-03 07:49:23,646 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,646 - INFO - number of orbitals:  60
+2024-12-03 07:49:23,646 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,646 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,646 - INFO - moving on ...
+2024-12-03 07:49:23,646 - INFO - parsing ../problem_instances/problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json
+2024-12-03 07:49:23,646 - INFO - problem_instance UUID: 11c8be98-d9c9-40ea-8d88-ea8c555028f6
+2024-12-03 07:49:23,646 - INFO - problem_instance short name: Mn_1
+2024-12-03 07:49:23,646 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,646 - INFO - task UUID: 9d82f7d4-165d-4499-8add-361a770d1d44...
+2024-12-03 07:49:23,647 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,648 - INFO - number of orbitals:  54
+2024-12-03 07:49:23,648 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,648 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,648 - INFO - moving on ...
+2024-12-03 07:49:23,648 - INFO - task UUID: 29eecba9-3d4d-4672-8b19-475f53b2f1be...
+2024-12-03 07:49:23,649 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,649 - INFO - number of orbitals:  88
+2024-12-03 07:49:23,649 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,649 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,649 - INFO - moving on ...
+2024-12-03 07:49:23,649 - INFO - parsing ../problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json
+2024-12-03 07:49:23,649 - INFO - problem_instance UUID: 19cada59-64cc-466c-8809-782a4f574dcc
+2024-12-03 07:49:23,649 - INFO - problem_instance short name: be_0
+2024-12-03 07:49:23,649 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,649 - INFO - task UUID: 3fb92ecd-bcbc-43dd-9f29-aa56ea646b75...
+2024-12-03 07:49:23,651 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,651 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:23,651 - INFO - number of supporting files: 2
+2024-12-03 07:49:23,651 - INFO - supporting data file UUID: cc2b3628-dc13-4a95-8765-37211a995068.
+2024-12-03 07:49:23,651 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz.
+2024-12-03 07:49:23,651 - INFO - assuming fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz is an FCIDUMP file.
+2024-12-03 07:49:23,656 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:23,656 - INFO - instance_data_object_uuid cc2b3628-dc13-4a95-8765-37211a995068 is already in the feature database.  Skipping it!
+2024-12-03 07:49:23,656 - INFO - supporting data file UUID: 79b642b0-4c36-4be3-813f-815ff5d4b99b.
+2024-12-03 07:49:23,656 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk.
+2024-12-03 07:49:23,656 - INFO - assuming be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 07:49:23,656 - INFO - task UUID: afdc2f74-eb52-41ae-b72a-30e5a4c07013...
+2024-12-03 07:49:23,657 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,658 - INFO - number of orbitals:  55
+2024-12-03 07:49:23,658 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,658 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,658 - INFO - moving on ...
+2024-12-03 07:49:23,658 - INFO - task UUID: 543e2ed4-a12d-495b-a246-1e4d905ad4a3...
+2024-12-03 07:49:23,659 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,659 - INFO - number of orbitals:  30
+2024-12-03 07:49:23,659 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,659 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,659 - INFO - moving on ...
+2024-12-03 07:49:23,659 - INFO - parsing ../problem_instances/problem_instance.ru_macho.b78a10f2-ce8a-43c0-69ec-4cf666d8e85c.json
+2024-12-03 07:49:23,659 - INFO - problem_instance UUID: b78a10f2-ce8a-43c0-69ec-4cf666d8e85c
+2024-12-03 07:49:23,659 - INFO - problem_instance short name: ru_macho
+2024-12-03 07:49:23,659 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,660 - INFO - task UUID: 4357d5bb-ed2b-466a-947b-e868afb81d3d...
+2024-12-03 07:49:23,660 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,660 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,660 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,661 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,661 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:23,661 - INFO - number of supporting files: 1
+2024-12-03 07:49:23,662 - INFO - supporting data file UUID: 1dc29784-ab7f-45a1-9821-31fea4363d74.
+2024-12-03 07:49:23,662 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz.
+2024-12-03 07:49:23,662 - INFO - assuming fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz is an FCIDUMP file.
+2024-12-03 07:49:23,665 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:23,666 - INFO - instance_data_object_uuid 1dc29784-ab7f-45a1-9821-31fea4363d74 is already in the feature database.  Skipping it!
+2024-12-03 07:49:23,666 - INFO - task UUID: b164af91-a758-445c-8e78-610ffd2ad795...
+2024-12-03 07:49:23,666 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,666 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,666 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,667 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,668 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:23,668 - INFO - number of supporting files: 1
+2024-12-03 07:49:23,668 - INFO - supporting data file UUID: 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.
+2024-12-03 07:49:23,668 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz.
+2024-12-03 07:49:23,668 - INFO - assuming fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz is an FCIDUMP file.
+2024-12-03 07:49:23,672 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:23,672 - INFO - instance_data_object_uuid 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2 is already in the feature database.  Skipping it!
+2024-12-03 07:49:23,672 - INFO - task UUID: 28bd4997-c04c-4914-9984-0101713041fe...
+2024-12-03 07:49:23,672 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,672 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,672 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,673 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,674 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:23,674 - INFO - number of supporting files: 1
+2024-12-03 07:49:23,674 - INFO - supporting data file UUID: 587f69a8-4295-4d6d-811e-0eacfbc5f6dd.
+2024-12-03 07:49:23,674 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz.
+2024-12-03 07:49:23,674 - INFO - assuming fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz is an FCIDUMP file.
+2024-12-03 07:49:23,678 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:23,678 - INFO - instance_data_object_uuid 587f69a8-4295-4d6d-811e-0eacfbc5f6dd is already in the feature database.  Skipping it!
+2024-12-03 07:49:23,678 - INFO - task UUID: dcf2b441-b297-4a89-ae18-5778ec2d674d...
+2024-12-03 07:49:23,678 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,678 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,679 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,680 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,680 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:23,680 - INFO - number of supporting files: 1
+2024-12-03 07:49:23,680 - INFO - supporting data file UUID: 46aea10c-d57f-4133-9837-3c57d474d9a2.
+2024-12-03 07:49:23,680 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz.
+2024-12-03 07:49:23,680 - INFO - assuming fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz is an FCIDUMP file.
+2024-12-03 07:49:23,684 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:23,684 - INFO - instance_data_object_uuid 46aea10c-d57f-4133-9837-3c57d474d9a2 is already in the feature database.  Skipping it!
+2024-12-03 07:49:23,684 - INFO - task UUID: 6346b7fe-a4a5-4b10-a79b-706d4339923e...
+2024-12-03 07:49:23,685 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,685 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,685 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,686 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,686 - INFO - number of orbitals:  33
+2024-12-03 07:49:23,686 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,686 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,687 - INFO - moving on ...
+2024-12-03 07:49:23,687 - INFO - task UUID: 68db6781-dd54-43c4-b667-7b754c4d5cdb...
+2024-12-03 07:49:23,687 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,687 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,687 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,688 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,688 - INFO - number of orbitals:  23
+2024-12-03 07:49:23,688 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,688 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,689 - INFO - moving on ...
+2024-12-03 07:49:23,689 - INFO - task UUID: d3ecd428-ee03-4d8b-aa14-af4d935781ed...
+2024-12-03 07:49:23,689 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,689 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,689 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,690 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,690 - INFO - number of orbitals:  45
+2024-12-03 07:49:23,690 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,690 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,690 - INFO - moving on ...
+2024-12-03 07:49:23,691 - INFO - task UUID: 89253c8f-0f01-4046-a138-1bada22f0a6a...
+2024-12-03 07:49:23,691 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,691 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,691 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,692 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,692 - INFO - number of orbitals:  21
+2024-12-03 07:49:23,692 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,692 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,692 - INFO - moving on ...
+2024-12-03 07:49:23,692 - INFO - task UUID: 842d2152-2f91-4dce-b088-7ed26afb2381...
+2024-12-03 07:49:23,693 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,693 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,693 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,694 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,694 - INFO - number of orbitals:  42
+2024-12-03 07:49:23,694 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,694 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,694 - INFO - moving on ...
+2024-12-03 07:49:23,694 - INFO - parsing ../problem_instances/problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json
+2024-12-03 07:49:23,694 - INFO - problem_instance UUID: e0f6ed02-6502-454b-bf2c-e7994e0510f4
+2024-12-03 07:49:23,695 - INFO - problem_instance short name: c_h4_0
+2024-12-03 07:49:23,695 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,695 - INFO - task UUID: 443371ce-c80d-450d-b281-ac1c4d5ecc4d...
+2024-12-03 07:49:23,696 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,696 - INFO - number of orbitals:  34
+2024-12-03 07:49:23,696 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,696 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,696 - INFO - moving on ...
+2024-12-03 07:49:23,696 - INFO - task UUID: f936469c-1d1e-4295-a006-84a778c1714c...
+2024-12-03 07:49:23,697 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,697 - INFO - number of orbitals:  86
+2024-12-03 07:49:23,697 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,697 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,697 - INFO - moving on ...
+2024-12-03 07:49:23,697 - INFO - parsing ../problem_instances/problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
+2024-12-03 07:49:23,697 - INFO - problem_instance UUID: 90d4e4fc-1216-4846-b45f-198c0530e29b
+2024-12-03 07:49:23,697 - INFO - problem_instance short name: mo2_n2
+2024-12-03 07:49:23,698 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,698 - INFO - task UUID: e3a07092-d1e5-4867-a4d7-d0258f9df6db...
+2024-12-03 07:49:23,698 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,698 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,698 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,699 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,699 - INFO - number of orbitals:  69
+2024-12-03 07:49:23,699 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,699 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,699 - INFO - moving on ...
+2024-12-03 07:49:23,699 - INFO - task UUID: 138733f0-08f5-4077-b848-813c8ec53c79...
+2024-12-03 07:49:23,699 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,700 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,700 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,701 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,701 - INFO - number of orbitals:  70
+2024-12-03 07:49:23,701 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,701 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,701 - INFO - moving on ...
+2024-12-03 07:49:23,701 - INFO - task UUID: 79b74ad4-afa8-458f-87a3-a5ec339056c6...
+2024-12-03 07:49:23,701 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,702 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,702 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,703 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,703 - INFO - number of orbitals:  69
+2024-12-03 07:49:23,703 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,703 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,703 - INFO - moving on ...
+2024-12-03 07:49:23,703 - INFO - parsing ../problem_instances/problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json
+2024-12-03 07:49:23,703 - INFO - problem_instance UUID: e48e7467-1fcd-478b-a599-f4ce881c57b9
+2024-12-03 07:49:23,704 - INFO - problem_instance short name: li_f_0
+2024-12-03 07:49:23,704 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,704 - INFO - task UUID: 80043b93-039c-4d5a-abcb-84b8f25f7abb...
+2024-12-03 07:49:23,705 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,705 - INFO - number of orbitals:  28
+2024-12-03 07:49:23,705 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,705 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,705 - INFO - moving on ...
+2024-12-03 07:49:23,705 - INFO - task UUID: 0485949f-722c-49ee-a748-eec54801f021...
+2024-12-03 07:49:23,706 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,706 - INFO - number of orbitals:  110
+2024-12-03 07:49:23,706 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,706 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,706 - INFO - moving on ...
+2024-12-03 07:49:23,706 - INFO - task UUID: b80345ff-5df9-4fb3-86ab-0a25188b296d...
+2024-12-03 07:49:23,707 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,708 - INFO - number of orbitals:  60
+2024-12-03 07:49:23,708 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,708 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,708 - INFO - moving on ...
+2024-12-03 07:49:23,708 - INFO - parsing ../problem_instances/problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
+2024-12-03 07:49:23,708 - INFO - problem_instance UUID: cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8
+2024-12-03 07:49:23,708 - INFO - problem_instance short name: mn_mono
+2024-12-03 07:49:23,708 - INFO - contains 8 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,708 - INFO - task UUID: de3ea361-c2d3-4ab6-add4-ccd43cea6aa8...
+2024-12-03 07:49:23,708 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,708 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,708 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,709 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,710 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:23,710 - INFO - number of supporting files: 1
+2024-12-03 07:49:23,710 - INFO - supporting data file UUID: 68af0b80-3d27-4aba-84f9-bcdd30a9255b.
+2024-12-03 07:49:23,710 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz.
+2024-12-03 07:49:23,710 - INFO - assuming fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz is an FCIDUMP file.
+2024-12-03 07:49:23,714 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:23,714 - INFO - instance_data_object_uuid 68af0b80-3d27-4aba-84f9-bcdd30a9255b is already in the feature database.  Skipping it!
+2024-12-03 07:49:23,714 - INFO - task UUID: 6c39d3a7-c71a-4049-a8c7-3a3a4b61d8da...
+2024-12-03 07:49:23,714 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,714 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,714 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,715 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,716 - INFO - number of orbitals:  30
+2024-12-03 07:49:23,716 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,716 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,716 - INFO - moving on ...
+2024-12-03 07:49:23,716 - INFO - task UUID: 1ade03f3-06b1-4e95-b271-fea5a6343829...
+2024-12-03 07:49:23,716 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,716 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,716 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,717 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,718 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:23,718 - INFO - number of supporting files: 1
+2024-12-03 07:49:23,718 - INFO - supporting data file UUID: f738fcd6-7ddc-4d70-8ff9-4019e3718b04.
+2024-12-03 07:49:23,718 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz.
+2024-12-03 07:49:23,718 - INFO - assuming fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz is an FCIDUMP file.
+2024-12-03 07:49:23,722 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:23,723 - INFO - instance_data_object_uuid f738fcd6-7ddc-4d70-8ff9-4019e3718b04 is already in the feature database.  Skipping it!
+2024-12-03 07:49:23,723 - INFO - task UUID: ff0da1e2-2c76-4589-aefa-c13bb1a1ef8f...
+2024-12-03 07:49:23,723 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,723 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,723 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,724 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,725 - INFO - number of orbitals:  31
+2024-12-03 07:49:23,725 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,725 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,725 - INFO - moving on ...
+2024-12-03 07:49:23,725 - INFO - task UUID: a9c90f98-6557-44d2-9ca0-0c9122f4080c...
+2024-12-03 07:49:23,725 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,725 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,725 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,726 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,727 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:23,727 - INFO - number of supporting files: 1
+2024-12-03 07:49:23,727 - INFO - supporting data file UUID: 027490ba-34f9-4340-89ab-27fd110d2821.
+2024-12-03 07:49:23,727 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz.
+2024-12-03 07:49:23,727 - INFO - assuming fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz is an FCIDUMP file.
+2024-12-03 07:49:23,731 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:23,731 - INFO - instance_data_object_uuid 027490ba-34f9-4340-89ab-27fd110d2821 is already in the feature database.  Skipping it!
+2024-12-03 07:49:23,731 - INFO - task UUID: a16168e2-98cd-430d-a180-84f64b4d5e75...
+2024-12-03 07:49:23,731 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,731 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,731 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,732 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,733 - INFO - number of orbitals:  31
+2024-12-03 07:49:23,733 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,733 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,733 - INFO - moving on ...
+2024-12-03 07:49:23,733 - INFO - task UUID: 590c2f0b-964b-4d09-96ad-101a9be59cab...
+2024-12-03 07:49:23,733 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,733 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,733 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,734 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,735 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:23,735 - INFO - number of supporting files: 1
+2024-12-03 07:49:23,735 - INFO - supporting data file UUID: 72343006-774e-4192-b481-fa840ed25573.
+2024-12-03 07:49:23,735 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz.
+2024-12-03 07:49:23,735 - INFO - assuming fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz is an FCIDUMP file.
+2024-12-03 07:49:23,739 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:23,739 - INFO - instance_data_object_uuid 72343006-774e-4192-b481-fa840ed25573 is already in the feature database.  Skipping it!
+2024-12-03 07:49:23,739 - INFO - task UUID: 6e617348-d0b3-4b6d-9923-ea54ba5cf751...
+2024-12-03 07:49:23,739 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,739 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,739 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,740 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,741 - INFO - number of orbitals:  31
+2024-12-03 07:49:23,741 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,741 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,741 - INFO - moving on ...
+2024-12-03 07:49:23,741 - INFO - parsing ../problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json
+2024-12-03 07:49:23,741 - INFO - problem_instance UUID: 3f141f05-532b-478d-b38a-2ae07baadc88
+2024-12-03 07:49:23,741 - INFO - problem_instance short name: na_cl_0
+2024-12-03 07:49:23,741 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,741 - INFO - task UUID: da831b60-89ce-4c01-96f9-c9f8a4512aab...
+2024-12-03 07:49:23,742 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,743 - INFO - number of orbitals:  36
+2024-12-03 07:49:23,743 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,743 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,743 - INFO - moving on ...
+2024-12-03 07:49:23,743 - INFO - task UUID: a2f9649f-0f47-4a5d-a6a7-b0bebc848797...
+2024-12-03 07:49:23,744 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,744 - INFO - number of orbitals:  118
+2024-12-03 07:49:23,744 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,744 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,744 - INFO - moving on ...
+2024-12-03 07:49:23,744 - INFO - task UUID: 01ec60f7-d38a-4c33-a498-659a388e10ee...
+2024-12-03 07:49:23,745 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,745 - INFO - number of orbitals:  68
+2024-12-03 07:49:23,745 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,745 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,745 - INFO - moving on ...
+2024-12-03 07:49:23,745 - INFO - parsing ../problem_instances/problem_instance.ozone.9560107e-f1ad-4480-aa51-ef03edda6e19.json
+2024-12-03 07:49:23,746 - INFO - problem_instance UUID: 9560107e-f1ad-4480-aa51-ef03edda6e19
+2024-12-03 07:49:23,746 - INFO - problem_instance short name: ozone
+2024-12-03 07:49:23,746 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,746 - INFO - task UUID: 881f5275-83eb-470c-80fe-eebb7ced30e9...
+2024-12-03 07:49:23,746 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,746 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,746 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,747 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,747 - INFO - number of orbitals:  42
+2024-12-03 07:49:23,748 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,748 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,748 - INFO - moving on ...
+2024-12-03 07:49:23,748 - INFO - task UUID: e0de65ed-e45e-46e0-a57b-c6ad4efbdafe...
+2024-12-03 07:49:23,748 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,748 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,748 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,749 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,749 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:23,749 - INFO - number of supporting files: 1
+2024-12-03 07:49:23,750 - INFO - supporting data file UUID: 598f7475-c056-4a46-8d20-5159c73e5d02.
+2024-12-03 07:49:23,750 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz.
+2024-12-03 07:49:23,750 - INFO - assuming FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz is an FCIDUMP file.
+2024-12-03 07:49:23,753 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:23,754 - INFO - instance_data_object_uuid 598f7475-c056-4a46-8d20-5159c73e5d02 is already in the feature database.  Skipping it!
+2024-12-03 07:49:23,754 - INFO - task UUID: 6918e02b-1e04-40bf-a800-1c9ed100d261...
+2024-12-03 07:49:23,754 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,754 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,754 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,755 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,756 - INFO - number of orbitals:  90
+2024-12-03 07:49:23,756 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,756 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,756 - INFO - moving on ...
+2024-12-03 07:49:23,756 - INFO - task UUID: a2ad41b8-37bb-44e1-be3e-df1052952e9c...
+2024-12-03 07:49:23,756 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,756 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,756 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,757 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,757 - INFO - number of orbitals:  42
+2024-12-03 07:49:23,757 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,757 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,757 - INFO - moving on ...
+2024-12-03 07:49:23,757 - INFO - task UUID: b4968ccd-6711-4173-8f80-f16094b3e0cd...
+2024-12-03 07:49:23,758 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,758 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,758 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,759 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,759 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:23,759 - INFO - number of supporting files: 1
+2024-12-03 07:49:23,759 - INFO - supporting data file UUID: 93698b08-3188-4961-b551-50ac2c1e62b3.
+2024-12-03 07:49:23,759 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz.
+2024-12-03 07:49:23,759 - INFO - assuming FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz is an FCIDUMP file.
+2024-12-03 07:49:23,763 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:23,763 - INFO - instance_data_object_uuid 93698b08-3188-4961-b551-50ac2c1e62b3 is already in the feature database.  Skipping it!
+2024-12-03 07:49:23,763 - INFO - task UUID: ee2925f1-a302-4c21-b33c-5cb30b10270f...
+2024-12-03 07:49:23,763 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,763 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,763 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,764 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,765 - INFO - number of orbitals:  90
+2024-12-03 07:49:23,765 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,765 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,765 - INFO - moving on ...
+2024-12-03 07:49:23,765 - INFO - parsing ../problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-03 07:49:23,765 - INFO - problem_instance UUID: c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7
+2024-12-03 07:49:23,765 - INFO - problem_instance short name: Sc_1
+2024-12-03 07:49:23,765 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,765 - INFO - task UUID: ca6f7678-0952-4fe4-83fe-c4455a682132...
+2024-12-03 07:49:23,766 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,767 - INFO - number of orbitals:  54
+2024-12-03 07:49:23,767 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,767 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,767 - INFO - moving on ...
+2024-12-03 07:49:23,767 - INFO - task UUID: 10119019-eea2-45c9-a748-e206780c4235...
+2024-12-03 07:49:23,768 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,768 - INFO - number of orbitals:  135
+2024-12-03 07:49:23,768 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,768 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,768 - INFO - moving on ...
+2024-12-03 07:49:23,768 - INFO - task UUID: 78d5e5ba-0b2c-4cfe-92c5-f1c749150015...
+2024-12-03 07:49:23,769 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,769 - INFO - number of orbitals:  88
+2024-12-03 07:49:23,769 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,769 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,769 - INFO - moving on ...
+2024-12-03 07:49:23,769 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
+2024-12-03 07:49:23,770 - INFO - problem_instance UUID: 3d3b9e8a-7842-4ca1-bd82-eddb9804972d
+2024-12-03 07:49:23,770 - INFO - problem_instance short name: planted_solution_0001
+2024-12-03 07:49:23,770 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,770 - INFO - task UUID: be3812d3-5975-4736-8a23-96d64e50e66a...
+2024-12-03 07:49:23,771 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,771 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:23,771 - INFO - number of supporting files: 1
+2024-12-03 07:49:23,771 - INFO - supporting data file UUID: 3add17d8-cb86-4ae5-8474-96d272269d80.
+2024-12-03 07:49:23,771 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz.
+2024-12-03 07:49:23,771 - INFO - assuming fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz is an FCIDUMP file.
+2024-12-03 07:49:23,775 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:23,775 - INFO - instance_data_object_uuid 3add17d8-cb86-4ae5-8474-96d272269d80 is already in the feature database.  Skipping it!
+2024-12-03 07:49:23,775 - INFO - parsing ../problem_instances/problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json
+2024-12-03 07:49:23,775 - INFO - problem_instance UUID: 0c1dfb55-f021-409a-80b1-79c8c2908095
+2024-12-03 07:49:23,775 - INFO - problem_instance short name: si2_h6_0
+2024-12-03 07:49:23,775 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,775 - INFO - task UUID: 109f95c5-8561-458c-8f41-72be596b87e6...
+2024-12-03 07:49:23,776 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,777 - INFO - number of orbitals:  66
+2024-12-03 07:49:23,777 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,777 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,777 - INFO - moving on ...
+2024-12-03 07:49:23,777 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
+2024-12-03 07:49:23,777 - INFO - problem_instance UUID: 766ba2da-e72a-4e03-a739-f97269026fc4
+2024-12-03 07:49:23,777 - INFO - problem_instance short name: planted_solution_0011
+2024-12-03 07:49:23,777 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,777 - INFO - task UUID: 0021e256-8e13-42db-839d-e9155e8af82c...
+2024-12-03 07:49:23,778 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,778 - INFO - number of orbitals:  31
+2024-12-03 07:49:23,778 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,778 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,778 - INFO - moving on ...
+2024-12-03 07:49:23,778 - INFO - parsing ../problem_instances/problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json
+2024-12-03 07:49:23,778 - INFO - problem_instance UUID: 892e3341-7186-44c6-9a1a-20f270ddc8b8
+2024-12-03 07:49:23,779 - INFO - problem_instance short name: h_f_0
+2024-12-03 07:49:23,779 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,779 - INFO - task UUID: b59bd259-4941-4cec-bca5-e2795c35d8e0...
+2024-12-03 07:49:23,780 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,780 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:23,780 - INFO - number of supporting files: 2
+2024-12-03 07:49:23,780 - INFO - supporting data file UUID: b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.
+2024-12-03 07:49:23,780 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz.
+2024-12-03 07:49:23,780 - INFO - assuming fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz is an FCIDUMP file.
+2024-12-03 07:49:23,784 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:23,784 - INFO - instance_data_object_uuid b93a2eeb-79c3-4f98-8919-f5e0aaedcea7 is already in the feature database.  Skipping it!
+2024-12-03 07:49:23,784 - INFO - supporting data file UUID: 3bb657ac-2131-4ee7-9859-9e4ff876245a.
+2024-12-03 07:49:23,784 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk.
+2024-12-03 07:49:23,784 - INFO - assuming h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 07:49:23,784 - INFO - task UUID: 9e3c577f-a25d-42f5-a809-61dfb63a52de...
+2024-12-03 07:49:23,785 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,785 - INFO - number of orbitals:  85
+2024-12-03 07:49:23,785 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,785 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,785 - INFO - moving on ...
+2024-12-03 07:49:23,785 - INFO - task UUID: daa86ad6-bda9-4d47-a50d-4ec34801bd82...
+2024-12-03 07:49:23,786 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,787 - INFO - number of orbitals:  44
+2024-12-03 07:49:23,787 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,787 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,787 - INFO - moving on ...
+2024-12-03 07:49:23,787 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
+2024-12-03 07:49:23,787 - INFO - problem_instance UUID: e0adafc5-789e-43e6-8f9e-e718da28de3a
+2024-12-03 07:49:23,787 - INFO - problem_instance short name: planted_solution_0004
+2024-12-03 07:49:23,787 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,787 - INFO - task UUID: c9809448-2f3d-40d4-858d-6288a4703af4...
+2024-12-03 07:49:23,788 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,788 - INFO - number of orbitals:  70
+2024-12-03 07:49:23,788 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,788 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,788 - INFO - moving on ...
+2024-12-03 07:49:23,788 - INFO - parsing ../problem_instances/problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json
+2024-12-03 07:49:23,788 - INFO - problem_instance UUID: 9b8083ab-ea59-47db-894c-95a0d2ba3cb6
+2024-12-03 07:49:23,788 - INFO - problem_instance short name: h2_o_0
+2024-12-03 07:49:23,788 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,788 - INFO - task UUID: 80d75334-b878-41ec-99a8-b21277f3df60...
+2024-12-03 07:49:23,789 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,790 - INFO - number of orbitals:  24
+2024-12-03 07:49:23,790 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,790 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,790 - INFO - moving on ...
+2024-12-03 07:49:23,790 - INFO - task UUID: 5e576716-0df8-4712-8f03-ea1ac3808e35...
+2024-12-03 07:49:23,791 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,791 - INFO - number of orbitals:  115
+2024-12-03 07:49:23,791 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,791 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,791 - INFO - moving on ...
+2024-12-03 07:49:23,791 - INFO - task UUID: 4e395cc5-b5d2-4b82-95a2-1276262386c8...
+2024-12-03 07:49:23,792 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,792 - INFO - number of orbitals:  58
+2024-12-03 07:49:23,792 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,792 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,792 - INFO - moving on ...
+2024-12-03 07:49:23,792 - INFO - parsing ../problem_instances/problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json
+2024-12-03 07:49:23,792 - INFO - problem_instance UUID: e3e78b41-577d-4536-a63f-7e968eeb6493
+2024-12-03 07:49:23,792 - INFO - problem_instance short name: f2_0
+2024-12-03 07:49:23,792 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,792 - INFO - task UUID: 94fc2317-29af-43a1-aaec-dade9850ca27...
+2024-12-03 07:49:23,793 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,794 - INFO - number of orbitals:  28
+2024-12-03 07:49:23,794 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,794 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,794 - INFO - moving on ...
+2024-12-03 07:49:23,794 - INFO - task UUID: fa8e83f2-cec5-4609-9b77-d713608a6b53...
+2024-12-03 07:49:23,795 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,795 - INFO - number of orbitals:  110
+2024-12-03 07:49:23,795 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,795 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,795 - INFO - moving on ...
+2024-12-03 07:49:23,795 - INFO - task UUID: 3fb371ad-c738-40ae-b9ae-80e5bce8f2ac...
+2024-12-03 07:49:23,796 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,796 - INFO - number of orbitals:  60
+2024-12-03 07:49:23,796 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,796 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,796 - INFO - moving on ...
+2024-12-03 07:49:23,796 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
+2024-12-03 07:49:23,796 - INFO - problem_instance UUID: 8db449b1-265b-4a66-b965-a2b4833a88d1
+2024-12-03 07:49:23,796 - INFO - problem_instance short name: planted_solution_0009
+2024-12-03 07:49:23,796 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,796 - INFO - task UUID: 8f373cb0-952d-48c6-a871-8a10e52e7c19...
+2024-12-03 07:49:23,797 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,798 - INFO - number of orbitals:  69
+2024-12-03 07:49:23,798 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,798 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,798 - INFO - moving on ...
+2024-12-03 07:49:23,798 - INFO - parsing ../problem_instances/problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json
+2024-12-03 07:49:23,798 - INFO - problem_instance UUID: 2140edd4-8eb3-4270-b753-278334998e3d
+2024-12-03 07:49:23,798 - INFO - problem_instance short name: CrO_0
+2024-12-03 07:49:23,798 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,798 - INFO - task UUID: e0101b06-dfd6-4caa-8580-a9815b225204...
+2024-12-03 07:49:23,799 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,799 - INFO - number of orbitals:  76
+2024-12-03 07:49:23,799 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,799 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,799 - INFO - moving on ...
+2024-12-03 07:49:23,799 - INFO - parsing ../problem_instances/problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json
+2024-12-03 07:49:23,799 - INFO - problem_instance UUID: 1448d27d-bfa9-470f-a6c8-864a295b66f4
+2024-12-03 07:49:23,799 - INFO - problem_instance short name: Cu_0
+2024-12-03 07:49:23,799 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,799 - INFO - task UUID: 7f0518e8-e2c8-4912-8268-4de4cd504084...
+2024-12-03 07:49:23,800 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,801 - INFO - number of orbitals:  54
+2024-12-03 07:49:23,801 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,801 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,801 - INFO - moving on ...
+2024-12-03 07:49:23,801 - INFO - task UUID: 0f5171c4-cf55-4a82-99a2-c72edebce9c9...
+2024-12-03 07:49:23,802 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,802 - INFO - number of orbitals:  88
+2024-12-03 07:49:23,802 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,802 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,802 - INFO - moving on ...
+2024-12-03 07:49:23,802 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
+2024-12-03 07:49:23,802 - INFO - problem_instance UUID: a37c86c0-1937-4f05-83ab-08a5fd104b7e
+2024-12-03 07:49:23,802 - INFO - problem_instance short name: planted_solution_0003
+2024-12-03 07:49:23,802 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,802 - INFO - task UUID: 472bbfb1-c081-4df6-b966-32ce1194ab8c...
+2024-12-03 07:49:23,803 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,803 - INFO - number of orbitals:  31
+2024-12-03 07:49:23,803 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,803 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,804 - INFO - moving on ...
+2024-12-03 07:49:23,804 - INFO - parsing ../problem_instances/problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json
+2024-12-03 07:49:23,804 - INFO - problem_instance UUID: bc202949-d76c-4962-b937-5c12b298b8b4
+2024-12-03 07:49:23,804 - INFO - problem_instance short name: Mn_0
+2024-12-03 07:49:23,804 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,804 - INFO - task UUID: 289f5dfe-e6d5-48a3-a6ae-25088321d3c6...
+2024-12-03 07:49:23,805 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,805 - INFO - number of orbitals:  54
+2024-12-03 07:49:23,805 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,805 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,805 - INFO - moving on ...
+2024-12-03 07:49:23,805 - INFO - task UUID: 24f12fad-130e-44fc-8b07-bc26c5a3d878...
+2024-12-03 07:49:23,806 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,806 - INFO - number of orbitals:  88
+2024-12-03 07:49:23,806 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,806 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,806 - INFO - moving on ...
+2024-12-03 07:49:23,806 - INFO - parsing ../problem_instances/problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json
+2024-12-03 07:49:23,806 - INFO - problem_instance UUID: cc7044d7-28e0-4fe2-bd6b-c9c758da4776
+2024-12-03 07:49:23,806 - INFO - problem_instance short name: h2_o2_0
+2024-12-03 07:49:23,806 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,807 - INFO - task UUID: 85743547-31ba-48ff-b854-220e4b9b620f...
+2024-12-03 07:49:23,807 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,808 - INFO - number of orbitals:  38
+2024-12-03 07:49:23,808 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,808 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,808 - INFO - moving on ...
+2024-12-03 07:49:23,808 - INFO - task UUID: ae328238-7f54-43e2-bf9a-01c60563e578...
+2024-12-03 07:49:23,809 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,809 - INFO - number of orbitals:  88
+2024-12-03 07:49:23,809 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,809 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,809 - INFO - moving on ...
+2024-12-03 07:49:23,809 - INFO - parsing ../problem_instances/problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json
+2024-12-03 07:49:23,809 - INFO - problem_instance UUID: 208f2e50-2b56-4e72-815a-cba5cec1264c
+2024-12-03 07:49:23,809 - INFO - problem_instance short name: h2_s_0
+2024-12-03 07:49:23,809 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,809 - INFO - task UUID: f2f09d9f-8328-4d4a-ba91-089f9e56bf0d...
+2024-12-03 07:49:23,810 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,811 - INFO - number of orbitals:  28
+2024-12-03 07:49:23,811 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,811 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,811 - INFO - moving on ...
+2024-12-03 07:49:23,811 - INFO - task UUID: 3d5186f9-82b3-4de0-9bc1-242d7bdb678a...
+2024-12-03 07:49:23,812 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,812 - INFO - number of orbitals:  119
+2024-12-03 07:49:23,812 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,812 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,812 - INFO - moving on ...
+2024-12-03 07:49:23,812 - INFO - task UUID: ec0baf59-05f5-49df-b5e5-8f887d822a10...
+2024-12-03 07:49:23,813 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,813 - INFO - number of orbitals:  62
+2024-12-03 07:49:23,813 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,813 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,813 - INFO - moving on ...
+2024-12-03 07:49:23,813 - INFO - parsing ../problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json
+2024-12-03 07:49:23,813 - INFO - problem_instance UUID: a0a07bfe-aac2-4d61-9425-009953899b3b
+2024-12-03 07:49:23,814 - INFO - problem_instance short name: si_h2_singlet_0
+2024-12-03 07:49:23,814 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,814 - INFO - task UUID: 240f7830-f4e1-4301-b0af-ab8936851796...
+2024-12-03 07:49:23,814 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,815 - INFO - number of orbitals:  28
+2024-12-03 07:49:23,815 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,815 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,815 - INFO - moving on ...
+2024-12-03 07:49:23,815 - INFO - task UUID: 50de76ad-110a-4c09-836a-64cc60c87f9a...
+2024-12-03 07:49:23,816 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,816 - INFO - number of orbitals:  119
+2024-12-03 07:49:23,816 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,816 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,816 - INFO - moving on ...
+2024-12-03 07:49:23,816 - INFO - task UUID: 5e1dcd34-1373-4f34-b9df-d738a8cf4db6...
+2024-12-03 07:49:23,817 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,817 - INFO - number of orbitals:  62
+2024-12-03 07:49:23,817 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,817 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,817 - INFO - moving on ...
+2024-12-03 07:49:23,817 - INFO - parsing ../problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json
+2024-12-03 07:49:23,818 - INFO - problem_instance UUID: 379781b8-5732-492e-9fca-6fad3fc3692a
+2024-12-03 07:49:23,818 - INFO - problem_instance short name: c_h3_cl_0
+2024-12-03 07:49:23,818 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,818 - INFO - task UUID: 0667179a-19eb-44b9-a544-dae8793fdc3f...
+2024-12-03 07:49:23,819 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,819 - INFO - number of orbitals:  47
+2024-12-03 07:49:23,819 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,819 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,819 - INFO - moving on ...
+2024-12-03 07:49:23,819 - INFO - task UUID: ae315bef-f3c6-4c84-93c5-0d8ab510ece3...
+2024-12-03 07:49:23,820 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,820 - INFO - number of orbitals:  106
+2024-12-03 07:49:23,820 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,820 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,820 - INFO - moving on ...
+2024-12-03 07:49:23,820 - INFO - parsing ../problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-03 07:49:23,821 - INFO - problem_instance UUID: 0e393c20-3915-42b9-a8aa-29bf53548269
+2024-12-03 07:49:23,821 - INFO - problem_instance short name: cl2_0
+2024-12-03 07:49:23,821 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,821 - INFO - task UUID: c01649e2-8c5c-4827-a037-1ede2159e558...
+2024-12-03 07:49:23,822 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,822 - INFO - number of orbitals:  36
+2024-12-03 07:49:23,822 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,822 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,822 - INFO - moving on ...
+2024-12-03 07:49:23,822 - INFO - task UUID: 214bb702-d7bc-4141-8cf3-f6979ba0f67a...
+2024-12-03 07:49:23,823 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,823 - INFO - number of orbitals:  118
+2024-12-03 07:49:23,823 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,823 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,823 - INFO - moving on ...
+2024-12-03 07:49:23,823 - INFO - task UUID: 35e4c771-0f4f-4413-b42f-132f1e606cb0...
+2024-12-03 07:49:23,824 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,825 - INFO - number of orbitals:  68
+2024-12-03 07:49:23,825 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,825 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,825 - INFO - moving on ...
+2024-12-03 07:49:23,825 - INFO - parsing ../problem_instances/problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json
+2024-12-03 07:49:23,825 - INFO - problem_instance UUID: d5c7ab73-dfc1-499e-9027-601476004107
+2024-12-03 07:49:23,825 - INFO - problem_instance short name: Cu_1
+2024-12-03 07:49:23,825 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,825 - INFO - task UUID: 5f5fee92-5821-4d38-a54a-d204660f205f...
+2024-12-03 07:49:23,826 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,826 - INFO - number of orbitals:  54
+2024-12-03 07:49:23,826 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,826 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,826 - INFO - moving on ...
+2024-12-03 07:49:23,826 - INFO - task UUID: 1c7f5399-8982-4daf-81a5-7cef4e4588cc...
+2024-12-03 07:49:23,827 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,827 - INFO - number of orbitals:  88
+2024-12-03 07:49:23,827 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,827 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,827 - INFO - moving on ...
+2024-12-03 07:49:23,828 - INFO - parsing ../problem_instances/problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json
+2024-12-03 07:49:23,828 - INFO - problem_instance UUID: f1a6b508-75e8-4afb-9c81-fc61af11b523
+2024-12-03 07:49:23,828 - INFO - problem_instance short name: n2_h4_0
+2024-12-03 07:49:23,828 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,828 - INFO - task UUID: 828c931b-4d5a-486e-ba26-abb293c1ccef...
+2024-12-03 07:49:23,829 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,829 - INFO - number of orbitals:  48
+2024-12-03 07:49:23,829 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,829 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,829 - INFO - moving on ...
+2024-12-03 07:49:23,829 - INFO - parsing ../problem_instances/problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json
+2024-12-03 07:49:23,829 - INFO - problem_instance UUID: ea2e13c5-6d80-466e-bd6b-6289e10ed82b
+2024-12-03 07:49:23,829 - INFO - problem_instance short name: h_o_cl_0
+2024-12-03 07:49:23,829 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,829 - INFO - task UUID: bd44e482-057d-42c3-a052-cbd952fa8025...
+2024-12-03 07:49:23,830 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,831 - INFO - number of orbitals:  37
+2024-12-03 07:49:23,831 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,831 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,831 - INFO - moving on ...
+2024-12-03 07:49:23,831 - INFO - task UUID: fea4b4a2-64a1-45c3-a760-83aec702bdca...
+2024-12-03 07:49:23,832 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,832 - INFO - number of orbitals:  78
+2024-12-03 07:49:23,832 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,832 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,832 - INFO - moving on ...
+2024-12-03 07:49:23,832 - INFO - parsing ../problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json
+2024-12-03 07:49:23,832 - INFO - problem_instance UUID: e2212cdf-adef-454a-b218-05041d723c55
+2024-12-03 07:49:23,832 - INFO - problem_instance short name: MnO_0
+2024-12-03 07:49:23,832 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,832 - INFO - task UUID: f0ee8150-86e2-4f9e-ae35-95af38f3c69e...
+2024-12-03 07:49:23,833 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,833 - INFO - number of orbitals:  76
+2024-12-03 07:49:23,833 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,833 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,834 - INFO - moving on ...
+2024-12-03 07:49:23,834 - INFO - parsing ../problem_instances/problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json
+2024-12-03 07:49:23,834 - INFO - problem_instance UUID: 162f41da-af43-427c-a8bc-ae9fa97ace95
+2024-12-03 07:49:23,834 - INFO - problem_instance short name: O_0
+2024-12-03 07:49:23,834 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,834 - INFO - task UUID: 402d5237-16a3-4eb8-8bd4-5dcf2cb14c36...
+2024-12-03 07:49:23,835 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,835 - INFO - number of orbitals:  22
+2024-12-03 07:49:23,835 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,835 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,835 - INFO - moving on ...
+2024-12-03 07:49:23,835 - INFO - task UUID: b4e88a1e-f05f-4ff7-bd91-b24a5073c6ca...
+2024-12-03 07:49:23,836 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,836 - INFO - number of orbitals:  79
+2024-12-03 07:49:23,836 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,836 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,836 - INFO - moving on ...
+2024-12-03 07:49:23,836 - INFO - task UUID: 85a3a8d6-f2c7-458c-bbc3-25fd76d9afc0...
+2024-12-03 07:49:23,837 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,837 - INFO - number of orbitals:  45
+2024-12-03 07:49:23,837 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,838 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,838 - INFO - moving on ...
+2024-12-03 07:49:23,838 - INFO - parsing ../problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json
+2024-12-03 07:49:23,838 - INFO - problem_instance UUID: b8fe08a4-82fe-4636-9812-b1e0666f95b5
+2024-12-03 07:49:23,838 - INFO - problem_instance short name: Cr_0
+2024-12-03 07:49:23,838 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,838 - INFO - task UUID: 5d85532e-9116-48a1-9810-7925c9ed9c57...
+2024-12-03 07:49:23,839 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,839 - INFO - number of orbitals:  54
+2024-12-03 07:49:23,839 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,839 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,839 - INFO - moving on ...
+2024-12-03 07:49:23,839 - INFO - task UUID: 35b59fd4-e046-4d69-ba52-4b94a7777ac3...
+2024-12-03 07:49:23,840 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,840 - INFO - number of orbitals:  88
+2024-12-03 07:49:23,840 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,840 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,840 - INFO - moving on ...
+2024-12-03 07:49:23,840 - INFO - parsing ../problem_instances/problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json
+2024-12-03 07:49:23,840 - INFO - problem_instance UUID: 55d0ed82-0560-4448-8459-c2ba00654d9d
+2024-12-03 07:49:23,840 - INFO - problem_instance short name: FeO_0
+2024-12-03 07:49:23,840 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,841 - INFO - task UUID: b8344eb5-f574-4198-b917-8312240ba288...
+2024-12-03 07:49:23,841 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,842 - INFO - number of orbitals:  76
+2024-12-03 07:49:23,842 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,842 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,842 - INFO - moving on ...
+2024-12-03 07:49:23,842 - INFO - parsing ../problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json
+2024-12-03 07:49:23,842 - INFO - problem_instance UUID: b1c5ac4e-9b94-4e89-9557-da2026933172
+2024-12-03 07:49:23,842 - INFO - problem_instance short name: c2_h6_0
+2024-12-03 07:49:23,842 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,842 - INFO - task UUID: 15a25e30-cba9-4f63-80a6-ef95a8c79d41...
+2024-12-03 07:49:23,843 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,843 - INFO - number of orbitals:  58
+2024-12-03 07:49:23,843 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,843 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,843 - INFO - moving on ...
+2024-12-03 07:49:23,843 - INFO - parsing ../problem_instances/problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json
+2024-12-03 07:49:23,843 - INFO - problem_instance UUID: 18e1973e-d6cf-48d6-9ca4-c1af21ff7c98
+2024-12-03 07:49:23,843 - INFO - problem_instance short name: V_1
+2024-12-03 07:49:23,844 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,844 - INFO - task UUID: 6d0f8edd-507f-43d5-9960-9ad49532ee42...
+2024-12-03 07:49:23,845 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,845 - INFO - number of orbitals:  54
+2024-12-03 07:49:23,845 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,845 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,845 - INFO - moving on ...
+2024-12-03 07:49:23,845 - INFO - task UUID: 106deaf8-422f-4e06-bf25-6191abd6eecf...
+2024-12-03 07:49:23,846 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,846 - INFO - number of orbitals:  88
+2024-12-03 07:49:23,846 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,846 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,846 - INFO - moving on ...
+2024-12-03 07:49:23,846 - INFO - parsing ../problem_instances/problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json
+2024-12-03 07:49:23,846 - INFO - problem_instance UUID: d712afaf-6ec4-42d9-b5fd-1edee3ec1046
+2024-12-03 07:49:23,846 - INFO - problem_instance short name: O_1
+2024-12-03 07:49:23,846 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,847 - INFO - task UUID: 752966e5-7de7-4506-82ae-6b22cd54b1c1...
+2024-12-03 07:49:23,848 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,848 - INFO - number of orbitals:  22
+2024-12-03 07:49:23,848 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,848 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,848 - INFO - moving on ...
+2024-12-03 07:49:23,848 - INFO - task UUID: 64122cc6-e1bb-4c11-8d00-2189d27194f1...
+2024-12-03 07:49:23,849 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,849 - INFO - number of orbitals:  79
+2024-12-03 07:49:23,849 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,849 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,849 - INFO - moving on ...
+2024-12-03 07:49:23,849 - INFO - task UUID: f9bdbb3b-91b6-43f3-93ca-bef1e10d3835...
+2024-12-03 07:49:23,850 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,850 - INFO - number of orbitals:  45
+2024-12-03 07:49:23,850 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,850 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,850 - INFO - moving on ...
+2024-12-03 07:49:23,851 - INFO - parsing ../problem_instances/problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json
+2024-12-03 07:49:23,851 - INFO - problem_instance UUID: 68f1a091-8652-4095-ba31-56f0e02e27d3
+2024-12-03 07:49:23,851 - INFO - problem_instance short name: si_o_0
+2024-12-03 07:49:23,851 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,851 - INFO - task UUID: 88a6b9fd-e159-4059-9ee5-ba718fd624dc...
+2024-12-03 07:49:23,852 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,852 - INFO - number of orbitals:  32
+2024-12-03 07:49:23,852 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,852 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,852 - INFO - moving on ...
+2024-12-03 07:49:23,852 - INFO - task UUID: cca08104-f5f6-407f-9c62-faadc8f29bec...
+2024-12-03 07:49:23,853 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,853 - INFO - number of orbitals:  114
+2024-12-03 07:49:23,853 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,853 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,853 - INFO - moving on ...
+2024-12-03 07:49:23,853 - INFO - task UUID: 8aa559b0-3aae-4850-a2d7-14e037ce26c0...
+2024-12-03 07:49:23,854 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,855 - INFO - number of orbitals:  64
+2024-12-03 07:49:23,855 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,855 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,855 - INFO - moving on ...
+2024-12-03 07:49:23,855 - INFO - parsing ../problem_instances/problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
+2024-12-03 07:49:23,855 - INFO - problem_instance UUID: 8a3787cc-d3d0-42a8-d9a9-7de2aed45208
+2024-12-03 07:49:23,855 - INFO - problem_instance short name: mo_n2_pincer
+2024-12-03 07:49:23,855 - INFO - contains 16 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,855 - INFO - task UUID: aaae8d93-cb88-41ee-8f11-c70cc9b0d7fb...
+2024-12-03 07:49:23,855 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,855 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,856 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,856 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,857 - INFO - number of orbitals:  55
+2024-12-03 07:49:23,857 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,857 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,857 - INFO - moving on ...
+2024-12-03 07:49:23,857 - INFO - task UUID: 5547bb48-fac6-4426-91ad-c4853ce421aa...
+2024-12-03 07:49:23,857 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,857 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,858 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,859 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,859 - INFO - number of orbitals:  70
+2024-12-03 07:49:23,859 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,859 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,859 - INFO - moving on ...
+2024-12-03 07:49:23,859 - INFO - task UUID: db75bf65-181b-40c2-b978-26453437c2b0...
+2024-12-03 07:49:23,859 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,860 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,860 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,861 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,861 - INFO - number of orbitals:  55
+2024-12-03 07:49:23,861 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,861 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,861 - INFO - moving on ...
+2024-12-03 07:49:23,861 - INFO - task UUID: ab482d50-9a85-48d9-aa17-83dcbb38614b...
+2024-12-03 07:49:23,861 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,862 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,862 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,863 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,863 - INFO - number of orbitals:  69
+2024-12-03 07:49:23,863 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,863 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,863 - INFO - moving on ...
+2024-12-03 07:49:23,863 - INFO - task UUID: b628f4be-582f-4f23-96eb-c8b9e0005e4a...
+2024-12-03 07:49:23,863 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,864 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,864 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,865 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,865 - INFO - number of orbitals:  31
+2024-12-03 07:49:23,865 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,865 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,865 - INFO - moving on ...
+2024-12-03 07:49:23,865 - INFO - task UUID: c436c481-00d1-49ec-8d0e-0a5e83a8df19...
+2024-12-03 07:49:23,865 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,866 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,866 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,867 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,867 - INFO - number of orbitals:  45
+2024-12-03 07:49:23,867 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,867 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,867 - INFO - moving on ...
+2024-12-03 07:49:23,867 - INFO - task UUID: 349e9cbe-d675-411f-b6b8-be846c27902c...
+2024-12-03 07:49:23,867 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,867 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,868 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,869 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,869 - INFO - number of orbitals:  55
+2024-12-03 07:49:23,869 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,869 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,869 - INFO - moving on ...
+2024-12-03 07:49:23,869 - INFO - task UUID: 3eccbccf-e84a-44b9-b775-cef772cd84f0...
+2024-12-03 07:49:23,869 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,869 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,869 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,870 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,871 - INFO - number of orbitals:  69
+2024-12-03 07:49:23,871 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,871 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,871 - INFO - moving on ...
+2024-12-03 07:49:23,871 - INFO - task UUID: 4c240146-6b8b-4fa5-88e4-41cbd39c8ac3...
+2024-12-03 07:49:23,871 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,871 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,871 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,872 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,873 - INFO - number of orbitals:  31
+2024-12-03 07:49:23,873 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,873 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,873 - INFO - moving on ...
+2024-12-03 07:49:23,873 - INFO - task UUID: c582e543-075c-4fa1-b189-5e7455286d82...
+2024-12-03 07:49:23,873 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,873 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,873 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,875 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,875 - INFO - number of orbitals:  45
+2024-12-03 07:49:23,875 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,875 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,875 - INFO - moving on ...
+2024-12-03 07:49:23,875 - INFO - task UUID: 3fa3940d-8a68-44ae-9223-7346404651e6...
+2024-12-03 07:49:23,875 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,875 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,876 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,876 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,877 - INFO - number of orbitals:  31
+2024-12-03 07:49:23,877 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,877 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,877 - INFO - moving on ...
+2024-12-03 07:49:23,877 - INFO - task UUID: eadd62e9-ee3d-4193-94de-7735a529edce...
+2024-12-03 07:49:23,877 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,877 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,877 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,878 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,879 - INFO - number of orbitals:  45
+2024-12-03 07:49:23,879 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,879 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,879 - INFO - moving on ...
+2024-12-03 07:49:23,879 - INFO - task UUID: b900c4a3-fe87-4df7-96b7-2767ccdc1d56...
+2024-12-03 07:49:23,879 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,879 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,879 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,880 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,881 - INFO - number of orbitals:  31
+2024-12-03 07:49:23,881 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,881 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,881 - INFO - moving on ...
+2024-12-03 07:49:23,881 - INFO - task UUID: 7fc4c1d7-3469-40a3-9cd8-4354b6acf01d...
+2024-12-03 07:49:23,881 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,881 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,881 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,882 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,882 - INFO - number of orbitals:  45
+2024-12-03 07:49:23,883 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,883 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,883 - INFO - moving on ...
+2024-12-03 07:49:23,883 - INFO - task UUID: 09b81c3d-aee1-4bc3-98ce-a72da477b108...
+2024-12-03 07:49:23,883 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,883 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,883 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,884 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,884 - INFO - number of orbitals:  25
+2024-12-03 07:49:23,884 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,884 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,884 - INFO - moving on ...
+2024-12-03 07:49:23,884 - INFO - task UUID: 87d59f7c-e397-42dc-aa6e-00200d8697aa...
+2024-12-03 07:49:23,884 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,885 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,885 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,886 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,886 - INFO - number of orbitals:  39
+2024-12-03 07:49:23,886 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,886 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,886 - INFO - moving on ...
+2024-12-03 07:49:23,886 - INFO - parsing ../problem_instances/problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json
+2024-12-03 07:49:23,887 - INFO - problem_instance UUID: 1d0b8322-24b3-407a-8246-07444bb020be
+2024-12-03 07:49:23,887 - INFO - problem_instance short name: s_o2_0
+2024-12-03 07:49:23,887 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,887 - INFO - task UUID: c7cd47fa-1bbd-4859-a0c8-3fd5c287c6db...
+2024-12-03 07:49:23,888 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,888 - INFO - number of orbitals:  46
+2024-12-03 07:49:23,888 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,888 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,888 - INFO - moving on ...
+2024-12-03 07:49:23,888 - INFO - task UUID: 84243fc5-4284-4393-bb1d-b73bf600eb26...
+2024-12-03 07:49:23,889 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,889 - INFO - number of orbitals:  94
+2024-12-03 07:49:23,889 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,889 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,889 - INFO - moving on ...
+2024-12-03 07:49:23,889 - INFO - parsing ../problem_instances/problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json
+2024-12-03 07:49:23,890 - INFO - problem_instance UUID: 6d355019-13aa-41fc-a530-31d5f968ba22
+2024-12-03 07:49:23,890 - INFO - problem_instance short name: li_h_0
+2024-12-03 07:49:23,890 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,890 - INFO - task UUID: 92917287-d937-410c-bb70-c1f34224fab7...
+2024-12-03 07:49:23,891 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,891 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:23,891 - INFO - number of supporting files: 2
+2024-12-03 07:49:23,891 - INFO - supporting data file UUID: 9c6f0876-5690-4391-a98c-0347d111257e.
+2024-12-03 07:49:23,891 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz.
+2024-12-03 07:49:23,891 - INFO - assuming fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz is an FCIDUMP file.
+2024-12-03 07:49:23,895 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:23,895 - INFO - instance_data_object_uuid 9c6f0876-5690-4391-a98c-0347d111257e is already in the feature database.  Skipping it!
+2024-12-03 07:49:23,895 - INFO - supporting data file UUID: 0be93350-ebd5-4fd0-bbbe-029a7cc7681b.
+2024-12-03 07:49:23,895 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk.
+2024-12-03 07:49:23,895 - INFO - assuming li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 07:49:23,895 - INFO - task UUID: 13b4bdcc-1cef-419a-92b1-156febff71d4...
+2024-12-03 07:49:23,896 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,896 - INFO - number of orbitals:  85
+2024-12-03 07:49:23,896 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,896 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,896 - INFO - moving on ...
+2024-12-03 07:49:23,896 - INFO - task UUID: d15db194-aa2d-4de9-8f86-fcffeb82f38b...
+2024-12-03 07:49:23,897 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,898 - INFO - number of orbitals:  44
+2024-12-03 07:49:23,898 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,898 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,898 - INFO - moving on ...
+2024-12-03 07:49:23,898 - INFO - parsing ../problem_instances/problem_instance.benzene.f377cc27-366a-45af-b45a-c8478e4b6199.json
+2024-12-03 07:49:23,898 - INFO - problem_instance UUID: f377cc27-366a-45af-b45a-c8478e4b6199
+2024-12-03 07:49:23,898 - INFO - problem_instance short name: benzene
+2024-12-03 07:49:23,898 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,898 - INFO - task UUID: b86457a4-abf4-43c9-9c08-2397e95b7c0f...
+2024-12-03 07:49:23,898 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,898 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,898 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,899 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,900 - INFO - number of orbitals:  30
+2024-12-03 07:49:23,900 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,900 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,900 - INFO - moving on ...
+2024-12-03 07:49:23,900 - INFO - task UUID: 7148b36a-0571-4a41-9239-19a97339f68a...
+2024-12-03 07:49:23,900 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,900 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,900 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,901 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,902 - INFO - number of orbitals:  108
+2024-12-03 07:49:23,902 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,902 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,902 - INFO - moving on ...
+2024-12-03 07:49:23,902 - INFO - parsing ../problem_instances/problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json
+2024-12-03 07:49:23,902 - INFO - problem_instance UUID: bcc86483-2a7e-4271-b6fc-238ef5e682f6
+2024-12-03 07:49:23,902 - INFO - problem_instance short name: VO_0
+2024-12-03 07:49:23,902 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,902 - INFO - task UUID: 63c089b2-1940-4301-89d6-93ecc98c07f1...
+2024-12-03 07:49:23,903 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,903 - INFO - number of orbitals:  76
+2024-12-03 07:49:23,903 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,903 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,903 - INFO - moving on ...
+2024-12-03 07:49:23,903 - INFO - parsing ../problem_instances/problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json
+2024-12-03 07:49:23,904 - INFO - problem_instance UUID: c1e4c7dd-2dc4-4dd0-889d-fb34f602965a
+2024-12-03 07:49:23,904 - INFO - problem_instance short name: Ti_0
+2024-12-03 07:49:23,904 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,904 - INFO - task UUID: ab61c91a-68ea-401f-a3ad-392e83ee802e...
+2024-12-03 07:49:23,905 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,905 - INFO - number of orbitals:  54
+2024-12-03 07:49:23,905 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,905 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,905 - INFO - moving on ...
+2024-12-03 07:49:23,905 - INFO - task UUID: 0c023ffe-8453-4f5f-b29e-7863589fb191...
+2024-12-03 07:49:23,906 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,906 - INFO - number of orbitals:  88
+2024-12-03 07:49:23,906 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,906 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,906 - INFO - moving on ...
+2024-12-03 07:49:23,906 - INFO - parsing ../problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json
+2024-12-03 07:49:23,906 - INFO - problem_instance UUID: 0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57
+2024-12-03 07:49:23,906 - INFO - problem_instance short name: p_h3_0
+2024-12-03 07:49:23,906 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,906 - INFO - task UUID: af399f2b-a4f8-4fec-aca2-7c126ed989a5...
+2024-12-03 07:49:23,907 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,908 - INFO - number of orbitals:  33
+2024-12-03 07:49:23,908 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,908 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,908 - INFO - moving on ...
+2024-12-03 07:49:23,908 - INFO - task UUID: 819ff18a-5aad-46df-83ef-bd209e44936b...
+2024-12-03 07:49:23,909 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,909 - INFO - number of orbitals:  76
+2024-12-03 07:49:23,909 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,909 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,909 - INFO - moving on ...
+2024-12-03 07:49:23,909 - INFO - parsing ../problem_instances/problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json
+2024-12-03 07:49:23,909 - INFO - problem_instance UUID: f90280cc-c860-4ff1-a9ec-4841cec989f7
+2024-12-03 07:49:23,909 - INFO - problem_instance short name: c_s_0
+2024-12-03 07:49:23,909 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,909 - INFO - task UUID: 886855d3-f1a7-4004-a736-417360e81d0a...
+2024-12-03 07:49:23,910 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,911 - INFO - number of orbitals:  32
+2024-12-03 07:49:23,911 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,911 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,911 - INFO - moving on ...
+2024-12-03 07:49:23,911 - INFO - task UUID: 57830810-1133-4c19-9a19-30183dd86a9f...
+2024-12-03 07:49:23,912 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,912 - INFO - number of orbitals:  64
+2024-12-03 07:49:23,912 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,912 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,912 - INFO - moving on ...
+2024-12-03 07:49:23,912 - INFO - parsing ../problem_instances/problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json
+2024-12-03 07:49:23,912 - INFO - problem_instance UUID: a14a1e28-71c5-4e23-bf6e-dd9662a6df58
+2024-12-03 07:49:23,912 - INFO - problem_instance short name: V_0
+2024-12-03 07:49:23,912 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,912 - INFO - task UUID: 0f0c8766-4bf5-4c1e-991a-9dafe9bc8f27...
+2024-12-03 07:49:23,913 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,914 - INFO - number of orbitals:  54
+2024-12-03 07:49:23,914 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,914 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,914 - INFO - moving on ...
+2024-12-03 07:49:23,914 - INFO - task UUID: 338f4b6e-775c-413b-a508-9132659ebbc3...
+2024-12-03 07:49:23,915 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,915 - INFO - number of orbitals:  88
+2024-12-03 07:49:23,915 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,915 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,915 - INFO - moving on ...
+2024-12-03 07:49:23,915 - INFO - parsing ../problem_instances/problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json
+2024-12-03 07:49:23,915 - INFO - problem_instance UUID: 13c7144d-047e-4431-8d02-0b1d14c0526b
+2024-12-03 07:49:23,915 - INFO - problem_instance short name: si_h4_0
+2024-12-03 07:49:23,915 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,915 - INFO - task UUID: 2eaee11d-c1a0-4d2b-b29b-a38e658572f2...
+2024-12-03 07:49:23,916 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,916 - INFO - number of orbitals:  38
+2024-12-03 07:49:23,916 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,916 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,916 - INFO - moving on ...
+2024-12-03 07:49:23,917 - INFO - task UUID: 6ca72d49-425b-43f3-96e7-4067bacd0596...
+2024-12-03 07:49:23,917 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,918 - INFO - number of orbitals:  90
+2024-12-03 07:49:23,918 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,918 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,918 - INFO - moving on ...
+2024-12-03 07:49:23,918 - INFO - parsing ../problem_instances/problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json
+2024-12-03 07:49:23,918 - INFO - problem_instance UUID: 127cfea5-8a7d-45a0-9012-949816a0b8d9
+2024-12-03 07:49:23,918 - INFO - problem_instance short name: n_h3_0
+2024-12-03 07:49:23,918 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,918 - INFO - task UUID: 77c3a92c-066c-4043-a4a1-5e8324014d0b...
+2024-12-03 07:49:23,919 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,919 - INFO - number of orbitals:  29
+2024-12-03 07:49:23,919 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,919 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,919 - INFO - moving on ...
+2024-12-03 07:49:23,919 - INFO - task UUID: 1094e868-f84e-403b-9b54-50802b1cdb60...
+2024-12-03 07:49:23,920 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,921 - INFO - number of orbitals:  72
+2024-12-03 07:49:23,921 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,921 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,921 - INFO - moving on ...
+2024-12-03 07:49:23,921 - INFO - parsing ../problem_instances/problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json
+2024-12-03 07:49:23,921 - INFO - problem_instance UUID: 0ca102a7-dad4-4d42-8c73-9acfa45378d7
+2024-12-03 07:49:23,921 - INFO - problem_instance short name: c2_h2_0
+2024-12-03 07:49:23,921 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,921 - INFO - task UUID: 2761e36e-f001-42af-8086-f507b5643ec8...
+2024-12-03 07:49:23,922 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,922 - INFO - number of orbitals:  38
+2024-12-03 07:49:23,922 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,922 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,922 - INFO - moving on ...
+2024-12-03 07:49:23,922 - INFO - task UUID: b1352b0c-aa96-4f58-a0e2-356d3c43c8a1...
+2024-12-03 07:49:23,923 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,924 - INFO - number of orbitals:  88
+2024-12-03 07:49:23,924 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,924 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,924 - INFO - moving on ...
+2024-12-03 07:49:23,924 - INFO - parsing ../problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json
+2024-12-03 07:49:23,924 - INFO - problem_instance UUID: 674b572a-3d6d-4418-8cc2-4755d90367ee
+2024-12-03 07:49:23,924 - INFO - problem_instance short name: h3_c_s_h_0
+2024-12-03 07:49:23,924 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,924 - INFO - task UUID: ff159145-fd97-486b-bf16-fc766b362ea3...
+2024-12-03 07:49:23,925 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,925 - INFO - number of orbitals:  52
+2024-12-03 07:49:23,925 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,925 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,925 - INFO - moving on ...
+2024-12-03 07:49:23,925 - INFO - parsing ../problem_instances/problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json
+2024-12-03 07:49:23,925 - INFO - problem_instance UUID: 9823b0dd-87b6-4793-9741-e8cbcf2b50c0
+2024-12-03 07:49:23,925 - INFO - problem_instance short name: Ti_1
+2024-12-03 07:49:23,925 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,925 - INFO - task UUID: 2cd76a23-0514-458a-b588-94e2d10564d3...
+2024-12-03 07:49:23,926 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,927 - INFO - number of orbitals:  54
+2024-12-03 07:49:23,927 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,927 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,927 - INFO - moving on ...
+2024-12-03 07:49:23,927 - INFO - task UUID: c7049602-5460-4277-8148-d9c66012f8f0...
+2024-12-03 07:49:23,928 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,928 - INFO - number of orbitals:  88
+2024-12-03 07:49:23,928 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,928 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,928 - INFO - moving on ...
+2024-12-03 07:49:23,928 - INFO - parsing ../problem_instances/problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json
+2024-12-03 07:49:23,928 - INFO - problem_instance UUID: 586ce6a9-1876-459e-9b6c-be8bb1c4d1a5
+2024-12-03 07:49:23,928 - INFO - problem_instance short name: h_cl_0
+2024-12-03 07:49:23,928 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,928 - INFO - task UUID: fa3bc2a8-8067-4088-909a-2ddfa655ebfb...
+2024-12-03 07:49:23,929 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,929 - INFO - number of orbitals:  23
+2024-12-03 07:49:23,929 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,930 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,930 - INFO - moving on ...
+2024-12-03 07:49:23,930 - INFO - task UUID: 8f39fc4f-91dc-4f67-ab5c-00e8ffc866c4...
+2024-12-03 07:49:23,931 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,931 - INFO - number of orbitals:  89
+2024-12-03 07:49:23,931 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,931 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,931 - INFO - moving on ...
+2024-12-03 07:49:23,931 - INFO - task UUID: f0637f33-3c53-4f01-8cf7-cfd9c6f39a51...
+2024-12-03 07:49:23,932 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,932 - INFO - number of orbitals:  48
+2024-12-03 07:49:23,932 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,932 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,932 - INFO - moving on ...
+2024-12-03 07:49:23,932 - INFO - parsing ../problem_instances/problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
+2024-12-03 07:49:23,932 - INFO - problem_instance UUID: a8895776-3583-4884-fbc7-d6f9df21a7ac
+2024-12-03 07:49:23,932 - INFO - problem_instance short name: fe_red
+2024-12-03 07:49:23,932 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,933 - INFO - task UUID: 4970c526-817f-4c04-8d7e-797526d5948d...
+2024-12-03 07:49:23,933 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,933 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,933 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,934 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,934 - INFO - number of orbitals:  45
+2024-12-03 07:49:23,934 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,934 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,934 - INFO - moving on ...
+2024-12-03 07:49:23,934 - INFO - task UUID: d27fb590-4e90-4d5a-bdb8-37fbf22f528b...
+2024-12-03 07:49:23,934 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,935 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,935 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,936 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,936 - INFO - number of orbitals:  53
+2024-12-03 07:49:23,936 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,936 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,936 - INFO - moving on ...
+2024-12-03 07:49:23,936 - INFO - task UUID: a7cd2501-2f67-4fcd-b428-f6620f3596fe...
+2024-12-03 07:49:23,936 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,936 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,937 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,937 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,938 - INFO - number of orbitals:  58
+2024-12-03 07:49:23,938 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,938 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,938 - INFO - moving on ...
+2024-12-03 07:49:23,938 - INFO - task UUID: d3bcc63c-57ad-4346-8290-e36447186440...
+2024-12-03 07:49:23,938 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,938 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,938 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,939 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,940 - INFO - number of orbitals:  44
+2024-12-03 07:49:23,940 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,940 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,940 - INFO - moving on ...
+2024-12-03 07:49:23,940 - INFO - task UUID: 41907f9f-923d-49e3-80a9-519962110ae7...
+2024-12-03 07:49:23,940 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,940 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,940 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,941 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,942 - INFO - number of orbitals:  54
+2024-12-03 07:49:23,942 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,942 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,942 - INFO - moving on ...
+2024-12-03 07:49:23,942 - INFO - task UUID: ad9ceeaf-d7be-46b7-95a9-15bfd33f5022...
+2024-12-03 07:49:23,942 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,942 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,942 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,943 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,944 - INFO - number of orbitals:  55
+2024-12-03 07:49:23,944 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,944 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,944 - INFO - moving on ...
+2024-12-03 07:49:23,944 - INFO - task UUID: adecdd92-73c7-416d-90da-b7a3da7ed50b...
+2024-12-03 07:49:23,944 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,944 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,944 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,945 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,946 - INFO - number of orbitals:  44
+2024-12-03 07:49:23,946 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,946 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,946 - INFO - moving on ...
+2024-12-03 07:49:23,946 - INFO - task UUID: 03c70feb-49b8-4113-831a-05e3ae55c66b...
+2024-12-03 07:49:23,946 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,946 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,946 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,947 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,948 - INFO - number of orbitals:  54
+2024-12-03 07:49:23,948 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,948 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,948 - INFO - moving on ...
+2024-12-03 07:49:23,948 - INFO - task UUID: 0e936335-6370-4587-92f0-02eafaf650ed...
+2024-12-03 07:49:23,948 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,948 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,948 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,949 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,950 - INFO - number of orbitals:  55
+2024-12-03 07:49:23,950 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,950 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,950 - INFO - moving on ...
+2024-12-03 07:49:23,950 - INFO - parsing ../problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json
+2024-12-03 07:49:23,950 - INFO - problem_instance UUID: edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76
+2024-12-03 07:49:23,950 - INFO - problem_instance short name: na2_0
+2024-12-03 07:49:23,950 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,950 - INFO - task UUID: 4fb7e994-8e7a-4acd-86d4-bb52db824cfc...
+2024-12-03 07:49:23,951 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,951 - INFO - number of orbitals:  36
+2024-12-03 07:49:23,951 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,951 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,952 - INFO - moving on ...
+2024-12-03 07:49:23,952 - INFO - task UUID: f96de7fe-5c88-4083-8c48-72bc094cccfd...
+2024-12-03 07:49:23,953 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,953 - INFO - number of orbitals:  118
+2024-12-03 07:49:23,953 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,953 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,953 - INFO - moving on ...
+2024-12-03 07:49:23,953 - INFO - task UUID: 620e9ff4-07bf-4767-9237-d39aa659b8e5...
+2024-12-03 07:49:23,954 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,954 - INFO - number of orbitals:  68
+2024-12-03 07:49:23,954 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,954 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,954 - INFO - moving on ...
+2024-12-03 07:49:23,954 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
+2024-12-03 07:49:23,954 - INFO - problem_instance UUID: 3aaf0bb4-b412-4746-922a-c380b4024d00
+2024-12-03 07:49:23,954 - INFO - problem_instance short name: planted_solution_0007
+2024-12-03 07:49:23,954 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,954 - INFO - task UUID: d3c058ec-9b13-4a9a-aba0-d3f19091c47b...
+2024-12-03 07:49:23,956 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,956 - INFO - number of orbitals:  31
+2024-12-03 07:49:23,956 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,956 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,956 - INFO - moving on ...
+2024-12-03 07:49:23,956 - INFO - parsing ../problem_instances/problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json
+2024-12-03 07:49:23,956 - INFO - problem_instance UUID: 0b91f99e-8de5-415d-a78e-f80e45d621ca
+2024-12-03 07:49:23,956 - INFO - problem_instance short name: TiO_0
+2024-12-03 07:49:23,956 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,956 - INFO - task UUID: 84aa9e2d-18e6-4689-9274-28e89ef44080...
+2024-12-03 07:49:23,957 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,957 - INFO - number of orbitals:  76
+2024-12-03 07:49:23,957 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,957 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,957 - INFO - moving on ...
+2024-12-03 07:49:23,958 - INFO - parsing ../problem_instances/problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json
+2024-12-03 07:49:23,958 - INFO - problem_instance UUID: 886ad5bf-d487-48c8-b08c-c9f82b84ed5d
+2024-12-03 07:49:23,958 - INFO - problem_instance short name: CuO_0
+2024-12-03 07:49:23,958 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,958 - INFO - task UUID: 37e1f17b-384d-423d-860b-c75b9dcff951...
+2024-12-03 07:49:23,959 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,959 - INFO - number of orbitals:  76
+2024-12-03 07:49:23,959 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,959 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,959 - INFO - moving on ...
+2024-12-03 07:49:23,959 - INFO - parsing ../problem_instances/problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json
+2024-12-03 07:49:23,959 - INFO - problem_instance UUID: 1c3155e0-3679-4eff-bed0-57a1082672c3
+2024-12-03 07:49:23,959 - INFO - problem_instance short name: c_o_0
+2024-12-03 07:49:23,959 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,959 - INFO - task UUID: 02588640-a5ae-48e6-b28b-f6759886ab70...
+2024-12-03 07:49:23,960 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,961 - INFO - number of orbitals:  28
+2024-12-03 07:49:23,961 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,961 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,961 - INFO - moving on ...
+2024-12-03 07:49:23,961 - INFO - task UUID: 7ea61c79-c0e5-453b-8fd0-b176cb8821a7...
+2024-12-03 07:49:23,962 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,962 - INFO - number of orbitals:  110
+2024-12-03 07:49:23,962 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,962 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,962 - INFO - moving on ...
+2024-12-03 07:49:23,962 - INFO - task UUID: a92f6594-5ccc-4385-9cb5-8c21b4407dcf...
+2024-12-03 07:49:23,963 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,963 - INFO - number of orbitals:  60
+2024-12-03 07:49:23,963 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,963 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,964 - INFO - moving on ...
+2024-12-03 07:49:23,964 - INFO - parsing ../problem_instances/problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json
+2024-12-03 07:49:23,964 - INFO - problem_instance UUID: 25fd617b-8e7f-4422-9e97-cc3f6b0d3876
+2024-12-03 07:49:23,964 - INFO - problem_instance short name: h2_c_o_0
+2024-12-03 07:49:23,964 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,964 - INFO - task UUID: d58cb72b-e144-4164-aec0-309aaef6394c...
+2024-12-03 07:49:23,965 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,965 - INFO - number of orbitals:  38
+2024-12-03 07:49:23,965 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,965 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,965 - INFO - moving on ...
+2024-12-03 07:49:23,965 - INFO - task UUID: ed09e1bf-40f3-4bf0-b9c7-7bb1990c5cae...
+2024-12-03 07:49:23,966 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,966 - INFO - number of orbitals:  88
+2024-12-03 07:49:23,966 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,966 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,967 - INFO - moving on ...
+2024-12-03 07:49:23,967 - INFO - parsing ../problem_instances/problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
+2024-12-03 07:49:23,967 - INFO - problem_instance UUID: 664ec8e4-09d5-41cc-6266-ddb26219366f
+2024-12-03 07:49:23,967 - INFO - problem_instance short name: mo_n2
+2024-12-03 07:49:23,967 - INFO - contains 4 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,967 - INFO - task UUID: 00ba4917-d66a-4335-819f-43390dfc9929...
+2024-12-03 07:49:23,967 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,967 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,967 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,968 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,969 - INFO - number of orbitals:  31
+2024-12-03 07:49:23,969 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,969 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,969 - INFO - moving on ...
+2024-12-03 07:49:23,969 - INFO - task UUID: b9cc699a-80f8-4280-9731-23dee4d5a6a5...
+2024-12-03 07:49:23,969 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,969 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,969 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,970 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,971 - INFO - number of orbitals:  46
+2024-12-03 07:49:23,971 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,971 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,971 - INFO - moving on ...
+2024-12-03 07:49:23,971 - INFO - task UUID: dfd78a05-437d-4667-88d7-7e2a3384b816...
+2024-12-03 07:49:23,971 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,971 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,971 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,972 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,973 - INFO - number of orbitals:  46
+2024-12-03 07:49:23,973 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,973 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,973 - INFO - moving on ...
+2024-12-03 07:49:23,973 - INFO - task UUID: 35c1aee4-4ef3-4e18-bc2a-377cf45e8fa1...
+2024-12-03 07:49:23,973 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,973 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,973 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,974 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,975 - INFO - number of orbitals:  30
+2024-12-03 07:49:23,975 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,975 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,975 - INFO - moving on ...
+2024-12-03 07:49:23,975 - INFO - parsing ../problem_instances/problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json
+2024-12-03 07:49:23,975 - INFO - problem_instance UUID: 33c9a058-7a67-454c-856c-2519ba55b44d
+2024-12-03 07:49:23,975 - INFO - problem_instance short name: Fe_1
+2024-12-03 07:49:23,975 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,975 - INFO - task UUID: a7e26b10-bd6b-457c-978e-9050f6529007...
+2024-12-03 07:49:23,976 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,976 - INFO - number of orbitals:  54
+2024-12-03 07:49:23,976 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,976 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,976 - INFO - moving on ...
+2024-12-03 07:49:23,976 - INFO - task UUID: 6ab8d16c-b8f3-4780-b278-dad81646ca8c...
+2024-12-03 07:49:23,977 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,978 - INFO - number of orbitals:  88
+2024-12-03 07:49:23,978 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,978 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,978 - INFO - moving on ...
+2024-12-03 07:49:23,978 - INFO - parsing ../problem_instances/problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json
+2024-12-03 07:49:23,978 - INFO - problem_instance UUID: 02a8c4e9-9d15-4742-b4cc-7f47f69da0e5
+2024-12-03 07:49:23,978 - INFO - problem_instance short name: Cr_1
+2024-12-03 07:49:23,978 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,978 - INFO - task UUID: b24b71b9-971a-4aca-9fc0-7198d16ca9ed...
+2024-12-03 07:49:23,979 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,979 - INFO - number of orbitals:  54
+2024-12-03 07:49:23,979 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,979 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,979 - INFO - moving on ...
+2024-12-03 07:49:23,979 - INFO - task UUID: e604a906-55fa-4b3f-bf17-c24a30312b84...
+2024-12-03 07:49:23,980 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,980 - INFO - number of orbitals:  135
+2024-12-03 07:49:23,981 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,981 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,981 - INFO - moving on ...
+2024-12-03 07:49:23,981 - INFO - task UUID: f4b120e9-acd0-4c7c-89e2-cc082f52f5cf...
+2024-12-03 07:49:23,982 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,982 - INFO - number of orbitals:  88
+2024-12-03 07:49:23,982 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,982 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,982 - INFO - moving on ...
+2024-12-03 07:49:23,982 - INFO - parsing ../problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json
+2024-12-03 07:49:23,982 - INFO - problem_instance UUID: 3987b2dd-25bc-44e2-b516-dbc3f670a9c3
+2024-12-03 07:49:23,982 - INFO - problem_instance short name: c_o2_0
+2024-12-03 07:49:23,982 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,982 - INFO - task UUID: 615c9d78-2b84-4c7b-ab6b-ba05b188f50a...
+2024-12-03 07:49:23,983 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,983 - INFO - number of orbitals:  42
+2024-12-03 07:49:23,983 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,983 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,983 - INFO - moving on ...
+2024-12-03 07:49:23,984 - INFO - task UUID: a091c1a1-bde2-4a83-bf58-5010f7a8e1d4...
+2024-12-03 07:49:23,984 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,985 - INFO - number of orbitals:  90
+2024-12-03 07:49:23,985 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,985 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,985 - INFO - moving on ...
+2024-12-03 07:49:23,985 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
+2024-12-03 07:49:23,985 - INFO - problem_instance UUID: 42958a3e-8b35-4992-acd8-6711848066c1
+2024-12-03 07:49:23,985 - INFO - problem_instance short name: planted_solution_0006
+2024-12-03 07:49:23,985 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,985 - INFO - task UUID: d28f02ba-d43f-4df9-a01a-f1e8ac326e08...
+2024-12-03 07:49:23,986 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,986 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:23,986 - INFO - number of supporting files: 1
+2024-12-03 07:49:23,986 - INFO - supporting data file UUID: a4b9a6bd-4479-44b2-b172-642f74396781.
+2024-12-03 07:49:23,986 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz.
+2024-12-03 07:49:23,986 - INFO - assuming fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz is an FCIDUMP file.
+2024-12-03 07:49:23,990 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:23,991 - INFO - instance_data_object_uuid a4b9a6bd-4479-44b2-b172-642f74396781 is already in the feature database.  Skipping it!
+2024-12-03 07:49:23,991 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
+2024-12-03 07:49:23,991 - INFO - problem_instance UUID: bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8
+2024-12-03 07:49:23,991 - INFO - problem_instance short name: planted_solution_0010
+2024-12-03 07:49:23,991 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,991 - INFO - task UUID: 7cc1ed5c-0dcb-4315-9e51-2ae94b5cdd02...
+2024-12-03 07:49:23,992 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,992 - INFO - number of orbitals:  30
+2024-12-03 07:49:23,992 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:23,992 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:23,992 - INFO - moving on ...
+2024-12-03 07:49:23,992 - INFO - parsing ../problem_instances/problem_instance.cr_dimer.8ed1a800-a4c6-4bff-a6de-cb220554c42f.json
+2024-12-03 07:49:23,992 - INFO - problem_instance UUID: 8ed1a800-a4c6-4bff-a6de-cb220554c42f
+2024-12-03 07:49:23,992 - INFO - problem_instance short name: cr_dimer
+2024-12-03 07:49:23,993 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-03 07:49:23,993 - INFO - task UUID: 9030e9c9-0323-413c-a98e-aba16b180ba7...
+2024-12-03 07:49:23,993 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,993 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,993 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:23,994 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:23,994 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:23,994 - INFO - number of supporting files: 1
+2024-12-03 07:49:23,994 - INFO - supporting data file UUID: 3092dd74-660d-4c7a-9d43-16d1436e084b.
+2024-12-03 07:49:23,995 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz.
+2024-12-03 07:49:23,995 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz is an FCIDUMP file.
+2024-12-03 07:49:23,999 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:23,999 - INFO - instance_data_object_uuid 3092dd74-660d-4c7a-9d43-16d1436e084b is already in the feature database.  Skipping it!
+2024-12-03 07:49:23,999 - INFO - task UUID: c7c653b0-4440-4a36-a66b-8b81a9a351c7...
+2024-12-03 07:49:23,999 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:23,999 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:23,999 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,000 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,001 - INFO - number of orbitals:  26
+2024-12-03 07:49:24,001 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:24,001 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,001 - INFO - moving on ...
+2024-12-03 07:49:24,001 - INFO - task UUID: 82f35801-6276-4090-a9aa-b821d94708d4...
+2024-12-03 07:49:24,001 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,001 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,001 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,002 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,003 - INFO - number of orbitals:  68
+2024-12-03 07:49:24,003 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:24,003 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,003 - INFO - moving on ...
+2024-12-03 07:49:24,003 - INFO - task UUID: 362386c9-f0c2-483e-a64d-52208ab9bbc1...
+2024-12-03 07:49:24,003 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,003 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,003 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,004 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,005 - INFO - number of orbitals:  76
+2024-12-03 07:49:24,005 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:24,005 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,005 - INFO - moving on ...
+2024-12-03 07:49:24,005 - INFO - task UUID: 61ad4cfe-b057-4dd8-bd06-ed56347745c1...
+2024-12-03 07:49:24,005 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,005 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,005 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,006 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,007 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,007 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,007 - INFO - supporting data file UUID: cdf017c4-7c30-4274-9567-f5e55a6ba857.
+2024-12-03 07:49:24,007 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz.
+2024-12-03 07:49:24,007 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz is an FCIDUMP file.
+2024-12-03 07:49:24,011 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,011 - INFO - instance_data_object_uuid cdf017c4-7c30-4274-9567-f5e55a6ba857 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,011 - INFO - task UUID: fc25a232-d249-4e1c-a9ec-360cab33f779...
+2024-12-03 07:49:24,011 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,012 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,012 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,013 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,013 - INFO - number of orbitals:  26
+2024-12-03 07:49:24,013 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:24,013 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,013 - INFO - moving on ...
+2024-12-03 07:49:24,013 - INFO - task UUID: b99ec02f-b46a-43fe-8a87-1b3286e072d8...
+2024-12-03 07:49:24,013 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,014 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,014 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,015 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,015 - INFO - number of orbitals:  68
+2024-12-03 07:49:24,015 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:24,015 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,015 - INFO - moving on ...
+2024-12-03 07:49:24,016 - INFO - task UUID: 8874bf11-f594-41df-b8a0-d2a7441904a1...
+2024-12-03 07:49:24,016 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,016 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,016 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,017 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,017 - INFO - number of orbitals:  76
+2024-12-03 07:49:24,017 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:24,017 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,017 - INFO - moving on ...
+2024-12-03 07:49:24,017 - INFO - task UUID: 202e6184-1e7d-4c02-a82a-f588b6abf809...
+2024-12-03 07:49:24,017 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,018 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,018 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,019 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,019 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,019 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,019 - INFO - supporting data file UUID: 67acc90d-1a9e-49a7-98a1-8ca643dca272.
+2024-12-03 07:49:24,019 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz.
+2024-12-03 07:49:24,019 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz is an FCIDUMP file.
+2024-12-03 07:49:24,023 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,023 - INFO - instance_data_object_uuid 67acc90d-1a9e-49a7-98a1-8ca643dca272 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,024 - INFO - task UUID: 7c8f0a36-cda5-4b33-bb46-4e58a15b37a1...
+2024-12-03 07:49:24,024 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,024 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,024 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,025 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,025 - INFO - number of orbitals:  26
+2024-12-03 07:49:24,025 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:24,025 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,025 - INFO - moving on ...
+2024-12-03 07:49:24,026 - INFO - task UUID: cbab5937-5e2f-4f3f-819e-ede8b66d7238...
+2024-12-03 07:49:24,026 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,026 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,026 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,027 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,027 - INFO - number of orbitals:  68
+2024-12-03 07:49:24,027 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:24,027 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,028 - INFO - moving on ...
+2024-12-03 07:49:24,028 - INFO - task UUID: c28e09e1-5983-42f7-9ecb-b271438ebcc8...
+2024-12-03 07:49:24,028 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,028 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,028 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,029 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,029 - INFO - number of orbitals:  76
+2024-12-03 07:49:24,029 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:24,029 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,029 - INFO - moving on ...
+2024-12-03 07:49:24,029 - INFO - parsing ../problem_instances/problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json
+2024-12-03 07:49:24,030 - INFO - problem_instance UUID: 67f72316-2262-44fb-8c0a-e159e1cd0cf0
+2024-12-03 07:49:24,030 - INFO - problem_instance short name: Sc_0
+2024-12-03 07:49:24,030 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,030 - INFO - task UUID: fb87d637-aaab-4e8f-8898-4ecca8bd0fe0...
+2024-12-03 07:49:24,031 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,031 - INFO - number of orbitals:  54
+2024-12-03 07:49:24,031 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:24,031 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,031 - INFO - moving on ...
+2024-12-03 07:49:24,031 - INFO - task UUID: 96c6a0d7-8a1e-4189-a934-833b80ade346...
+2024-12-03 07:49:24,032 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,032 - INFO - number of orbitals:  135
+2024-12-03 07:49:24,032 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:24,032 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,032 - INFO - moving on ...
+2024-12-03 07:49:24,032 - INFO - task UUID: dc1da839-0ccc-434c-bf9c-a3874ffc3b1c...
+2024-12-03 07:49:24,033 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,033 - INFO - number of orbitals:  88
+2024-12-03 07:49:24,033 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:24,034 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,034 - INFO - moving on ...
+2024-12-03 07:49:24,034 - INFO - parsing ../problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-03 07:49:24,034 - INFO - problem_instance UUID: 7437abf0-1394-47ce-9218-d181f1732112
+2024-12-03 07:49:24,034 - INFO - problem_instance short name: ScO_0
+2024-12-03 07:49:24,034 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,034 - INFO - task UUID: 9fa4fc3a-b0b9-4eaa-99ee-0469ae5a511d...
+2024-12-03 07:49:24,035 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,035 - INFO - number of orbitals:  76
+2024-12-03 07:49:24,035 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:24,035 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,035 - INFO - moving on ...
+2024-12-03 07:49:24,035 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
+2024-12-03 07:49:24,035 - INFO - problem_instance UUID: 7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13
+2024-12-03 07:49:24,035 - INFO - problem_instance short name: planted_solution_0005
+2024-12-03 07:49:24,035 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,035 - INFO - task UUID: a41a284c-7baa-438e-9323-532091c7a78f...
+2024-12-03 07:49:24,036 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,036 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,037 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,037 - INFO - supporting data file UUID: 0ddeaaab-a6ef-436b-8189-290afa6408ea.
+2024-12-03 07:49:24,037 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz.
+2024-12-03 07:49:24,037 - INFO - assuming fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz is an FCIDUMP file.
+2024-12-03 07:49:24,041 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,041 - INFO - instance_data_object_uuid 0ddeaaab-a6ef-436b-8189-290afa6408ea is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,041 - INFO - parsing ../problem_instances/problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
+2024-12-03 07:49:24,041 - INFO - problem_instance UUID: 7213642b-5f16-48be-d5e5-2bc42ebb8526
+2024-12-03 07:49:24,041 - INFO - problem_instance short name: ru_mono
+2024-12-03 07:49:24,041 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,041 - INFO - task UUID: 5509795a-90ce-45d6-b03d-db956a5da5b2...
+2024-12-03 07:49:24,041 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,041 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,041 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,042 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,043 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,043 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,043 - INFO - supporting data file UUID: cb60079d-5a30-4e3a-89d5-dbe95822df5e.
+2024-12-03 07:49:24,043 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz.
+2024-12-03 07:49:24,043 - INFO - assuming fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz is an FCIDUMP file.
+2024-12-03 07:49:24,047 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,047 - INFO - instance_data_object_uuid cb60079d-5a30-4e3a-89d5-dbe95822df5e is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,047 - INFO - task UUID: bc3520b5-bf25-4a43-892c-8d7e9a690fe2...
+2024-12-03 07:49:24,047 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,047 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,047 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,048 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,049 - INFO - number of orbitals:  34
+2024-12-03 07:49:24,049 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:24,049 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,049 - INFO - moving on ...
+2024-12-03 07:49:24,049 - INFO - task UUID: d937e005-3688-4138-9465-426798087395...
+2024-12-03 07:49:24,049 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,049 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,049 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,050 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,051 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,051 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,051 - INFO - supporting data file UUID: 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.
+2024-12-03 07:49:24,051 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz.
+2024-12-03 07:49:24,051 - INFO - assuming fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz is an FCIDUMP file.
+2024-12-03 07:49:24,055 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,055 - INFO - instance_data_object_uuid 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,055 - INFO - task UUID: ace55695-1ca9-4153-8fd4-55ed6658cf8c...
+2024-12-03 07:49:24,055 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,055 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,055 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,056 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,057 - INFO - number of orbitals:  36
+2024-12-03 07:49:24,057 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:24,057 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,057 - INFO - moving on ...
+2024-12-03 07:49:24,057 - INFO - task UUID: dab492c3-27fe-4ac3-8c98-de2563caf66c...
+2024-12-03 07:49:24,057 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,057 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,057 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,058 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,059 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,059 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,059 - INFO - supporting data file UUID: 51f7d629-9a0e-4688-8562-59a5f0c0a404.
+2024-12-03 07:49:24,059 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz.
+2024-12-03 07:49:24,059 - INFO - assuming fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz is an FCIDUMP file.
+2024-12-03 07:49:24,063 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,063 - INFO - instance_data_object_uuid 51f7d629-9a0e-4688-8562-59a5f0c0a404 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,063 - INFO - task UUID: a475af8e-cb0b-4533-906d-a6b8eda313e7...
+2024-12-03 07:49:24,063 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,063 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,063 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,064 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,065 - INFO - number of orbitals:  34
+2024-12-03 07:49:24,065 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 07:49:24,065 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,065 - INFO - moving on ...
+2024-12-03 07:49:24,065 - INFO - parsing ../problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json
+2024-12-03 07:49:24,065 - INFO - problem_instance UUID: 3f141f05-532b-478d-b38a-2ae07baadc88
+2024-12-03 07:49:24,065 - INFO - problem_instance short name: na_cl_0
+2024-12-03 07:49:24,065 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,065 - INFO - task UUID: da831b60-89ce-4c01-96f9-c9f8a4512aab...
+2024-12-03 07:49:24,066 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,066 - INFO - number of orbitals:  36
+2024-12-03 07:49:24,066 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,067 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,067 - INFO - moving on ...
+2024-12-03 07:49:24,067 - INFO - task UUID: a2f9649f-0f47-4a5d-a6a7-b0bebc848797...
+2024-12-03 07:49:24,068 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,068 - INFO - number of orbitals:  118
+2024-12-03 07:49:24,068 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,068 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,068 - INFO - moving on ...
+2024-12-03 07:49:24,068 - INFO - task UUID: 01ec60f7-d38a-4c33-a498-659a388e10ee...
+2024-12-03 07:49:24,069 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,069 - INFO - number of orbitals:  68
+2024-12-03 07:49:24,069 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,069 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,069 - INFO - moving on ...
+2024-12-03 07:49:24,069 - INFO - parsing ../problem_instances/problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json
+2024-12-03 07:49:24,069 - INFO - problem_instance UUID: bcc86483-2a7e-4271-b6fc-238ef5e682f6
+2024-12-03 07:49:24,069 - INFO - problem_instance short name: VO_0
+2024-12-03 07:49:24,069 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,069 - INFO - task UUID: 63c089b2-1940-4301-89d6-93ecc98c07f1...
+2024-12-03 07:49:24,070 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,071 - INFO - number of orbitals:  76
+2024-12-03 07:49:24,071 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,071 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,071 - INFO - moving on ...
+2024-12-03 07:49:24,071 - INFO - parsing ../problem_instances/problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json
+2024-12-03 07:49:24,071 - INFO - problem_instance UUID: 3301a356-21a9-472b-8021-f02f4d2c9eec
+2024-12-03 07:49:24,071 - INFO - problem_instance short name: li2_0
+2024-12-03 07:49:24,071 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,071 - INFO - task UUID: e7d3b8bd-ff6c-44f6-8a9e-b9b75396cee0...
+2024-12-03 07:49:24,072 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,072 - INFO - number of orbitals:  28
+2024-12-03 07:49:24,072 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,072 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,072 - INFO - moving on ...
+2024-12-03 07:49:24,073 - INFO - task UUID: aaa24a30-ade6-44a6-b6aa-51bf54c31eef...
+2024-12-03 07:49:24,073 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,074 - INFO - number of orbitals:  110
+2024-12-03 07:49:24,074 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,074 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,074 - INFO - moving on ...
+2024-12-03 07:49:24,074 - INFO - task UUID: 410cd417-988a-4f7f-99ad-93dda7eacdcb...
+2024-12-03 07:49:24,075 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,075 - INFO - number of orbitals:  60
+2024-12-03 07:49:24,075 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,075 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,075 - INFO - moving on ...
+2024-12-03 07:49:24,075 - INFO - parsing ../problem_instances/problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json
+2024-12-03 07:49:24,075 - INFO - problem_instance UUID: 11c8be98-d9c9-40ea-8d88-ea8c555028f6
+2024-12-03 07:49:24,075 - INFO - problem_instance short name: Mn_1
+2024-12-03 07:49:24,075 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,075 - INFO - task UUID: 9d82f7d4-165d-4499-8add-361a770d1d44...
+2024-12-03 07:49:24,076 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,077 - INFO - number of orbitals:  54
+2024-12-03 07:49:24,077 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,077 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,077 - INFO - moving on ...
+2024-12-03 07:49:24,077 - INFO - task UUID: 29eecba9-3d4d-4672-8b19-475f53b2f1be...
+2024-12-03 07:49:24,078 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,078 - INFO - number of orbitals:  88
+2024-12-03 07:49:24,078 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,078 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,078 - INFO - moving on ...
+2024-12-03 07:49:24,078 - INFO - parsing ../problem_instances/problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json
+2024-12-03 07:49:24,078 - INFO - problem_instance UUID: 6d355019-13aa-41fc-a530-31d5f968ba22
+2024-12-03 07:49:24,078 - INFO - problem_instance short name: li_h_0
+2024-12-03 07:49:24,078 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,078 - INFO - task UUID: 92917287-d937-410c-bb70-c1f34224fab7...
+2024-12-03 07:49:24,079 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,079 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,080 - INFO - number of supporting files: 2
+2024-12-03 07:49:24,080 - INFO - supporting data file UUID: 9c6f0876-5690-4391-a98c-0347d111257e.
+2024-12-03 07:49:24,080 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz.
+2024-12-03 07:49:24,080 - INFO - assuming fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz is an FCIDUMP file.
+2024-12-03 07:49:24,084 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,084 - INFO - instance_data_object_uuid 9c6f0876-5690-4391-a98c-0347d111257e is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,084 - INFO - supporting data file UUID: 0be93350-ebd5-4fd0-bbbe-029a7cc7681b.
+2024-12-03 07:49:24,084 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk.
+2024-12-03 07:49:24,084 - INFO - assuming li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 07:49:24,084 - INFO - task UUID: 13b4bdcc-1cef-419a-92b1-156febff71d4...
+2024-12-03 07:49:24,085 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,085 - INFO - number of orbitals:  85
+2024-12-03 07:49:24,085 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,085 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,085 - INFO - moving on ...
+2024-12-03 07:49:24,085 - INFO - task UUID: d15db194-aa2d-4de9-8f86-fcffeb82f38b...
+2024-12-03 07:49:24,086 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,087 - INFO - number of orbitals:  44
+2024-12-03 07:49:24,087 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,087 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,087 - INFO - moving on ...
+2024-12-03 07:49:24,087 - INFO - parsing ../problem_instances/problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json
+2024-12-03 07:49:24,087 - INFO - problem_instance UUID: 55d0ed82-0560-4448-8459-c2ba00654d9d
+2024-12-03 07:49:24,087 - INFO - problem_instance short name: FeO_0
+2024-12-03 07:49:24,087 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,087 - INFO - task UUID: b8344eb5-f574-4198-b917-8312240ba288...
+2024-12-03 07:49:24,088 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,088 - INFO - number of orbitals:  76
+2024-12-03 07:49:24,088 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,088 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,088 - INFO - moving on ...
+2024-12-03 07:49:24,088 - INFO - parsing ../problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
+2024-12-03 07:49:24,089 - INFO - problem_instance UUID: dc8bdc56-5ebd-4996-6b81-81b1a06d8c76
+2024-12-03 07:49:24,089 - INFO - problem_instance short name: blue_dimer
+2024-12-03 07:49:24,089 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,089 - INFO - task UUID: 9da97ef6-4bad-4c82-8576-9b8e539a7ba8...
+2024-12-03 07:49:24,089 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,089 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,089 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,090 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,091 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,091 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,091 - INFO - supporting data file UUID: 46967cfc-d867-40e8-bef0-9655c46cef29.
+2024-12-03 07:49:24,091 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz.
+2024-12-03 07:49:24,091 - INFO - assuming fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz is an FCIDUMP file.
+2024-12-03 07:49:24,095 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,095 - INFO - instance_data_object_uuid 46967cfc-d867-40e8-bef0-9655c46cef29 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,095 - INFO - task UUID: f20db1b1-86e3-4ddf-96ff-a6d37f331935...
+2024-12-03 07:49:24,095 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,095 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,095 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,096 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,097 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,097 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,097 - INFO - supporting data file UUID: 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.
+2024-12-03 07:49:24,097 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz.
+2024-12-03 07:49:24,097 - INFO - assuming fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz is an FCIDUMP file.
+2024-12-03 07:49:24,101 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,101 - INFO - instance_data_object_uuid 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,101 - INFO - task UUID: 742be33c-0982-4b06-b324-1d86242e28d9...
+2024-12-03 07:49:24,101 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,101 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,101 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,102 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,103 - INFO - number of orbitals:  34
+2024-12-03 07:49:24,103 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,103 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,103 - INFO - moving on ...
+2024-12-03 07:49:24,103 - INFO - task UUID: 3b49563d-948a-4ecb-84a0-d3c0c2c0d217...
+2024-12-03 07:49:24,103 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,103 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,103 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,104 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,105 - INFO - number of orbitals:  36
+2024-12-03 07:49:24,105 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,105 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,105 - INFO - moving on ...
+2024-12-03 07:49:24,105 - INFO - task UUID: 950da653-13ce-4cd7-95d8-5045ab03d4bc...
+2024-12-03 07:49:24,105 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,105 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,105 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,106 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,107 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,107 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,107 - INFO - supporting data file UUID: a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.
+2024-12-03 07:49:24,107 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz.
+2024-12-03 07:49:24,107 - INFO - assuming fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz is an FCIDUMP file.
+2024-12-03 07:49:24,111 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,111 - INFO - instance_data_object_uuid a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,111 - INFO - task UUID: 13821f5c-78a6-485c-9006-a17a234cde9f...
+2024-12-03 07:49:24,111 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,111 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,111 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,112 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,113 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,113 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,113 - INFO - supporting data file UUID: d9707874-28d5-48b6-824e-a2e6c8753437.
+2024-12-03 07:49:24,113 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz.
+2024-12-03 07:49:24,113 - INFO - assuming fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz is an FCIDUMP file.
+2024-12-03 07:49:24,117 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,117 - INFO - instance_data_object_uuid d9707874-28d5-48b6-824e-a2e6c8753437 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,117 - INFO - task UUID: 765594e5-44ac-41a2-89a7-f2ac03536379...
+2024-12-03 07:49:24,117 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,117 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,117 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,118 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,119 - INFO - number of orbitals:  34
+2024-12-03 07:49:24,119 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,119 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,119 - INFO - moving on ...
+2024-12-03 07:49:24,119 - INFO - task UUID: 858b9683-fc6c-4ebe-8c33-27f0d848f24f...
+2024-12-03 07:49:24,119 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,119 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,119 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,120 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,121 - INFO - number of orbitals:  36
+2024-12-03 07:49:24,121 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,121 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,121 - INFO - moving on ...
+2024-12-03 07:49:24,121 - INFO - task UUID: 1a013e9f-7eab-4a1b-b486-1d9e2d99e754...
+2024-12-03 07:49:24,121 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,121 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,121 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,122 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,123 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,123 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,123 - INFO - supporting data file UUID: 6bf3207c-664b-4ed3-8e74-82b42e277234.
+2024-12-03 07:49:24,123 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz.
+2024-12-03 07:49:24,123 - INFO - assuming fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz is an FCIDUMP file.
+2024-12-03 07:49:24,127 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,127 - INFO - instance_data_object_uuid 6bf3207c-664b-4ed3-8e74-82b42e277234 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,127 - INFO - task UUID: 001a0d11-165a-49c5-a334-643023029f40...
+2024-12-03 07:49:24,127 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,127 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,127 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,128 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,129 - INFO - number of orbitals:  28
+2024-12-03 07:49:24,129 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,129 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,129 - INFO - moving on ...
+2024-12-03 07:49:24,129 - INFO - task UUID: 1c9508e3-b9fe-44f1-ae58-c6339ef43f47...
+2024-12-03 07:49:24,129 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,129 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,129 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,131 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,131 - INFO - number of orbitals:  34
+2024-12-03 07:49:24,131 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,131 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,131 - INFO - moving on ...
+2024-12-03 07:49:24,131 - INFO - task UUID: 6713517a-ab65-4381-aae1-0839dcd6c1a0...
+2024-12-03 07:49:24,131 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,131 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,131 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,133 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,133 - INFO - number of orbitals:  36
+2024-12-03 07:49:24,133 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,133 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,133 - INFO - moving on ...
+2024-12-03 07:49:24,133 - INFO - parsing ../problem_instances/problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json
+2024-12-03 07:49:24,133 - INFO - problem_instance UUID: 68f1a091-8652-4095-ba31-56f0e02e27d3
+2024-12-03 07:49:24,133 - INFO - problem_instance short name: si_o_0
+2024-12-03 07:49:24,134 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,134 - INFO - task UUID: 88a6b9fd-e159-4059-9ee5-ba718fd624dc...
+2024-12-03 07:49:24,135 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,135 - INFO - number of orbitals:  32
+2024-12-03 07:49:24,135 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,135 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,135 - INFO - moving on ...
+2024-12-03 07:49:24,135 - INFO - task UUID: cca08104-f5f6-407f-9c62-faadc8f29bec...
+2024-12-03 07:49:24,136 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,136 - INFO - number of orbitals:  114
+2024-12-03 07:49:24,136 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,136 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,136 - INFO - moving on ...
+2024-12-03 07:49:24,136 - INFO - task UUID: 8aa559b0-3aae-4850-a2d7-14e037ce26c0...
+2024-12-03 07:49:24,137 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,138 - INFO - number of orbitals:  64
+2024-12-03 07:49:24,138 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,138 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,138 - INFO - moving on ...
+2024-12-03 07:49:24,138 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
+2024-12-03 07:49:24,138 - INFO - problem_instance UUID: a37c86c0-1937-4f05-83ab-08a5fd104b7e
+2024-12-03 07:49:24,138 - INFO - problem_instance short name: planted_solution_0003
+2024-12-03 07:49:24,138 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,138 - INFO - task UUID: 472bbfb1-c081-4df6-b966-32ce1194ab8c...
+2024-12-03 07:49:24,139 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,139 - INFO - number of orbitals:  31
+2024-12-03 07:49:24,139 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,139 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,139 - INFO - moving on ...
+2024-12-03 07:49:24,139 - INFO - parsing ../problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json
+2024-12-03 07:49:24,139 - INFO - problem_instance UUID: 7ca1486c-06a5-47c1-b8ab-eab491ffc68b
+2024-12-03 07:49:24,139 - INFO - problem_instance short name: c_h2_singlet_0
+2024-12-03 07:49:24,139 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,139 - INFO - task UUID: 5f0ac7ac-1dcc-46a6-bfa0-6e76c73a0bdd...
+2024-12-03 07:49:24,140 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,141 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,141 - INFO - number of supporting files: 2
+2024-12-03 07:49:24,141 - INFO - supporting data file UUID: 290cfb48-dbdd-4915-bbaf-b0bc69fa070c.
+2024-12-03 07:49:24,141 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz.
+2024-12-03 07:49:24,141 - INFO - assuming fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz is an FCIDUMP file.
+2024-12-03 07:49:24,145 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,145 - INFO - instance_data_object_uuid 290cfb48-dbdd-4915-bbaf-b0bc69fa070c is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,145 - INFO - supporting data file UUID: c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.
+2024-12-03 07:49:24,145 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk.
+2024-12-03 07:49:24,145 - INFO - assuming c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 07:49:24,145 - INFO - task UUID: 6a16e45d-545d-4827-9617-3c83fb323a97...
+2024-12-03 07:49:24,146 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,146 - INFO - number of orbitals:  115
+2024-12-03 07:49:24,146 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,146 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,146 - INFO - moving on ...
+2024-12-03 07:49:24,146 - INFO - task UUID: 8fa0ddcf-9b98-4144-8250-522f38c28b02...
+2024-12-03 07:49:24,147 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,148 - INFO - number of orbitals:  58
+2024-12-03 07:49:24,148 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,148 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,148 - INFO - moving on ...
+2024-12-03 07:49:24,148 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
+2024-12-03 07:49:24,148 - INFO - problem_instance UUID: bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8
+2024-12-03 07:49:24,148 - INFO - problem_instance short name: planted_solution_0010
+2024-12-03 07:49:24,148 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,148 - INFO - task UUID: 7cc1ed5c-0dcb-4315-9e51-2ae94b5cdd02...
+2024-12-03 07:49:24,149 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,149 - INFO - number of orbitals:  30
+2024-12-03 07:49:24,149 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,149 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,149 - INFO - moving on ...
+2024-12-03 07:49:24,149 - INFO - parsing ../problem_instances/problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json
+2024-12-03 07:49:24,149 - INFO - problem_instance UUID: 67f72316-2262-44fb-8c0a-e159e1cd0cf0
+2024-12-03 07:49:24,149 - INFO - problem_instance short name: Sc_0
+2024-12-03 07:49:24,149 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,150 - INFO - task UUID: fb87d637-aaab-4e8f-8898-4ecca8bd0fe0...
+2024-12-03 07:49:24,151 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,151 - INFO - number of orbitals:  54
+2024-12-03 07:49:24,151 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,151 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,151 - INFO - moving on ...
+2024-12-03 07:49:24,151 - INFO - task UUID: 96c6a0d7-8a1e-4189-a934-833b80ade346...
+2024-12-03 07:49:24,152 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,152 - INFO - number of orbitals:  135
+2024-12-03 07:49:24,152 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,152 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,152 - INFO - moving on ...
+2024-12-03 07:49:24,152 - INFO - task UUID: dc1da839-0ccc-434c-bf9c-a3874ffc3b1c...
+2024-12-03 07:49:24,153 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,153 - INFO - number of orbitals:  88
+2024-12-03 07:49:24,153 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,153 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,153 - INFO - moving on ...
+2024-12-03 07:49:24,154 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
+2024-12-03 07:49:24,154 - INFO - problem_instance UUID: 00043d56-ed63-4266-907c-99c95c51b9db
+2024-12-03 07:49:24,154 - INFO - problem_instance short name: planted_solution_0002
+2024-12-03 07:49:24,154 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,154 - INFO - task UUID: 0deae366-42de-4081-914d-db85c6b47168...
+2024-12-03 07:49:24,155 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,155 - INFO - number of orbitals:  69
+2024-12-03 07:49:24,155 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,155 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,155 - INFO - moving on ...
+2024-12-03 07:49:24,155 - INFO - parsing ../problem_instances/problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json
+2024-12-03 07:49:24,155 - INFO - problem_instance UUID: 586ce6a9-1876-459e-9b6c-be8bb1c4d1a5
+2024-12-03 07:49:24,155 - INFO - problem_instance short name: h_cl_0
+2024-12-03 07:49:24,155 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,155 - INFO - task UUID: fa3bc2a8-8067-4088-909a-2ddfa655ebfb...
+2024-12-03 07:49:24,156 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,156 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,156 - INFO - number of supporting files: 2
+2024-12-03 07:49:24,157 - INFO - supporting data file UUID: 5373214f-f344-4bdb-8840-5acf3b4c07c2.
+2024-12-03 07:49:24,157 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz.
+2024-12-03 07:49:24,157 - INFO - assuming fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz is an FCIDUMP file.
+2024-12-03 07:49:24,161 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,161 - INFO - instance_data_object_uuid 5373214f-f344-4bdb-8840-5acf3b4c07c2 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,161 - INFO - supporting data file UUID: 9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.
+2024-12-03 07:49:24,161 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk.
+2024-12-03 07:49:24,161 - INFO - assuming h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 07:49:24,161 - INFO - task UUID: 8f39fc4f-91dc-4f67-ab5c-00e8ffc866c4...
+2024-12-03 07:49:24,162 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,162 - INFO - number of orbitals:  89
+2024-12-03 07:49:24,162 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,162 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,162 - INFO - moving on ...
+2024-12-03 07:49:24,163 - INFO - task UUID: f0637f33-3c53-4f01-8cf7-cfd9c6f39a51...
+2024-12-03 07:49:24,163 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,164 - INFO - number of orbitals:  48
+2024-12-03 07:49:24,164 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,164 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,164 - INFO - moving on ...
+2024-12-03 07:49:24,164 - INFO - parsing ../problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json
+2024-12-03 07:49:24,164 - INFO - problem_instance UUID: e2212cdf-adef-454a-b218-05041d723c55
+2024-12-03 07:49:24,164 - INFO - problem_instance short name: MnO_0
+2024-12-03 07:49:24,164 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,164 - INFO - task UUID: f0ee8150-86e2-4f9e-ae35-95af38f3c69e...
+2024-12-03 07:49:24,165 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,165 - INFO - number of orbitals:  76
+2024-12-03 07:49:24,165 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,165 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,165 - INFO - moving on ...
+2024-12-03 07:49:24,165 - INFO - parsing ../problem_instances/problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json
+2024-12-03 07:49:24,165 - INFO - problem_instance UUID: f90280cc-c860-4ff1-a9ec-4841cec989f7
+2024-12-03 07:49:24,166 - INFO - problem_instance short name: c_s_0
+2024-12-03 07:49:24,166 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,166 - INFO - task UUID: 886855d3-f1a7-4004-a736-417360e81d0a...
+2024-12-03 07:49:24,167 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,167 - INFO - number of orbitals:  32
+2024-12-03 07:49:24,167 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,167 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,167 - INFO - moving on ...
+2024-12-03 07:49:24,167 - INFO - task UUID: 57830810-1133-4c19-9a19-30183dd86a9f...
+2024-12-03 07:49:24,168 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,168 - INFO - number of orbitals:  64
+2024-12-03 07:49:24,168 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,168 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,168 - INFO - moving on ...
+2024-12-03 07:49:24,169 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
+2024-12-03 07:49:24,169 - INFO - problem_instance UUID: 42958a3e-8b35-4992-acd8-6711848066c1
+2024-12-03 07:49:24,169 - INFO - problem_instance short name: planted_solution_0006
+2024-12-03 07:49:24,169 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,169 - INFO - task UUID: d28f02ba-d43f-4df9-a01a-f1e8ac326e08...
+2024-12-03 07:49:24,170 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,170 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,171 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,171 - INFO - supporting data file UUID: a4b9a6bd-4479-44b2-b172-642f74396781.
+2024-12-03 07:49:24,171 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz.
+2024-12-03 07:49:24,171 - INFO - assuming fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz is an FCIDUMP file.
+2024-12-03 07:49:24,176 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,176 - INFO - instance_data_object_uuid a4b9a6bd-4479-44b2-b172-642f74396781 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,176 - INFO - parsing ../problem_instances/problem_instance.cr_dimer.8ed1a800-a4c6-4bff-a6de-cb220554c42f.json
+2024-12-03 07:49:24,177 - INFO - problem_instance UUID: 8ed1a800-a4c6-4bff-a6de-cb220554c42f
+2024-12-03 07:49:24,177 - INFO - problem_instance short name: cr_dimer
+2024-12-03 07:49:24,177 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,177 - INFO - task UUID: 9030e9c9-0323-413c-a98e-aba16b180ba7...
+2024-12-03 07:49:24,177 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,177 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,177 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,179 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,179 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,180 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,180 - INFO - supporting data file UUID: 3092dd74-660d-4c7a-9d43-16d1436e084b.
+2024-12-03 07:49:24,180 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz.
+2024-12-03 07:49:24,180 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz is an FCIDUMP file.
+2024-12-03 07:49:24,185 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,186 - INFO - instance_data_object_uuid 3092dd74-660d-4c7a-9d43-16d1436e084b is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,186 - INFO - task UUID: c7c653b0-4440-4a36-a66b-8b81a9a351c7...
+2024-12-03 07:49:24,186 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,186 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,186 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,187 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,188 - INFO - number of orbitals:  26
+2024-12-03 07:49:24,188 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,188 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,188 - INFO - moving on ...
+2024-12-03 07:49:24,189 - INFO - task UUID: 82f35801-6276-4090-a9aa-b821d94708d4...
+2024-12-03 07:49:24,189 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,189 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,189 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,190 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,191 - INFO - number of orbitals:  68
+2024-12-03 07:49:24,191 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,191 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,191 - INFO - moving on ...
+2024-12-03 07:49:24,192 - INFO - task UUID: 362386c9-f0c2-483e-a64d-52208ab9bbc1...
+2024-12-03 07:49:24,192 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,192 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,192 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,193 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,194 - INFO - number of orbitals:  76
+2024-12-03 07:49:24,194 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,194 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,194 - INFO - moving on ...
+2024-12-03 07:49:24,194 - INFO - task UUID: 61ad4cfe-b057-4dd8-bd06-ed56347745c1...
+2024-12-03 07:49:24,194 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,195 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,195 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,196 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,197 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,197 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,197 - INFO - supporting data file UUID: cdf017c4-7c30-4274-9567-f5e55a6ba857.
+2024-12-03 07:49:24,197 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz.
+2024-12-03 07:49:24,197 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz is an FCIDUMP file.
+2024-12-03 07:49:24,204 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,204 - INFO - instance_data_object_uuid cdf017c4-7c30-4274-9567-f5e55a6ba857 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,204 - INFO - task UUID: fc25a232-d249-4e1c-a9ec-360cab33f779...
+2024-12-03 07:49:24,204 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,204 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,205 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,206 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,207 - INFO - number of orbitals:  26
+2024-12-03 07:49:24,207 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,207 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,207 - INFO - moving on ...
+2024-12-03 07:49:24,207 - INFO - task UUID: b99ec02f-b46a-43fe-8a87-1b3286e072d8...
+2024-12-03 07:49:24,207 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,208 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,208 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,209 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,210 - INFO - number of orbitals:  68
+2024-12-03 07:49:24,210 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,210 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,210 - INFO - moving on ...
+2024-12-03 07:49:24,210 - INFO - task UUID: 8874bf11-f594-41df-b8a0-d2a7441904a1...
+2024-12-03 07:49:24,211 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,211 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,211 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,212 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,213 - INFO - number of orbitals:  76
+2024-12-03 07:49:24,213 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,213 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,213 - INFO - moving on ...
+2024-12-03 07:49:24,213 - INFO - task UUID: 202e6184-1e7d-4c02-a82a-f588b6abf809...
+2024-12-03 07:49:24,213 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,214 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,214 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,215 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,216 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,216 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,216 - INFO - supporting data file UUID: 67acc90d-1a9e-49a7-98a1-8ca643dca272.
+2024-12-03 07:49:24,216 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz.
+2024-12-03 07:49:24,216 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz is an FCIDUMP file.
+2024-12-03 07:49:24,222 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,222 - INFO - instance_data_object_uuid 67acc90d-1a9e-49a7-98a1-8ca643dca272 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,223 - INFO - task UUID: 7c8f0a36-cda5-4b33-bb46-4e58a15b37a1...
+2024-12-03 07:49:24,223 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,223 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,223 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,224 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,225 - INFO - number of orbitals:  26
+2024-12-03 07:49:24,225 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,225 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,225 - INFO - moving on ...
+2024-12-03 07:49:24,225 - INFO - task UUID: cbab5937-5e2f-4f3f-819e-ede8b66d7238...
+2024-12-03 07:49:24,226 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,226 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,226 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,227 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,228 - INFO - number of orbitals:  68
+2024-12-03 07:49:24,228 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,228 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,228 - INFO - moving on ...
+2024-12-03 07:49:24,228 - INFO - task UUID: c28e09e1-5983-42f7-9ecb-b271438ebcc8...
+2024-12-03 07:49:24,228 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,228 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,228 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,229 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,230 - INFO - number of orbitals:  76
+2024-12-03 07:49:24,230 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,230 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,230 - INFO - moving on ...
+2024-12-03 07:49:24,230 - INFO - parsing ../problem_instances/problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json
+2024-12-03 07:49:24,230 - INFO - problem_instance UUID: e48e7467-1fcd-478b-a599-f4ce881c57b9
+2024-12-03 07:49:24,230 - INFO - problem_instance short name: li_f_0
+2024-12-03 07:49:24,230 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,231 - INFO - task UUID: 80043b93-039c-4d5a-abcb-84b8f25f7abb...
+2024-12-03 07:49:24,232 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,232 - INFO - number of orbitals:  28
+2024-12-03 07:49:24,232 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,232 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,232 - INFO - moving on ...
+2024-12-03 07:49:24,232 - INFO - task UUID: 0485949f-722c-49ee-a748-eec54801f021...
+2024-12-03 07:49:24,233 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,233 - INFO - number of orbitals:  110
+2024-12-03 07:49:24,233 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,233 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,233 - INFO - moving on ...
+2024-12-03 07:49:24,233 - INFO - task UUID: b80345ff-5df9-4fb3-86ab-0a25188b296d...
+2024-12-03 07:49:24,234 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,234 - INFO - number of orbitals:  60
+2024-12-03 07:49:24,234 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,235 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,235 - INFO - moving on ...
+2024-12-03 07:49:24,235 - INFO - parsing ../problem_instances/problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json
+2024-12-03 07:49:24,235 - INFO - problem_instance UUID: d712afaf-6ec4-42d9-b5fd-1edee3ec1046
+2024-12-03 07:49:24,235 - INFO - problem_instance short name: O_1
+2024-12-03 07:49:24,235 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,235 - INFO - task UUID: 752966e5-7de7-4506-82ae-6b22cd54b1c1...
+2024-12-03 07:49:24,236 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,236 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,236 - INFO - number of supporting files: 2
+2024-12-03 07:49:24,236 - INFO - supporting data file UUID: 0767fb16-25bd-4f1c-b134-6b536191b36e.
+2024-12-03 07:49:24,236 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz.
+2024-12-03 07:49:24,236 - INFO - assuming fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz is an FCIDUMP file.
+2024-12-03 07:49:24,240 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,240 - INFO - instance_data_object_uuid 0767fb16-25bd-4f1c-b134-6b536191b36e is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,240 - INFO - supporting data file UUID: db942588-339b-4fb6-a293-f853ebb812d7.
+2024-12-03 07:49:24,240 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk.
+2024-12-03 07:49:24,240 - INFO - assuming O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 07:49:24,240 - INFO - task UUID: 64122cc6-e1bb-4c11-8d00-2189d27194f1...
+2024-12-03 07:49:24,241 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,242 - INFO - number of orbitals:  79
+2024-12-03 07:49:24,242 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,242 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,242 - INFO - moving on ...
+2024-12-03 07:49:24,242 - INFO - task UUID: f9bdbb3b-91b6-43f3-93ca-bef1e10d3835...
+2024-12-03 07:49:24,243 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,243 - INFO - number of orbitals:  45
+2024-12-03 07:49:24,243 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,243 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,243 - INFO - moving on ...
+2024-12-03 07:49:24,243 - INFO - parsing ../problem_instances/problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
+2024-12-03 07:49:24,243 - INFO - problem_instance UUID: 7213642b-5f16-48be-d5e5-2bc42ebb8526
+2024-12-03 07:49:24,243 - INFO - problem_instance short name: ru_mono
+2024-12-03 07:49:24,243 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,243 - INFO - task UUID: 5509795a-90ce-45d6-b03d-db956a5da5b2...
+2024-12-03 07:49:24,243 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,244 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,244 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,245 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,245 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,245 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,245 - INFO - supporting data file UUID: cb60079d-5a30-4e3a-89d5-dbe95822df5e.
+2024-12-03 07:49:24,245 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz.
+2024-12-03 07:49:24,245 - INFO - assuming fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz is an FCIDUMP file.
+2024-12-03 07:49:24,249 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,249 - INFO - instance_data_object_uuid cb60079d-5a30-4e3a-89d5-dbe95822df5e is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,249 - INFO - task UUID: bc3520b5-bf25-4a43-892c-8d7e9a690fe2...
+2024-12-03 07:49:24,249 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,250 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,250 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,250 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,251 - INFO - number of orbitals:  34
+2024-12-03 07:49:24,251 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,251 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,251 - INFO - moving on ...
+2024-12-03 07:49:24,251 - INFO - task UUID: d937e005-3688-4138-9465-426798087395...
+2024-12-03 07:49:24,251 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,251 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,251 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,252 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,253 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,253 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,253 - INFO - supporting data file UUID: 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.
+2024-12-03 07:49:24,253 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz.
+2024-12-03 07:49:24,253 - INFO - assuming fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz is an FCIDUMP file.
+2024-12-03 07:49:24,257 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,257 - INFO - instance_data_object_uuid 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,257 - INFO - task UUID: ace55695-1ca9-4153-8fd4-55ed6658cf8c...
+2024-12-03 07:49:24,257 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,257 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,257 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,258 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,259 - INFO - number of orbitals:  36
+2024-12-03 07:49:24,259 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,259 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,259 - INFO - moving on ...
+2024-12-03 07:49:24,259 - INFO - task UUID: dab492c3-27fe-4ac3-8c98-de2563caf66c...
+2024-12-03 07:49:24,259 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,259 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,259 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,260 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,261 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,261 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,261 - INFO - supporting data file UUID: 51f7d629-9a0e-4688-8562-59a5f0c0a404.
+2024-12-03 07:49:24,261 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz.
+2024-12-03 07:49:24,261 - INFO - assuming fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz is an FCIDUMP file.
+2024-12-03 07:49:24,265 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,265 - INFO - instance_data_object_uuid 51f7d629-9a0e-4688-8562-59a5f0c0a404 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,265 - INFO - task UUID: a475af8e-cb0b-4533-906d-a6b8eda313e7...
+2024-12-03 07:49:24,265 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,265 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,265 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,266 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,267 - INFO - number of orbitals:  34
+2024-12-03 07:49:24,267 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,267 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,267 - INFO - moving on ...
+2024-12-03 07:49:24,267 - INFO - parsing ../problem_instances/problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json
+2024-12-03 07:49:24,267 - INFO - problem_instance UUID: 2140edd4-8eb3-4270-b753-278334998e3d
+2024-12-03 07:49:24,267 - INFO - problem_instance short name: CrO_0
+2024-12-03 07:49:24,267 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,267 - INFO - task UUID: e0101b06-dfd6-4caa-8580-a9815b225204...
+2024-12-03 07:49:24,268 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,268 - INFO - number of orbitals:  76
+2024-12-03 07:49:24,268 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,269 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,269 - INFO - moving on ...
+2024-12-03 07:49:24,269 - INFO - parsing ../problem_instances/problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json
+2024-12-03 07:49:24,269 - INFO - problem_instance UUID: bc202949-d76c-4962-b937-5c12b298b8b4
+2024-12-03 07:49:24,269 - INFO - problem_instance short name: Mn_0
+2024-12-03 07:49:24,269 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,269 - INFO - task UUID: 289f5dfe-e6d5-48a3-a6ae-25088321d3c6...
+2024-12-03 07:49:24,270 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,270 - INFO - number of orbitals:  54
+2024-12-03 07:49:24,270 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,270 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,270 - INFO - moving on ...
+2024-12-03 07:49:24,270 - INFO - task UUID: 24f12fad-130e-44fc-8b07-bc26c5a3d878...
+2024-12-03 07:49:24,271 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,271 - INFO - number of orbitals:  88
+2024-12-03 07:49:24,271 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,271 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,271 - INFO - moving on ...
+2024-12-03 07:49:24,271 - INFO - parsing ../problem_instances/problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json
+2024-12-03 07:49:24,272 - INFO - problem_instance UUID: 33c9a058-7a67-454c-856c-2519ba55b44d
+2024-12-03 07:49:24,272 - INFO - problem_instance short name: Fe_1
+2024-12-03 07:49:24,272 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,272 - INFO - task UUID: a7e26b10-bd6b-457c-978e-9050f6529007...
+2024-12-03 07:49:24,273 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,273 - INFO - number of orbitals:  54
+2024-12-03 07:49:24,273 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,273 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,273 - INFO - moving on ...
+2024-12-03 07:49:24,273 - INFO - task UUID: 6ab8d16c-b8f3-4780-b278-dad81646ca8c...
+2024-12-03 07:49:24,274 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,274 - INFO - number of orbitals:  88
+2024-12-03 07:49:24,274 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,274 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,274 - INFO - moving on ...
+2024-12-03 07:49:24,274 - INFO - parsing ../problem_instances/problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json
+2024-12-03 07:49:24,274 - INFO - problem_instance UUID: c1e4c7dd-2dc4-4dd0-889d-fb34f602965a
+2024-12-03 07:49:24,275 - INFO - problem_instance short name: Ti_0
+2024-12-03 07:49:24,275 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,275 - INFO - task UUID: ab61c91a-68ea-401f-a3ad-392e83ee802e...
+2024-12-03 07:49:24,276 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,276 - INFO - number of orbitals:  54
+2024-12-03 07:49:24,276 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,276 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,276 - INFO - moving on ...
+2024-12-03 07:49:24,276 - INFO - task UUID: 0c023ffe-8453-4f5f-b29e-7863589fb191...
+2024-12-03 07:49:24,277 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,277 - INFO - number of orbitals:  88
+2024-12-03 07:49:24,277 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,277 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,277 - INFO - moving on ...
+2024-12-03 07:49:24,277 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
+2024-12-03 07:49:24,277 - INFO - problem_instance UUID: 3d3b9e8a-7842-4ca1-bd82-eddb9804972d
+2024-12-03 07:49:24,277 - INFO - problem_instance short name: planted_solution_0001
+2024-12-03 07:49:24,277 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,277 - INFO - task UUID: be3812d3-5975-4736-8a23-96d64e50e66a...
+2024-12-03 07:49:24,278 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,279 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,279 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,279 - INFO - supporting data file UUID: 3add17d8-cb86-4ae5-8474-96d272269d80.
+2024-12-03 07:49:24,279 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz.
+2024-12-03 07:49:24,279 - INFO - assuming fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz is an FCIDUMP file.
+2024-12-03 07:49:24,282 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,283 - INFO - instance_data_object_uuid 3add17d8-cb86-4ae5-8474-96d272269d80 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,283 - INFO - parsing ../problem_instances/problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
+2024-12-03 07:49:24,283 - INFO - problem_instance UUID: 8a3787cc-d3d0-42a8-d9a9-7de2aed45208
+2024-12-03 07:49:24,283 - INFO - problem_instance short name: mo_n2_pincer
+2024-12-03 07:49:24,283 - INFO - contains 16 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,283 - INFO - task UUID: aaae8d93-cb88-41ee-8f11-c70cc9b0d7fb...
+2024-12-03 07:49:24,283 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,283 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,283 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,284 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,285 - INFO - number of orbitals:  55
+2024-12-03 07:49:24,285 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,285 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,285 - INFO - moving on ...
+2024-12-03 07:49:24,285 - INFO - task UUID: 5547bb48-fac6-4426-91ad-c4853ce421aa...
+2024-12-03 07:49:24,285 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,285 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,285 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,286 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,287 - INFO - number of orbitals:  70
+2024-12-03 07:49:24,287 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,287 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,287 - INFO - moving on ...
+2024-12-03 07:49:24,287 - INFO - task UUID: db75bf65-181b-40c2-b978-26453437c2b0...
+2024-12-03 07:49:24,287 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,287 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,287 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,288 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,289 - INFO - number of orbitals:  55
+2024-12-03 07:49:24,289 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,289 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,289 - INFO - moving on ...
+2024-12-03 07:49:24,289 - INFO - task UUID: ab482d50-9a85-48d9-aa17-83dcbb38614b...
+2024-12-03 07:49:24,289 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,289 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,289 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,290 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,291 - INFO - number of orbitals:  69
+2024-12-03 07:49:24,291 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,291 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,291 - INFO - moving on ...
+2024-12-03 07:49:24,291 - INFO - task UUID: b628f4be-582f-4f23-96eb-c8b9e0005e4a...
+2024-12-03 07:49:24,291 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,291 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,291 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,292 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,292 - INFO - number of orbitals:  31
+2024-12-03 07:49:24,292 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,293 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,293 - INFO - moving on ...
+2024-12-03 07:49:24,293 - INFO - task UUID: c436c481-00d1-49ec-8d0e-0a5e83a8df19...
+2024-12-03 07:49:24,293 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,293 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,293 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,294 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,294 - INFO - number of orbitals:  45
+2024-12-03 07:49:24,294 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,294 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,294 - INFO - moving on ...
+2024-12-03 07:49:24,294 - INFO - task UUID: 349e9cbe-d675-411f-b6b8-be846c27902c...
+2024-12-03 07:49:24,294 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,295 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,295 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,296 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,296 - INFO - number of orbitals:  55
+2024-12-03 07:49:24,296 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,296 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,296 - INFO - moving on ...
+2024-12-03 07:49:24,296 - INFO - task UUID: 3eccbccf-e84a-44b9-b775-cef772cd84f0...
+2024-12-03 07:49:24,296 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,296 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,296 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,297 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,298 - INFO - number of orbitals:  69
+2024-12-03 07:49:24,298 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,298 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,298 - INFO - moving on ...
+2024-12-03 07:49:24,298 - INFO - task UUID: 4c240146-6b8b-4fa5-88e4-41cbd39c8ac3...
+2024-12-03 07:49:24,298 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,298 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,298 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,299 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,300 - INFO - number of orbitals:  31
+2024-12-03 07:49:24,300 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,300 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,300 - INFO - moving on ...
+2024-12-03 07:49:24,300 - INFO - task UUID: c582e543-075c-4fa1-b189-5e7455286d82...
+2024-12-03 07:49:24,300 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,300 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,300 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,301 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,302 - INFO - number of orbitals:  45
+2024-12-03 07:49:24,302 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,302 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,302 - INFO - moving on ...
+2024-12-03 07:49:24,302 - INFO - task UUID: 3fa3940d-8a68-44ae-9223-7346404651e6...
+2024-12-03 07:49:24,302 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,302 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,302 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,303 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,304 - INFO - number of orbitals:  31
+2024-12-03 07:49:24,304 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,304 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,304 - INFO - moving on ...
+2024-12-03 07:49:24,304 - INFO - task UUID: eadd62e9-ee3d-4193-94de-7735a529edce...
+2024-12-03 07:49:24,304 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,304 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,304 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,305 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,306 - INFO - number of orbitals:  45
+2024-12-03 07:49:24,306 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,306 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,306 - INFO - moving on ...
+2024-12-03 07:49:24,306 - INFO - task UUID: b900c4a3-fe87-4df7-96b7-2767ccdc1d56...
+2024-12-03 07:49:24,306 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,306 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,306 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,307 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,308 - INFO - number of orbitals:  31
+2024-12-03 07:49:24,308 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,308 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,308 - INFO - moving on ...
+2024-12-03 07:49:24,308 - INFO - task UUID: 7fc4c1d7-3469-40a3-9cd8-4354b6acf01d...
+2024-12-03 07:49:24,308 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,308 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,308 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,309 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,310 - INFO - number of orbitals:  45
+2024-12-03 07:49:24,310 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,310 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,310 - INFO - moving on ...
+2024-12-03 07:49:24,310 - INFO - task UUID: 09b81c3d-aee1-4bc3-98ce-a72da477b108...
+2024-12-03 07:49:24,310 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,310 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,310 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,311 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,312 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,312 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,312 - INFO - supporting data file UUID: e701d53e-63fe-47f1-b727-39457c9207e6.
+2024-12-03 07:49:24,312 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz.
+2024-12-03 07:49:24,312 - INFO - assuming fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz is an FCIDUMP file.
+2024-12-03 07:49:24,316 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,316 - INFO - instance_data_object_uuid e701d53e-63fe-47f1-b727-39457c9207e6 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,316 - INFO - task UUID: 87d59f7c-e397-42dc-aa6e-00200d8697aa...
+2024-12-03 07:49:24,316 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,316 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,316 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,317 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,318 - INFO - number of orbitals:  39
+2024-12-03 07:49:24,318 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,318 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,318 - INFO - moving on ...
+2024-12-03 07:49:24,318 - INFO - parsing ../problem_instances/problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json
+2024-12-03 07:49:24,318 - INFO - problem_instance UUID: 162f41da-af43-427c-a8bc-ae9fa97ace95
+2024-12-03 07:49:24,318 - INFO - problem_instance short name: O_0
+2024-12-03 07:49:24,318 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,318 - INFO - task UUID: 402d5237-16a3-4eb8-8bd4-5dcf2cb14c36...
+2024-12-03 07:49:24,319 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,319 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,319 - INFO - number of supporting files: 2
+2024-12-03 07:49:24,319 - INFO - supporting data file UUID: c3e26bde-f8e2-4e34-a833-9176dc6c5d58.
+2024-12-03 07:49:24,320 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz.
+2024-12-03 07:49:24,320 - INFO - assuming fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz is an FCIDUMP file.
+2024-12-03 07:49:24,323 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,324 - INFO - instance_data_object_uuid c3e26bde-f8e2-4e34-a833-9176dc6c5d58 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,324 - INFO - supporting data file UUID: ea4019d6-415e-4efd-8627-d973327ce19e.
+2024-12-03 07:49:24,324 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk.
+2024-12-03 07:49:24,324 - INFO - assuming O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 07:49:24,324 - INFO - task UUID: b4e88a1e-f05f-4ff7-bd91-b24a5073c6ca...
+2024-12-03 07:49:24,325 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,325 - INFO - number of orbitals:  79
+2024-12-03 07:49:24,325 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,325 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,325 - INFO - moving on ...
+2024-12-03 07:49:24,325 - INFO - task UUID: 85a3a8d6-f2c7-458c-bbc3-25fd76d9afc0...
+2024-12-03 07:49:24,326 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,326 - INFO - number of orbitals:  45
+2024-12-03 07:49:24,326 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,326 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,326 - INFO - moving on ...
+2024-12-03 07:49:24,327 - INFO - parsing ../problem_instances/problem_instance.benzene.f377cc27-366a-45af-b45a-c8478e4b6199.json
+2024-12-03 07:49:24,327 - INFO - problem_instance UUID: f377cc27-366a-45af-b45a-c8478e4b6199
+2024-12-03 07:49:24,327 - INFO - problem_instance short name: benzene
+2024-12-03 07:49:24,327 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,327 - INFO - task UUID: b86457a4-abf4-43c9-9c08-2397e95b7c0f...
+2024-12-03 07:49:24,327 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,327 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,327 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,328 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,329 - INFO - number of orbitals:  30
+2024-12-03 07:49:24,329 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,329 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,329 - INFO - moving on ...
+2024-12-03 07:49:24,329 - INFO - task UUID: 7148b36a-0571-4a41-9239-19a97339f68a...
+2024-12-03 07:49:24,329 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,329 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,329 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,330 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,330 - INFO - number of orbitals:  108
+2024-12-03 07:49:24,331 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,331 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,331 - INFO - moving on ...
+2024-12-03 07:49:24,331 - INFO - parsing ../problem_instances/problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json
+2024-12-03 07:49:24,331 - INFO - problem_instance UUID: a14a1e28-71c5-4e23-bf6e-dd9662a6df58
+2024-12-03 07:49:24,331 - INFO - problem_instance short name: V_0
+2024-12-03 07:49:24,331 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,331 - INFO - task UUID: 0f0c8766-4bf5-4c1e-991a-9dafe9bc8f27...
+2024-12-03 07:49:24,332 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,332 - INFO - number of orbitals:  54
+2024-12-03 07:49:24,332 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,332 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,332 - INFO - moving on ...
+2024-12-03 07:49:24,332 - INFO - task UUID: 338f4b6e-775c-413b-a508-9132659ebbc3...
+2024-12-03 07:49:24,333 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,333 - INFO - number of orbitals:  88
+2024-12-03 07:49:24,333 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,333 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,333 - INFO - moving on ...
+2024-12-03 07:49:24,333 - INFO - parsing ../problem_instances/problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json
+2024-12-03 07:49:24,334 - INFO - problem_instance UUID: ea2e13c5-6d80-466e-bd6b-6289e10ed82b
+2024-12-03 07:49:24,334 - INFO - problem_instance short name: h_o_cl_0
+2024-12-03 07:49:24,334 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,334 - INFO - task UUID: bd44e482-057d-42c3-a052-cbd952fa8025...
+2024-12-03 07:49:24,335 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,335 - INFO - number of orbitals:  37
+2024-12-03 07:49:24,335 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,335 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,335 - INFO - moving on ...
+2024-12-03 07:49:24,335 - INFO - task UUID: fea4b4a2-64a1-45c3-a760-83aec702bdca...
+2024-12-03 07:49:24,336 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,336 - INFO - number of orbitals:  78
+2024-12-03 07:49:24,336 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,336 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,336 - INFO - moving on ...
+2024-12-03 07:49:24,336 - INFO - parsing ../problem_instances/problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json
+2024-12-03 07:49:24,337 - INFO - problem_instance UUID: 8846a90e-96cb-4bc3-ad06-5388212f728e
+2024-12-03 07:49:24,337 - INFO - problem_instance short name: h_c_n_0
+2024-12-03 07:49:24,337 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,337 - INFO - task UUID: 94db0c2c-89f6-4c3d-b886-a3a6a2bdad1d...
+2024-12-03 07:49:24,338 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,338 - INFO - number of orbitals:  33
+2024-12-03 07:49:24,338 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,338 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,338 - INFO - moving on ...
+2024-12-03 07:49:24,338 - INFO - task UUID: c5ef4702-fc8d-4168-b594-8d5872fdb523...
+2024-12-03 07:49:24,339 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,339 - INFO - number of orbitals:  74
+2024-12-03 07:49:24,339 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,339 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,339 - INFO - moving on ...
+2024-12-03 07:49:24,339 - INFO - parsing ../problem_instances/problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json
+2024-12-03 07:49:24,339 - INFO - problem_instance UUID: 18e1973e-d6cf-48d6-9ca4-c1af21ff7c98
+2024-12-03 07:49:24,339 - INFO - problem_instance short name: V_1
+2024-12-03 07:49:24,340 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,340 - INFO - task UUID: 6d0f8edd-507f-43d5-9960-9ad49532ee42...
+2024-12-03 07:49:24,341 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,341 - INFO - number of orbitals:  54
+2024-12-03 07:49:24,341 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,341 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,341 - INFO - moving on ...
+2024-12-03 07:49:24,341 - INFO - task UUID: 106deaf8-422f-4e06-bf25-6191abd6eecf...
+2024-12-03 07:49:24,342 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,342 - INFO - number of orbitals:  88
+2024-12-03 07:49:24,342 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,342 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,342 - INFO - moving on ...
+2024-12-03 07:49:24,342 - INFO - parsing ../problem_instances/problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json
+2024-12-03 07:49:24,342 - INFO - problem_instance UUID: 25fd617b-8e7f-4422-9e97-cc3f6b0d3876
+2024-12-03 07:49:24,342 - INFO - problem_instance short name: h2_c_o_0
+2024-12-03 07:49:24,342 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,342 - INFO - task UUID: d58cb72b-e144-4164-aec0-309aaef6394c...
+2024-12-03 07:49:24,343 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,344 - INFO - number of orbitals:  38
+2024-12-03 07:49:24,344 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,344 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,344 - INFO - moving on ...
+2024-12-03 07:49:24,344 - INFO - task UUID: ed09e1bf-40f3-4bf0-b9c7-7bb1990c5cae...
+2024-12-03 07:49:24,345 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,345 - INFO - number of orbitals:  88
+2024-12-03 07:49:24,345 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,345 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,345 - INFO - moving on ...
+2024-12-03 07:49:24,345 - INFO - parsing ../problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-03 07:49:24,345 - INFO - problem_instance UUID: 0e393c20-3915-42b9-a8aa-29bf53548269
+2024-12-03 07:49:24,345 - INFO - problem_instance short name: cl2_0
+2024-12-03 07:49:24,346 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,346 - INFO - task UUID: c01649e2-8c5c-4827-a037-1ede2159e558...
+2024-12-03 07:49:24,347 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,347 - INFO - number of orbitals:  36
+2024-12-03 07:49:24,347 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,347 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,347 - INFO - moving on ...
+2024-12-03 07:49:24,347 - INFO - task UUID: 214bb702-d7bc-4141-8cf3-f6979ba0f67a...
+2024-12-03 07:49:24,348 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,348 - INFO - number of orbitals:  118
+2024-12-03 07:49:24,348 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,348 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,348 - INFO - moving on ...
+2024-12-03 07:49:24,348 - INFO - task UUID: 35e4c771-0f4f-4413-b42f-132f1e606cb0...
+2024-12-03 07:49:24,349 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,349 - INFO - number of orbitals:  68
+2024-12-03 07:49:24,349 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,349 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,349 - INFO - moving on ...
+2024-12-03 07:49:24,349 - INFO - parsing ../problem_instances/problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json
+2024-12-03 07:49:24,350 - INFO - problem_instance UUID: 13c7144d-047e-4431-8d02-0b1d14c0526b
+2024-12-03 07:49:24,350 - INFO - problem_instance short name: si_h4_0
+2024-12-03 07:49:24,350 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,350 - INFO - task UUID: 2eaee11d-c1a0-4d2b-b29b-a38e658572f2...
+2024-12-03 07:49:24,351 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,351 - INFO - number of orbitals:  38
+2024-12-03 07:49:24,351 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,351 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,351 - INFO - moving on ...
+2024-12-03 07:49:24,351 - INFO - task UUID: 6ca72d49-425b-43f3-96e7-4067bacd0596...
+2024-12-03 07:49:24,352 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,352 - INFO - number of orbitals:  90
+2024-12-03 07:49:24,352 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,353 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,353 - INFO - moving on ...
+2024-12-03 07:49:24,353 - INFO - parsing ../problem_instances/problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
+2024-12-03 07:49:24,353 - INFO - problem_instance UUID: 90d4e4fc-1216-4846-b45f-198c0530e29b
+2024-12-03 07:49:24,353 - INFO - problem_instance short name: mo2_n2
+2024-12-03 07:49:24,353 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,353 - INFO - task UUID: e3a07092-d1e5-4867-a4d7-d0258f9df6db...
+2024-12-03 07:49:24,353 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,353 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,353 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,355 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,356 - INFO - number of orbitals:  69
+2024-12-03 07:49:24,356 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,356 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,356 - INFO - moving on ...
+2024-12-03 07:49:24,356 - INFO - task UUID: 138733f0-08f5-4077-b848-813c8ec53c79...
+2024-12-03 07:49:24,356 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,356 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,356 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,357 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,358 - INFO - number of orbitals:  70
+2024-12-03 07:49:24,358 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,358 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,358 - INFO - moving on ...
+2024-12-03 07:49:24,358 - INFO - task UUID: 79b74ad4-afa8-458f-87a3-a5ec339056c6...
+2024-12-03 07:49:24,359 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,359 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,359 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,360 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,361 - INFO - number of orbitals:  69
+2024-12-03 07:49:24,361 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,361 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,361 - INFO - moving on ...
+2024-12-03 07:49:24,361 - INFO - parsing ../problem_instances/problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json
+2024-12-03 07:49:24,361 - INFO - problem_instance UUID: 0ca102a7-dad4-4d42-8c73-9acfa45378d7
+2024-12-03 07:49:24,361 - INFO - problem_instance short name: c2_h2_0
+2024-12-03 07:49:24,361 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,361 - INFO - task UUID: 2761e36e-f001-42af-8086-f507b5643ec8...
+2024-12-03 07:49:24,363 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,363 - INFO - number of orbitals:  38
+2024-12-03 07:49:24,363 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,363 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,363 - INFO - moving on ...
+2024-12-03 07:49:24,363 - INFO - task UUID: b1352b0c-aa96-4f58-a0e2-356d3c43c8a1...
+2024-12-03 07:49:24,365 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,365 - INFO - number of orbitals:  88
+2024-12-03 07:49:24,365 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,365 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,365 - INFO - moving on ...
+2024-12-03 07:49:24,365 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
+2024-12-03 07:49:24,365 - INFO - problem_instance UUID: 7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13
+2024-12-03 07:49:24,365 - INFO - problem_instance short name: planted_solution_0005
+2024-12-03 07:49:24,365 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,365 - INFO - task UUID: a41a284c-7baa-438e-9323-532091c7a78f...
+2024-12-03 07:49:24,367 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,367 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,367 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,367 - INFO - supporting data file UUID: 0ddeaaab-a6ef-436b-8189-290afa6408ea.
+2024-12-03 07:49:24,367 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz.
+2024-12-03 07:49:24,367 - INFO - assuming fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz is an FCIDUMP file.
+2024-12-03 07:49:24,373 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,373 - INFO - instance_data_object_uuid 0ddeaaab-a6ef-436b-8189-290afa6408ea is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,373 - INFO - parsing ../problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json
+2024-12-03 07:49:24,374 - INFO - problem_instance UUID: 3987b2dd-25bc-44e2-b516-dbc3f670a9c3
+2024-12-03 07:49:24,374 - INFO - problem_instance short name: c_o2_0
+2024-12-03 07:49:24,374 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,374 - INFO - task UUID: 615c9d78-2b84-4c7b-ab6b-ba05b188f50a...
+2024-12-03 07:49:24,375 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,376 - INFO - number of orbitals:  42
+2024-12-03 07:49:24,376 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,376 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,376 - INFO - moving on ...
+2024-12-03 07:49:24,376 - INFO - task UUID: a091c1a1-bde2-4a83-bf58-5010f7a8e1d4...
+2024-12-03 07:49:24,377 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,377 - INFO - number of orbitals:  90
+2024-12-03 07:49:24,378 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,378 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,378 - INFO - moving on ...
+2024-12-03 07:49:24,378 - INFO - parsing ../problem_instances/problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json
+2024-12-03 07:49:24,378 - INFO - problem_instance UUID: 0c1dfb55-f021-409a-80b1-79c8c2908095
+2024-12-03 07:49:24,378 - INFO - problem_instance short name: si2_h6_0
+2024-12-03 07:49:24,378 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,378 - INFO - task UUID: 109f95c5-8561-458c-8f41-72be596b87e6...
+2024-12-03 07:49:24,379 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,380 - INFO - number of orbitals:  66
+2024-12-03 07:49:24,380 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,380 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,380 - INFO - moving on ...
+2024-12-03 07:49:24,380 - INFO - parsing ../problem_instances/problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json
+2024-12-03 07:49:24,380 - INFO - problem_instance UUID: 1d0b8322-24b3-407a-8246-07444bb020be
+2024-12-03 07:49:24,380 - INFO - problem_instance short name: s_o2_0
+2024-12-03 07:49:24,380 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,380 - INFO - task UUID: c7cd47fa-1bbd-4859-a0c8-3fd5c287c6db...
+2024-12-03 07:49:24,381 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,382 - INFO - number of orbitals:  46
+2024-12-03 07:49:24,382 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,382 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,382 - INFO - moving on ...
+2024-12-03 07:49:24,382 - INFO - task UUID: 84243fc5-4284-4393-bb1d-b73bf600eb26...
+2024-12-03 07:49:24,383 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,383 - INFO - number of orbitals:  94
+2024-12-03 07:49:24,384 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,384 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,384 - INFO - moving on ...
+2024-12-03 07:49:24,384 - INFO - parsing ../problem_instances/problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json
+2024-12-03 07:49:24,384 - INFO - problem_instance UUID: 5524b5e5-adba-4322-9808-69e75e4335b2
+2024-12-03 07:49:24,384 - INFO - problem_instance short name: h3_c_o_h_0
+2024-12-03 07:49:24,384 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,384 - INFO - task UUID: fc3586af-0290-4a4a-81e1-422a1d331a09...
+2024-12-03 07:49:24,385 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,386 - INFO - number of orbitals:  48
+2024-12-03 07:49:24,386 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,386 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,386 - INFO - moving on ...
+2024-12-03 07:49:24,386 - INFO - task UUID: 7ecc9a42-2b18-4179-81ec-583598fa579b...
+2024-12-03 07:49:24,387 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,387 - INFO - number of orbitals:  116
+2024-12-03 07:49:24,387 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,387 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,387 - INFO - moving on ...
+2024-12-03 07:49:24,388 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
+2024-12-03 07:49:24,388 - INFO - problem_instance UUID: 8db449b1-265b-4a66-b965-a2b4833a88d1
+2024-12-03 07:49:24,388 - INFO - problem_instance short name: planted_solution_0009
+2024-12-03 07:49:24,388 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,388 - INFO - task UUID: 8f373cb0-952d-48c6-a871-8a10e52e7c19...
+2024-12-03 07:49:24,389 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,389 - INFO - number of orbitals:  69
+2024-12-03 07:49:24,389 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,389 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,390 - INFO - moving on ...
+2024-12-03 07:49:24,390 - INFO - parsing ../problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json
+2024-12-03 07:49:24,390 - INFO - problem_instance UUID: edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76
+2024-12-03 07:49:24,390 - INFO - problem_instance short name: na2_0
+2024-12-03 07:49:24,390 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,390 - INFO - task UUID: 4fb7e994-8e7a-4acd-86d4-bb52db824cfc...
+2024-12-03 07:49:24,391 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,391 - INFO - number of orbitals:  36
+2024-12-03 07:49:24,392 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,392 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,392 - INFO - moving on ...
+2024-12-03 07:49:24,392 - INFO - task UUID: f96de7fe-5c88-4083-8c48-72bc094cccfd...
+2024-12-03 07:49:24,393 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,393 - INFO - number of orbitals:  118
+2024-12-03 07:49:24,393 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,393 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,393 - INFO - moving on ...
+2024-12-03 07:49:24,393 - INFO - task UUID: 620e9ff4-07bf-4767-9237-d39aa659b8e5...
+2024-12-03 07:49:24,395 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,395 - INFO - number of orbitals:  68
+2024-12-03 07:49:24,395 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,395 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,395 - INFO - moving on ...
+2024-12-03 07:49:24,395 - INFO - parsing ../problem_instances/problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json
+2024-12-03 07:49:24,395 - INFO - problem_instance UUID: 892e3341-7186-44c6-9a1a-20f270ddc8b8
+2024-12-03 07:49:24,395 - INFO - problem_instance short name: h_f_0
+2024-12-03 07:49:24,395 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,395 - INFO - task UUID: b59bd259-4941-4cec-bca5-e2795c35d8e0...
+2024-12-03 07:49:24,397 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,397 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,397 - INFO - number of supporting files: 2
+2024-12-03 07:49:24,397 - INFO - supporting data file UUID: b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.
+2024-12-03 07:49:24,397 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz.
+2024-12-03 07:49:24,397 - INFO - assuming fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz is an FCIDUMP file.
+2024-12-03 07:49:24,403 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,403 - INFO - instance_data_object_uuid b93a2eeb-79c3-4f98-8919-f5e0aaedcea7 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,403 - INFO - supporting data file UUID: 3bb657ac-2131-4ee7-9859-9e4ff876245a.
+2024-12-03 07:49:24,403 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk.
+2024-12-03 07:49:24,403 - INFO - assuming h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 07:49:24,403 - INFO - task UUID: 9e3c577f-a25d-42f5-a809-61dfb63a52de...
+2024-12-03 07:49:24,405 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,405 - INFO - number of orbitals:  85
+2024-12-03 07:49:24,405 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,405 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,405 - INFO - moving on ...
+2024-12-03 07:49:24,405 - INFO - task UUID: daa86ad6-bda9-4d47-a50d-4ec34801bd82...
+2024-12-03 07:49:24,407 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,407 - INFO - number of orbitals:  44
+2024-12-03 07:49:24,407 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,407 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,407 - INFO - moving on ...
+2024-12-03 07:49:24,407 - INFO - parsing ../problem_instances/problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
+2024-12-03 07:49:24,407 - INFO - problem_instance UUID: a8895776-3583-4884-fbc7-d6f9df21a7ac
+2024-12-03 07:49:24,408 - INFO - problem_instance short name: fe_red
+2024-12-03 07:49:24,408 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,408 - INFO - task UUID: 4970c526-817f-4c04-8d7e-797526d5948d...
+2024-12-03 07:49:24,408 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,408 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,408 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,409 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,410 - INFO - number of orbitals:  45
+2024-12-03 07:49:24,410 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,410 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,410 - INFO - moving on ...
+2024-12-03 07:49:24,410 - INFO - task UUID: d27fb590-4e90-4d5a-bdb8-37fbf22f528b...
+2024-12-03 07:49:24,411 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,411 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,411 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,412 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,413 - INFO - number of orbitals:  53
+2024-12-03 07:49:24,413 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,413 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,413 - INFO - moving on ...
+2024-12-03 07:49:24,413 - INFO - task UUID: a7cd2501-2f67-4fcd-b428-f6620f3596fe...
+2024-12-03 07:49:24,413 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,413 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,413 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,415 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,416 - INFO - number of orbitals:  58
+2024-12-03 07:49:24,416 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,416 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,416 - INFO - moving on ...
+2024-12-03 07:49:24,416 - INFO - task UUID: d3bcc63c-57ad-4346-8290-e36447186440...
+2024-12-03 07:49:24,416 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,416 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,416 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,418 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,418 - INFO - number of orbitals:  44
+2024-12-03 07:49:24,418 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,419 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,419 - INFO - moving on ...
+2024-12-03 07:49:24,419 - INFO - task UUID: 41907f9f-923d-49e3-80a9-519962110ae7...
+2024-12-03 07:49:24,419 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,419 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,419 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,420 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,421 - INFO - number of orbitals:  54
+2024-12-03 07:49:24,421 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,421 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,421 - INFO - moving on ...
+2024-12-03 07:49:24,421 - INFO - task UUID: ad9ceeaf-d7be-46b7-95a9-15bfd33f5022...
+2024-12-03 07:49:24,421 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,421 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,421 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,423 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,424 - INFO - number of orbitals:  55
+2024-12-03 07:49:24,424 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,424 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,424 - INFO - moving on ...
+2024-12-03 07:49:24,424 - INFO - task UUID: adecdd92-73c7-416d-90da-b7a3da7ed50b...
+2024-12-03 07:49:24,424 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,424 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,424 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,425 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,426 - INFO - number of orbitals:  44
+2024-12-03 07:49:24,426 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,426 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,426 - INFO - moving on ...
+2024-12-03 07:49:24,426 - INFO - task UUID: 03c70feb-49b8-4113-831a-05e3ae55c66b...
+2024-12-03 07:49:24,426 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,427 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,427 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,428 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,429 - INFO - number of orbitals:  54
+2024-12-03 07:49:24,429 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,429 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,429 - INFO - moving on ...
+2024-12-03 07:49:24,429 - INFO - task UUID: 0e936335-6370-4587-92f0-02eafaf650ed...
+2024-12-03 07:49:24,429 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,429 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,429 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,431 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,431 - INFO - number of orbitals:  55
+2024-12-03 07:49:24,432 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,432 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,432 - INFO - moving on ...
+2024-12-03 07:49:24,432 - INFO - parsing ../problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json
+2024-12-03 07:49:24,432 - INFO - problem_instance UUID: 19cada59-64cc-466c-8809-782a4f574dcc
+2024-12-03 07:49:24,432 - INFO - problem_instance short name: be_0
+2024-12-03 07:49:24,432 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,432 - INFO - task UUID: 3fb92ecd-bcbc-43dd-9f29-aa56ea646b75...
+2024-12-03 07:49:24,434 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,434 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,434 - INFO - number of supporting files: 2
+2024-12-03 07:49:24,434 - INFO - supporting data file UUID: cc2b3628-dc13-4a95-8765-37211a995068.
+2024-12-03 07:49:24,434 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz.
+2024-12-03 07:49:24,434 - INFO - assuming fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz is an FCIDUMP file.
+2024-12-03 07:49:24,439 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,440 - INFO - instance_data_object_uuid cc2b3628-dc13-4a95-8765-37211a995068 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,440 - INFO - supporting data file UUID: 79b642b0-4c36-4be3-813f-815ff5d4b99b.
+2024-12-03 07:49:24,440 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk.
+2024-12-03 07:49:24,440 - INFO - assuming be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 07:49:24,440 - INFO - task UUID: afdc2f74-eb52-41ae-b72a-30e5a4c07013...
+2024-12-03 07:49:24,441 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,442 - INFO - number of orbitals:  55
+2024-12-03 07:49:24,442 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,442 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,442 - INFO - moving on ...
+2024-12-03 07:49:24,442 - INFO - task UUID: 543e2ed4-a12d-495b-a246-1e4d905ad4a3...
+2024-12-03 07:49:24,443 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,443 - INFO - number of orbitals:  30
+2024-12-03 07:49:24,444 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,444 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,444 - INFO - moving on ...
+2024-12-03 07:49:24,444 - INFO - parsing ../problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json
+2024-12-03 07:49:24,444 - INFO - problem_instance UUID: 674b572a-3d6d-4418-8cc2-4755d90367ee
+2024-12-03 07:49:24,444 - INFO - problem_instance short name: h3_c_s_h_0
+2024-12-03 07:49:24,444 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,444 - INFO - task UUID: ff159145-fd97-486b-bf16-fc766b362ea3...
+2024-12-03 07:49:24,445 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,446 - INFO - number of orbitals:  52
+2024-12-03 07:49:24,446 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,446 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,446 - INFO - moving on ...
+2024-12-03 07:49:24,446 - INFO - parsing ../problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json
+2024-12-03 07:49:24,446 - INFO - problem_instance UUID: b8fe08a4-82fe-4636-9812-b1e0666f95b5
+2024-12-03 07:49:24,446 - INFO - problem_instance short name: Cr_0
+2024-12-03 07:49:24,446 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,446 - INFO - task UUID: 5d85532e-9116-48a1-9810-7925c9ed9c57...
+2024-12-03 07:49:24,447 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,448 - INFO - number of orbitals:  54
+2024-12-03 07:49:24,448 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,448 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,448 - INFO - moving on ...
+2024-12-03 07:49:24,448 - INFO - task UUID: 35b59fd4-e046-4d69-ba52-4b94a7777ac3...
+2024-12-03 07:49:24,449 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,450 - INFO - number of orbitals:  88
+2024-12-03 07:49:24,450 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,450 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,450 - INFO - moving on ...
+2024-12-03 07:49:24,450 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
+2024-12-03 07:49:24,450 - INFO - problem_instance UUID: b57eb979-5c09-4974-97b4-5862e109a1ae
+2024-12-03 07:49:24,450 - INFO - problem_instance short name: planted_solution_0008
+2024-12-03 07:49:24,450 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,450 - INFO - task UUID: af56de36-35aa-44b9-8eb7-b9c1e8f7d0f3...
+2024-12-03 07:49:24,452 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,452 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,452 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,452 - INFO - supporting data file UUID: 44060124-8f2d-4a91-80a9-5a29f0f4f716.
+2024-12-03 07:49:24,452 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz.
+2024-12-03 07:49:24,452 - INFO - assuming fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz is an FCIDUMP file.
+2024-12-03 07:49:24,457 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,458 - INFO - instance_data_object_uuid 44060124-8f2d-4a91-80a9-5a29f0f4f716 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,458 - INFO - parsing ../problem_instances/problem_instance.ru_macho.b78a10f2-ce8a-43c0-69ec-4cf666d8e85c.json
+2024-12-03 07:49:24,458 - INFO - problem_instance UUID: b78a10f2-ce8a-43c0-69ec-4cf666d8e85c
+2024-12-03 07:49:24,458 - INFO - problem_instance short name: ru_macho
+2024-12-03 07:49:24,458 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,458 - INFO - task UUID: 4357d5bb-ed2b-466a-947b-e868afb81d3d...
+2024-12-03 07:49:24,458 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,459 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,459 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,460 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,461 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,461 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,461 - INFO - supporting data file UUID: 1dc29784-ab7f-45a1-9821-31fea4363d74.
+2024-12-03 07:49:24,461 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz.
+2024-12-03 07:49:24,461 - INFO - assuming fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz is an FCIDUMP file.
+2024-12-03 07:49:24,466 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,467 - INFO - instance_data_object_uuid 1dc29784-ab7f-45a1-9821-31fea4363d74 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,467 - INFO - task UUID: b164af91-a758-445c-8e78-610ffd2ad795...
+2024-12-03 07:49:24,467 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,467 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,467 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,469 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,469 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,470 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,470 - INFO - supporting data file UUID: 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.
+2024-12-03 07:49:24,470 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz.
+2024-12-03 07:49:24,470 - INFO - assuming fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz is an FCIDUMP file.
+2024-12-03 07:49:24,475 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,475 - INFO - instance_data_object_uuid 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,476 - INFO - task UUID: 28bd4997-c04c-4914-9984-0101713041fe...
+2024-12-03 07:49:24,476 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,476 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,476 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,477 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,478 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,478 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,478 - INFO - supporting data file UUID: 587f69a8-4295-4d6d-811e-0eacfbc5f6dd.
+2024-12-03 07:49:24,478 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz.
+2024-12-03 07:49:24,478 - INFO - assuming fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz is an FCIDUMP file.
+2024-12-03 07:49:24,483 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,484 - INFO - instance_data_object_uuid 587f69a8-4295-4d6d-811e-0eacfbc5f6dd is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,484 - INFO - task UUID: dcf2b441-b297-4a89-ae18-5778ec2d674d...
+2024-12-03 07:49:24,484 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,484 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,484 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,485 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,486 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,486 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,486 - INFO - supporting data file UUID: 46aea10c-d57f-4133-9837-3c57d474d9a2.
+2024-12-03 07:49:24,486 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz.
+2024-12-03 07:49:24,487 - INFO - assuming fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz is an FCIDUMP file.
+2024-12-03 07:49:24,492 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,492 - INFO - instance_data_object_uuid 46aea10c-d57f-4133-9837-3c57d474d9a2 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,492 - INFO - task UUID: 6346b7fe-a4a5-4b10-a79b-706d4339923e...
+2024-12-03 07:49:24,492 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,492 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,492 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,494 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,495 - INFO - number of orbitals:  33
+2024-12-03 07:49:24,495 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,495 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,495 - INFO - moving on ...
+2024-12-03 07:49:24,495 - INFO - task UUID: 68db6781-dd54-43c4-b667-7b754c4d5cdb...
+2024-12-03 07:49:24,495 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,495 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,495 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,497 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,498 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,498 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,498 - INFO - supporting data file UUID: 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.
+2024-12-03 07:49:24,498 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz.
+2024-12-03 07:49:24,498 - INFO - assuming fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz is an FCIDUMP file.
+2024-12-03 07:49:24,504 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,504 - INFO - instance_data_object_uuid 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,504 - INFO - task UUID: d3ecd428-ee03-4d8b-aa14-af4d935781ed...
+2024-12-03 07:49:24,504 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,505 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,505 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,506 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,507 - INFO - number of orbitals:  45
+2024-12-03 07:49:24,507 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,507 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,507 - INFO - moving on ...
+2024-12-03 07:49:24,507 - INFO - task UUID: 89253c8f-0f01-4046-a138-1bada22f0a6a...
+2024-12-03 07:49:24,507 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,508 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,508 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,509 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,510 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,510 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,510 - INFO - supporting data file UUID: d7bea809-6e34-49f8-8daf-8d728dd18268.
+2024-12-03 07:49:24,510 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz.
+2024-12-03 07:49:24,510 - INFO - assuming fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz is an FCIDUMP file.
+2024-12-03 07:49:24,514 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,515 - INFO - instance_data_object_uuid d7bea809-6e34-49f8-8daf-8d728dd18268 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,515 - INFO - task UUID: 842d2152-2f91-4dce-b088-7ed26afb2381...
+2024-12-03 07:49:24,515 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,515 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,515 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,516 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,516 - INFO - number of orbitals:  42
+2024-12-03 07:49:24,516 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,516 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,517 - INFO - moving on ...
+2024-12-03 07:49:24,517 - INFO - parsing ../problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json
+2024-12-03 07:49:24,517 - INFO - problem_instance UUID: b1c5ac4e-9b94-4e89-9557-da2026933172
+2024-12-03 07:49:24,517 - INFO - problem_instance short name: c2_h6_0
+2024-12-03 07:49:24,517 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,517 - INFO - task UUID: 15a25e30-cba9-4f63-80a6-ef95a8c79d41...
+2024-12-03 07:49:24,518 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,518 - INFO - number of orbitals:  58
+2024-12-03 07:49:24,518 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,518 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,518 - INFO - moving on ...
+2024-12-03 07:49:24,518 - INFO - parsing ../problem_instances/problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json
+2024-12-03 07:49:24,518 - INFO - problem_instance UUID: 127cfea5-8a7d-45a0-9012-949816a0b8d9
+2024-12-03 07:49:24,518 - INFO - problem_instance short name: n_h3_0
+2024-12-03 07:49:24,518 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,518 - INFO - task UUID: 77c3a92c-066c-4043-a4a1-5e8324014d0b...
+2024-12-03 07:49:24,519 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,520 - INFO - number of orbitals:  29
+2024-12-03 07:49:24,520 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,520 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,520 - INFO - moving on ...
+2024-12-03 07:49:24,520 - INFO - task UUID: 1094e868-f84e-403b-9b54-50802b1cdb60...
+2024-12-03 07:49:24,521 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,521 - INFO - number of orbitals:  72
+2024-12-03 07:49:24,521 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,521 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,521 - INFO - moving on ...
+2024-12-03 07:49:24,521 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
+2024-12-03 07:49:24,521 - INFO - problem_instance UUID: e0adafc5-789e-43e6-8f9e-e718da28de3a
+2024-12-03 07:49:24,521 - INFO - problem_instance short name: planted_solution_0004
+2024-12-03 07:49:24,521 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,521 - INFO - task UUID: c9809448-2f3d-40d4-858d-6288a4703af4...
+2024-12-03 07:49:24,522 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,522 - INFO - number of orbitals:  70
+2024-12-03 07:49:24,522 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,522 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,522 - INFO - moving on ...
+2024-12-03 07:49:24,522 - INFO - parsing ../problem_instances/problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json
+2024-12-03 07:49:24,523 - INFO - problem_instance UUID: 02a8c4e9-9d15-4742-b4cc-7f47f69da0e5
+2024-12-03 07:49:24,523 - INFO - problem_instance short name: Cr_1
+2024-12-03 07:49:24,523 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,523 - INFO - task UUID: b24b71b9-971a-4aca-9fc0-7198d16ca9ed...
+2024-12-03 07:49:24,524 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,524 - INFO - number of orbitals:  54
+2024-12-03 07:49:24,524 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,524 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,524 - INFO - moving on ...
+2024-12-03 07:49:24,524 - INFO - task UUID: e604a906-55fa-4b3f-bf17-c24a30312b84...
+2024-12-03 07:49:24,525 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,525 - INFO - number of orbitals:  135
+2024-12-03 07:49:24,525 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,525 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,525 - INFO - moving on ...
+2024-12-03 07:49:24,525 - INFO - task UUID: f4b120e9-acd0-4c7c-89e2-cc082f52f5cf...
+2024-12-03 07:49:24,526 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,526 - INFO - number of orbitals:  88
+2024-12-03 07:49:24,526 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,526 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,527 - INFO - moving on ...
+2024-12-03 07:49:24,527 - INFO - parsing ../problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-03 07:49:24,527 - INFO - problem_instance UUID: 7437abf0-1394-47ce-9218-d181f1732112
+2024-12-03 07:49:24,527 - INFO - problem_instance short name: ScO_0
+2024-12-03 07:49:24,527 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,527 - INFO - task UUID: 9fa4fc3a-b0b9-4eaa-99ee-0469ae5a511d...
+2024-12-03 07:49:24,528 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,528 - INFO - number of orbitals:  76
+2024-12-03 07:49:24,528 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,528 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,528 - INFO - moving on ...
+2024-12-03 07:49:24,528 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
+2024-12-03 07:49:24,528 - INFO - problem_instance UUID: 3aaf0bb4-b412-4746-922a-c380b4024d00
+2024-12-03 07:49:24,528 - INFO - problem_instance short name: planted_solution_0007
+2024-12-03 07:49:24,528 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,528 - INFO - task UUID: d3c058ec-9b13-4a9a-aba0-d3f19091c47b...
+2024-12-03 07:49:24,529 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,530 - INFO - number of orbitals:  31
+2024-12-03 07:49:24,530 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,530 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,530 - INFO - moving on ...
+2024-12-03 07:49:24,530 - INFO - parsing ../problem_instances/problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json
+2024-12-03 07:49:24,530 - INFO - problem_instance UUID: 05abb33d-ecea-406f-8832-31a814b26dfd
+2024-12-03 07:49:24,530 - INFO - problem_instance short name: Fe_0
+2024-12-03 07:49:24,530 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,530 - INFO - task UUID: 5b8f4746-a08b-4ec5-92e2-ce55cc2fdb75...
+2024-12-03 07:49:24,531 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,531 - INFO - number of orbitals:  54
+2024-12-03 07:49:24,531 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,531 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,531 - INFO - moving on ...
+2024-12-03 07:49:24,531 - INFO - task UUID: c63f5f9b-ee73-4887-949b-dd1e74c31874...
+2024-12-03 07:49:24,532 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,532 - INFO - number of orbitals:  88
+2024-12-03 07:49:24,532 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,532 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,532 - INFO - moving on ...
+2024-12-03 07:49:24,532 - INFO - parsing ../problem_instances/problem_instance.ozone.9560107e-f1ad-4480-aa51-ef03edda6e19.json
+2024-12-03 07:49:24,533 - INFO - problem_instance UUID: 9560107e-f1ad-4480-aa51-ef03edda6e19
+2024-12-03 07:49:24,533 - INFO - problem_instance short name: ozone
+2024-12-03 07:49:24,533 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,533 - INFO - task UUID: 881f5275-83eb-470c-80fe-eebb7ced30e9...
+2024-12-03 07:49:24,533 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,533 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,533 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,534 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,534 - INFO - number of orbitals:  42
+2024-12-03 07:49:24,534 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,535 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,535 - INFO - moving on ...
+2024-12-03 07:49:24,535 - INFO - task UUID: e0de65ed-e45e-46e0-a57b-c6ad4efbdafe...
+2024-12-03 07:49:24,535 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,535 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,535 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,536 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,536 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,536 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,536 - INFO - supporting data file UUID: 598f7475-c056-4a46-8d20-5159c73e5d02.
+2024-12-03 07:49:24,536 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz.
+2024-12-03 07:49:24,537 - INFO - assuming FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz is an FCIDUMP file.
+2024-12-03 07:49:24,540 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,541 - INFO - instance_data_object_uuid 598f7475-c056-4a46-8d20-5159c73e5d02 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,541 - INFO - task UUID: 6918e02b-1e04-40bf-a800-1c9ed100d261...
+2024-12-03 07:49:24,541 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,541 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,541 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,542 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,543 - INFO - number of orbitals:  90
+2024-12-03 07:49:24,543 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,543 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,543 - INFO - moving on ...
+2024-12-03 07:49:24,543 - INFO - task UUID: a2ad41b8-37bb-44e1-be3e-df1052952e9c...
+2024-12-03 07:49:24,543 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,543 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,543 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,544 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,544 - INFO - number of orbitals:  42
+2024-12-03 07:49:24,544 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,544 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,544 - INFO - moving on ...
+2024-12-03 07:49:24,545 - INFO - task UUID: b4968ccd-6711-4173-8f80-f16094b3e0cd...
+2024-12-03 07:49:24,545 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,545 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,545 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,546 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,546 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,546 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,546 - INFO - supporting data file UUID: 93698b08-3188-4961-b551-50ac2c1e62b3.
+2024-12-03 07:49:24,546 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz.
+2024-12-03 07:49:24,546 - INFO - assuming FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz is an FCIDUMP file.
+2024-12-03 07:49:24,550 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,550 - INFO - instance_data_object_uuid 93698b08-3188-4961-b551-50ac2c1e62b3 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,551 - INFO - task UUID: ee2925f1-a302-4c21-b33c-5cb30b10270f...
+2024-12-03 07:49:24,551 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,551 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,551 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,552 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,552 - INFO - number of orbitals:  90
+2024-12-03 07:49:24,552 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,552 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,552 - INFO - moving on ...
+2024-12-03 07:49:24,552 - INFO - parsing ../problem_instances/problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json
+2024-12-03 07:49:24,553 - INFO - problem_instance UUID: 1448d27d-bfa9-470f-a6c8-864a295b66f4
+2024-12-03 07:49:24,553 - INFO - problem_instance short name: Cu_0
+2024-12-03 07:49:24,553 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,553 - INFO - task UUID: 7f0518e8-e2c8-4912-8268-4de4cd504084...
+2024-12-03 07:49:24,554 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,554 - INFO - number of orbitals:  54
+2024-12-03 07:49:24,554 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,554 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,554 - INFO - moving on ...
+2024-12-03 07:49:24,554 - INFO - task UUID: 0f5171c4-cf55-4a82-99a2-c72edebce9c9...
+2024-12-03 07:49:24,555 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,555 - INFO - number of orbitals:  88
+2024-12-03 07:49:24,555 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,555 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,555 - INFO - moving on ...
+2024-12-03 07:49:24,555 - INFO - parsing ../problem_instances/problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json
+2024-12-03 07:49:24,555 - INFO - problem_instance UUID: 1c3155e0-3679-4eff-bed0-57a1082672c3
+2024-12-03 07:49:24,556 - INFO - problem_instance short name: c_o_0
+2024-12-03 07:49:24,556 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,556 - INFO - task UUID: 02588640-a5ae-48e6-b28b-f6759886ab70...
+2024-12-03 07:49:24,557 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,557 - INFO - number of orbitals:  28
+2024-12-03 07:49:24,557 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,557 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,557 - INFO - moving on ...
+2024-12-03 07:49:24,557 - INFO - task UUID: 7ea61c79-c0e5-453b-8fd0-b176cb8821a7...
+2024-12-03 07:49:24,558 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,558 - INFO - number of orbitals:  110
+2024-12-03 07:49:24,558 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,558 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,558 - INFO - moving on ...
+2024-12-03 07:49:24,558 - INFO - task UUID: a92f6594-5ccc-4385-9cb5-8c21b4407dcf...
+2024-12-03 07:49:24,559 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,559 - INFO - number of orbitals:  60
+2024-12-03 07:49:24,559 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,559 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,559 - INFO - moving on ...
+2024-12-03 07:49:24,559 - INFO - parsing ../problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json
+2024-12-03 07:49:24,560 - INFO - problem_instance UUID: 379781b8-5732-492e-9fca-6fad3fc3692a
+2024-12-03 07:49:24,560 - INFO - problem_instance short name: c_h3_cl_0
+2024-12-03 07:49:24,560 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,560 - INFO - task UUID: 0667179a-19eb-44b9-a544-dae8793fdc3f...
+2024-12-03 07:49:24,561 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,561 - INFO - number of orbitals:  47
+2024-12-03 07:49:24,561 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,561 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,561 - INFO - moving on ...
+2024-12-03 07:49:24,561 - INFO - task UUID: ae315bef-f3c6-4c84-93c5-0d8ab510ece3...
+2024-12-03 07:49:24,562 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,562 - INFO - number of orbitals:  106
+2024-12-03 07:49:24,562 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,562 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,562 - INFO - moving on ...
+2024-12-03 07:49:24,562 - INFO - parsing ../problem_instances/problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json
+2024-12-03 07:49:24,562 - INFO - problem_instance UUID: f1a6b508-75e8-4afb-9c81-fc61af11b523
+2024-12-03 07:49:24,562 - INFO - problem_instance short name: n2_h4_0
+2024-12-03 07:49:24,562 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,563 - INFO - task UUID: 828c931b-4d5a-486e-ba26-abb293c1ccef...
+2024-12-03 07:49:24,563 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,564 - INFO - number of orbitals:  48
+2024-12-03 07:49:24,564 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,564 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,564 - INFO - moving on ...
+2024-12-03 07:49:24,564 - INFO - parsing ../problem_instances/problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json
+2024-12-03 07:49:24,564 - INFO - problem_instance UUID: 9fbd9b4c-5ea9-4095-af7b-7d4491399e42
+2024-12-03 07:49:24,564 - INFO - problem_instance short name: c2_h4_0
+2024-12-03 07:49:24,564 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,564 - INFO - task UUID: 26423f2e-e3e1-4bbb-b2ff-52bdae87d65b...
+2024-12-03 07:49:24,565 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,565 - INFO - number of orbitals:  48
+2024-12-03 07:49:24,565 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,565 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,565 - INFO - moving on ...
+2024-12-03 07:49:24,565 - INFO - task UUID: 9757b7c2-d420-4ebb-8da7-38238951a5ca...
+2024-12-03 07:49:24,566 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,567 - INFO - number of orbitals:  116
+2024-12-03 07:49:24,567 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,567 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,567 - INFO - moving on ...
+2024-12-03 07:49:24,567 - INFO - parsing ../problem_instances/problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json
+2024-12-03 07:49:24,567 - INFO - problem_instance UUID: e3e78b41-577d-4536-a63f-7e968eeb6493
+2024-12-03 07:49:24,567 - INFO - problem_instance short name: f2_0
+2024-12-03 07:49:24,567 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,567 - INFO - task UUID: 94fc2317-29af-43a1-aaec-dade9850ca27...
+2024-12-03 07:49:24,568 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,568 - INFO - number of orbitals:  28
+2024-12-03 07:49:24,568 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,568 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,568 - INFO - moving on ...
+2024-12-03 07:49:24,568 - INFO - task UUID: fa8e83f2-cec5-4609-9b77-d713608a6b53...
+2024-12-03 07:49:24,569 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,569 - INFO - number of orbitals:  110
+2024-12-03 07:49:24,569 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,569 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,569 - INFO - moving on ...
+2024-12-03 07:49:24,569 - INFO - task UUID: 3fb371ad-c738-40ae-b9ae-80e5bce8f2ac...
+2024-12-03 07:49:24,570 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,571 - INFO - number of orbitals:  60
+2024-12-03 07:49:24,571 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,571 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,571 - INFO - moving on ...
+2024-12-03 07:49:24,571 - INFO - parsing ../problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json
+2024-12-03 07:49:24,571 - INFO - problem_instance UUID: 0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57
+2024-12-03 07:49:24,571 - INFO - problem_instance short name: p_h3_0
+2024-12-03 07:49:24,571 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,571 - INFO - task UUID: af399f2b-a4f8-4fec-aca2-7c126ed989a5...
+2024-12-03 07:49:24,572 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,572 - INFO - number of orbitals:  33
+2024-12-03 07:49:24,572 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,572 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,572 - INFO - moving on ...
+2024-12-03 07:49:24,572 - INFO - task UUID: 819ff18a-5aad-46df-83ef-bd209e44936b...
+2024-12-03 07:49:24,573 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,573 - INFO - number of orbitals:  76
+2024-12-03 07:49:24,574 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,574 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,574 - INFO - moving on ...
+2024-12-03 07:49:24,574 - INFO - parsing ../problem_instances/problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
+2024-12-03 07:49:24,574 - INFO - problem_instance UUID: 664ec8e4-09d5-41cc-6266-ddb26219366f
+2024-12-03 07:49:24,574 - INFO - problem_instance short name: mo_n2
+2024-12-03 07:49:24,574 - INFO - contains 4 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,574 - INFO - task UUID: 00ba4917-d66a-4335-819f-43390dfc9929...
+2024-12-03 07:49:24,574 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,574 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,574 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,575 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,576 - INFO - number of orbitals:  31
+2024-12-03 07:49:24,576 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,576 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,576 - INFO - moving on ...
+2024-12-03 07:49:24,576 - INFO - task UUID: b9cc699a-80f8-4280-9731-23dee4d5a6a5...
+2024-12-03 07:49:24,576 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,576 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,576 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,577 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,578 - INFO - number of orbitals:  46
+2024-12-03 07:49:24,578 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,578 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,578 - INFO - moving on ...
+2024-12-03 07:49:24,578 - INFO - task UUID: dfd78a05-437d-4667-88d7-7e2a3384b816...
+2024-12-03 07:49:24,578 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,578 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,578 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,579 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,579 - INFO - number of orbitals:  46
+2024-12-03 07:49:24,580 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,580 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,580 - INFO - moving on ...
+2024-12-03 07:49:24,580 - INFO - task UUID: 35c1aee4-4ef3-4e18-bc2a-377cf45e8fa1...
+2024-12-03 07:49:24,580 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,580 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,580 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,581 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,581 - INFO - number of orbitals:  30
+2024-12-03 07:49:24,581 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,581 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,581 - INFO - moving on ...
+2024-12-03 07:49:24,581 - INFO - parsing ../problem_instances/problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json
+2024-12-03 07:49:24,582 - INFO - problem_instance UUID: d5c7ab73-dfc1-499e-9027-601476004107
+2024-12-03 07:49:24,582 - INFO - problem_instance short name: Cu_1
+2024-12-03 07:49:24,582 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,582 - INFO - task UUID: 5f5fee92-5821-4d38-a54a-d204660f205f...
+2024-12-03 07:49:24,583 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,583 - INFO - number of orbitals:  54
+2024-12-03 07:49:24,583 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,583 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,583 - INFO - moving on ...
+2024-12-03 07:49:24,583 - INFO - task UUID: 1c7f5399-8982-4daf-81a5-7cef4e4588cc...
+2024-12-03 07:49:24,584 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,584 - INFO - number of orbitals:  88
+2024-12-03 07:49:24,584 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,584 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,584 - INFO - moving on ...
+2024-12-03 07:49:24,584 - INFO - parsing ../problem_instances/problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json
+2024-12-03 07:49:24,584 - INFO - problem_instance UUID: 9bd9cde6-6daa-441a-984e-ae1c1c051e91
+2024-12-03 07:49:24,585 - INFO - problem_instance short name: n2_0
+2024-12-03 07:49:24,585 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,585 - INFO - task UUID: b9c35349-927d-47d5-8e0c-e054bbf4e4e0...
+2024-12-03 07:49:24,586 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,586 - INFO - number of orbitals:  28
+2024-12-03 07:49:24,586 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,586 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,586 - INFO - moving on ...
+2024-12-03 07:49:24,586 - INFO - task UUID: 9eed79e4-b195-4474-b280-fe9166a7a241...
+2024-12-03 07:49:24,587 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,587 - INFO - number of orbitals:  110
+2024-12-03 07:49:24,587 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,587 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,587 - INFO - moving on ...
+2024-12-03 07:49:24,587 - INFO - task UUID: 666185aa-b65d-4f73-8846-ae9693388d9d...
+2024-12-03 07:49:24,588 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,588 - INFO - number of orbitals:  60
+2024-12-03 07:49:24,588 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,588 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,589 - INFO - moving on ...
+2024-12-03 07:49:24,589 - INFO - parsing ../problem_instances/problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json
+2024-12-03 07:49:24,589 - INFO - problem_instance UUID: cc7044d7-28e0-4fe2-bd6b-c9c758da4776
+2024-12-03 07:49:24,589 - INFO - problem_instance short name: h2_o2_0
+2024-12-03 07:49:24,589 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,589 - INFO - task UUID: 85743547-31ba-48ff-b854-220e4b9b620f...
+2024-12-03 07:49:24,590 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,590 - INFO - number of orbitals:  38
+2024-12-03 07:49:24,590 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,590 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,590 - INFO - moving on ...
+2024-12-03 07:49:24,590 - INFO - task UUID: ae328238-7f54-43e2-bf9a-01c60563e578...
+2024-12-03 07:49:24,591 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,591 - INFO - number of orbitals:  88
+2024-12-03 07:49:24,591 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,591 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,591 - INFO - moving on ...
+2024-12-03 07:49:24,591 - INFO - parsing ../problem_instances/problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json
+2024-12-03 07:49:24,592 - INFO - problem_instance UUID: 0b91f99e-8de5-415d-a78e-f80e45d621ca
+2024-12-03 07:49:24,592 - INFO - problem_instance short name: TiO_0
+2024-12-03 07:49:24,592 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,592 - INFO - task UUID: 84aa9e2d-18e6-4689-9274-28e89ef44080...
+2024-12-03 07:49:24,593 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,593 - INFO - number of orbitals:  76
+2024-12-03 07:49:24,593 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,593 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,593 - INFO - moving on ...
+2024-12-03 07:49:24,593 - INFO - parsing ../problem_instances/problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json
+2024-12-03 07:49:24,593 - INFO - problem_instance UUID: 9b8083ab-ea59-47db-894c-95a0d2ba3cb6
+2024-12-03 07:49:24,593 - INFO - problem_instance short name: h2_o_0
+2024-12-03 07:49:24,593 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,593 - INFO - task UUID: 80d75334-b878-41ec-99a8-b21277f3df60...
+2024-12-03 07:49:24,594 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,594 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,594 - INFO - number of supporting files: 2
+2024-12-03 07:49:24,594 - INFO - supporting data file UUID: 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.
+2024-12-03 07:49:24,595 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz.
+2024-12-03 07:49:24,595 - INFO - assuming fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz is an FCIDUMP file.
+2024-12-03 07:49:24,598 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,599 - INFO - instance_data_object_uuid 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,599 - INFO - supporting data file UUID: 3a9877c5-bdd8-42e6-82de-5017afd0758b.
+2024-12-03 07:49:24,599 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk.
+2024-12-03 07:49:24,599 - INFO - assuming h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 07:49:24,599 - INFO - task UUID: 5e576716-0df8-4712-8f03-ea1ac3808e35...
+2024-12-03 07:49:24,600 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,600 - INFO - number of orbitals:  115
+2024-12-03 07:49:24,600 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,600 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,600 - INFO - moving on ...
+2024-12-03 07:49:24,600 - INFO - task UUID: 4e395cc5-b5d2-4b82-95a2-1276262386c8...
+2024-12-03 07:49:24,601 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,601 - INFO - number of orbitals:  58
+2024-12-03 07:49:24,601 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,601 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,601 - INFO - moving on ...
+2024-12-03 07:49:24,601 - INFO - parsing ../problem_instances/problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
+2024-12-03 07:49:24,602 - INFO - problem_instance UUID: cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8
+2024-12-03 07:49:24,602 - INFO - problem_instance short name: mn_mono
+2024-12-03 07:49:24,602 - INFO - contains 8 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,602 - INFO - task UUID: de3ea361-c2d3-4ab6-add4-ccd43cea6aa8...
+2024-12-03 07:49:24,602 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,602 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,602 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,603 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,603 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,604 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,604 - INFO - supporting data file UUID: 68af0b80-3d27-4aba-84f9-bcdd30a9255b.
+2024-12-03 07:49:24,604 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz.
+2024-12-03 07:49:24,604 - INFO - assuming fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz is an FCIDUMP file.
+2024-12-03 07:49:24,607 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,608 - INFO - instance_data_object_uuid 68af0b80-3d27-4aba-84f9-bcdd30a9255b is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,608 - INFO - task UUID: 6c39d3a7-c71a-4049-a8c7-3a3a4b61d8da...
+2024-12-03 07:49:24,608 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,608 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,608 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,609 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,610 - INFO - number of orbitals:  30
+2024-12-03 07:49:24,610 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,610 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,610 - INFO - moving on ...
+2024-12-03 07:49:24,610 - INFO - task UUID: 1ade03f3-06b1-4e95-b271-fea5a6343829...
+2024-12-03 07:49:24,610 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,610 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,610 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,611 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,611 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,612 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,612 - INFO - supporting data file UUID: f738fcd6-7ddc-4d70-8ff9-4019e3718b04.
+2024-12-03 07:49:24,612 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz.
+2024-12-03 07:49:24,612 - INFO - assuming fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz is an FCIDUMP file.
+2024-12-03 07:49:24,615 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,616 - INFO - instance_data_object_uuid f738fcd6-7ddc-4d70-8ff9-4019e3718b04 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,616 - INFO - task UUID: ff0da1e2-2c76-4589-aefa-c13bb1a1ef8f...
+2024-12-03 07:49:24,616 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,616 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,616 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,617 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,618 - INFO - number of orbitals:  31
+2024-12-03 07:49:24,618 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,618 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,618 - INFO - moving on ...
+2024-12-03 07:49:24,618 - INFO - task UUID: a9c90f98-6557-44d2-9ca0-0c9122f4080c...
+2024-12-03 07:49:24,618 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,618 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,618 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,619 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,620 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,620 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,620 - INFO - supporting data file UUID: 027490ba-34f9-4340-89ab-27fd110d2821.
+2024-12-03 07:49:24,620 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz.
+2024-12-03 07:49:24,620 - INFO - assuming fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz is an FCIDUMP file.
+2024-12-03 07:49:24,624 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,624 - INFO - instance_data_object_uuid 027490ba-34f9-4340-89ab-27fd110d2821 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,624 - INFO - task UUID: a16168e2-98cd-430d-a180-84f64b4d5e75...
+2024-12-03 07:49:24,624 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,624 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,624 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,625 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,626 - INFO - number of orbitals:  31
+2024-12-03 07:49:24,626 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,626 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,626 - INFO - moving on ...
+2024-12-03 07:49:24,626 - INFO - task UUID: 590c2f0b-964b-4d09-96ad-101a9be59cab...
+2024-12-03 07:49:24,626 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,626 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,626 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,627 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,628 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,628 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,628 - INFO - supporting data file UUID: 72343006-774e-4192-b481-fa840ed25573.
+2024-12-03 07:49:24,628 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz.
+2024-12-03 07:49:24,628 - INFO - assuming fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz is an FCIDUMP file.
+2024-12-03 07:49:24,632 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,632 - INFO - instance_data_object_uuid 72343006-774e-4192-b481-fa840ed25573 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,632 - INFO - task UUID: 6e617348-d0b3-4b6d-9923-ea54ba5cf751...
+2024-12-03 07:49:24,632 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,632 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,632 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,633 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,634 - INFO - number of orbitals:  31
+2024-12-03 07:49:24,634 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,634 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,634 - INFO - moving on ...
+2024-12-03 07:49:24,634 - INFO - parsing ../problem_instances/problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json
+2024-12-03 07:49:24,634 - INFO - problem_instance UUID: 886ad5bf-d487-48c8-b08c-c9f82b84ed5d
+2024-12-03 07:49:24,634 - INFO - problem_instance short name: CuO_0
+2024-12-03 07:49:24,634 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,634 - INFO - task UUID: 37e1f17b-384d-423d-860b-c75b9dcff951...
+2024-12-03 07:49:24,635 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,635 - INFO - number of orbitals:  76
+2024-12-03 07:49:24,635 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,635 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,636 - INFO - moving on ...
+2024-12-03 07:49:24,636 - INFO - parsing ../problem_instances/problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json
+2024-12-03 07:49:24,636 - INFO - problem_instance UUID: 208f2e50-2b56-4e72-815a-cba5cec1264c
+2024-12-03 07:49:24,636 - INFO - problem_instance short name: h2_s_0
+2024-12-03 07:49:24,636 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,636 - INFO - task UUID: f2f09d9f-8328-4d4a-ba91-089f9e56bf0d...
+2024-12-03 07:49:24,637 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,637 - INFO - number of orbitals:  28
+2024-12-03 07:49:24,637 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,637 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,637 - INFO - moving on ...
+2024-12-03 07:49:24,637 - INFO - task UUID: 3d5186f9-82b3-4de0-9bc1-242d7bdb678a...
+2024-12-03 07:49:24,638 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,638 - INFO - number of orbitals:  119
+2024-12-03 07:49:24,639 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,639 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,639 - INFO - moving on ...
+2024-12-03 07:49:24,639 - INFO - task UUID: ec0baf59-05f5-49df-b5e5-8f887d822a10...
+2024-12-03 07:49:24,640 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,640 - INFO - number of orbitals:  62
+2024-12-03 07:49:24,640 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,640 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,640 - INFO - moving on ...
+2024-12-03 07:49:24,640 - INFO - parsing ../problem_instances/problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json
+2024-12-03 07:49:24,640 - INFO - problem_instance UUID: 9823b0dd-87b6-4793-9741-e8cbcf2b50c0
+2024-12-03 07:49:24,640 - INFO - problem_instance short name: Ti_1
+2024-12-03 07:49:24,640 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,640 - INFO - task UUID: 2cd76a23-0514-458a-b588-94e2d10564d3...
+2024-12-03 07:49:24,641 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,641 - INFO - number of orbitals:  54
+2024-12-03 07:49:24,641 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,641 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,641 - INFO - moving on ...
+2024-12-03 07:49:24,641 - INFO - task UUID: c7049602-5460-4277-8148-d9c66012f8f0...
+2024-12-03 07:49:24,642 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,643 - INFO - number of orbitals:  88
+2024-12-03 07:49:24,643 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,643 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,643 - INFO - moving on ...
+2024-12-03 07:49:24,643 - INFO - parsing ../problem_instances/problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json
+2024-12-03 07:49:24,643 - INFO - problem_instance UUID: 2e61ba35-b6b0-42b5-b3e8-d25bd83145ba
+2024-12-03 07:49:24,643 - INFO - problem_instance short name: p2_0
+2024-12-03 07:49:24,643 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,643 - INFO - task UUID: 084acde0-d1c7-4721-aa45-acb4832e0998...
+2024-12-03 07:49:24,644 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,644 - INFO - number of orbitals:  36
+2024-12-03 07:49:24,644 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,644 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,644 - INFO - moving on ...
+2024-12-03 07:49:24,644 - INFO - task UUID: e61df0de-0a97-4204-9fb9-3995c30d7999...
+2024-12-03 07:49:24,645 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,646 - INFO - number of orbitals:  118
+2024-12-03 07:49:24,646 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,646 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,646 - INFO - moving on ...
+2024-12-03 07:49:24,646 - INFO - task UUID: 23a06c81-be81-4f88-98ab-9e7030c909ef...
+2024-12-03 07:49:24,647 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,647 - INFO - number of orbitals:  68
+2024-12-03 07:49:24,647 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,647 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,647 - INFO - moving on ...
+2024-12-03 07:49:24,647 - INFO - parsing ../problem_instances/problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json
+2024-12-03 07:49:24,647 - INFO - problem_instance UUID: e0f6ed02-6502-454b-bf2c-e7994e0510f4
+2024-12-03 07:49:24,647 - INFO - problem_instance short name: c_h4_0
+2024-12-03 07:49:24,647 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,647 - INFO - task UUID: 443371ce-c80d-450d-b281-ac1c4d5ecc4d...
+2024-12-03 07:49:24,648 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,648 - INFO - number of orbitals:  34
+2024-12-03 07:49:24,649 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,649 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,649 - INFO - moving on ...
+2024-12-03 07:49:24,649 - INFO - task UUID: f936469c-1d1e-4295-a006-84a778c1714c...
+2024-12-03 07:49:24,650 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,650 - INFO - number of orbitals:  86
+2024-12-03 07:49:24,650 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,650 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,650 - INFO - moving on ...
+2024-12-03 07:49:24,650 - INFO - parsing ../problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-03 07:49:24,650 - INFO - problem_instance UUID: c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7
+2024-12-03 07:49:24,650 - INFO - problem_instance short name: Sc_1
+2024-12-03 07:49:24,650 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,650 - INFO - task UUID: ca6f7678-0952-4fe4-83fe-c4455a682132...
+2024-12-03 07:49:24,651 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,651 - INFO - number of orbitals:  54
+2024-12-03 07:49:24,651 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,652 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,652 - INFO - moving on ...
+2024-12-03 07:49:24,652 - INFO - task UUID: 10119019-eea2-45c9-a748-e206780c4235...
+2024-12-03 07:49:24,653 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,653 - INFO - number of orbitals:  135
+2024-12-03 07:49:24,653 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,653 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,653 - INFO - moving on ...
+2024-12-03 07:49:24,653 - INFO - task UUID: 78d5e5ba-0b2c-4cfe-92c5-f1c749150015...
+2024-12-03 07:49:24,654 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,654 - INFO - number of orbitals:  88
+2024-12-03 07:49:24,654 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,654 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,654 - INFO - moving on ...
+2024-12-03 07:49:24,654 - INFO - parsing ../problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json
+2024-12-03 07:49:24,654 - INFO - problem_instance UUID: a0a07bfe-aac2-4d61-9425-009953899b3b
+2024-12-03 07:49:24,654 - INFO - problem_instance short name: si_h2_singlet_0
+2024-12-03 07:49:24,654 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,655 - INFO - task UUID: 240f7830-f4e1-4301-b0af-ab8936851796...
+2024-12-03 07:49:24,656 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,656 - INFO - number of orbitals:  28
+2024-12-03 07:49:24,656 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,656 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,656 - INFO - moving on ...
+2024-12-03 07:49:24,656 - INFO - task UUID: 50de76ad-110a-4c09-836a-64cc60c87f9a...
+2024-12-03 07:49:24,657 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,657 - INFO - number of orbitals:  119
+2024-12-03 07:49:24,657 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,657 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,657 - INFO - moving on ...
+2024-12-03 07:49:24,657 - INFO - task UUID: 5e1dcd34-1373-4f34-b9df-d738a8cf4db6...
+2024-12-03 07:49:24,658 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,658 - INFO - number of orbitals:  62
+2024-12-03 07:49:24,658 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,658 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,658 - INFO - moving on ...
+2024-12-03 07:49:24,659 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
+2024-12-03 07:49:24,659 - INFO - problem_instance UUID: 766ba2da-e72a-4e03-a739-f97269026fc4
+2024-12-03 07:49:24,659 - INFO - problem_instance short name: planted_solution_0011
+2024-12-03 07:49:24,659 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,659 - INFO - task UUID: 0021e256-8e13-42db-839d-e9155e8af82c...
+2024-12-03 07:49:24,660 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,660 - INFO - number of orbitals:  31
+2024-12-03 07:49:24,660 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 07:49:24,660 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,660 - INFO - moving on ...
+2024-12-03 07:49:24,660 - INFO - parsing ../problem_instances/problem_instance.ozone.9560107e-f1ad-4480-aa51-ef03edda6e19.json
+2024-12-03 07:49:24,660 - INFO - problem_instance UUID: 9560107e-f1ad-4480-aa51-ef03edda6e19
+2024-12-03 07:49:24,660 - INFO - problem_instance short name: ozone
+2024-12-03 07:49:24,660 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,660 - INFO - task UUID: 881f5275-83eb-470c-80fe-eebb7ced30e9...
+2024-12-03 07:49:24,660 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,661 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,661 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,662 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,662 - INFO - number of orbitals:  42
+2024-12-03 07:49:24,662 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,662 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,662 - INFO - moving on ...
+2024-12-03 07:49:24,662 - INFO - task UUID: e0de65ed-e45e-46e0-a57b-c6ad4efbdafe...
+2024-12-03 07:49:24,662 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,662 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,662 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,663 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,664 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,664 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,664 - INFO - supporting data file UUID: 598f7475-c056-4a46-8d20-5159c73e5d02.
+2024-12-03 07:49:24,664 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz.
+2024-12-03 07:49:24,664 - INFO - assuming FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz is an FCIDUMP file.
+2024-12-03 07:49:24,668 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,668 - INFO - instance_data_object_uuid 598f7475-c056-4a46-8d20-5159c73e5d02 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,668 - INFO - task UUID: 6918e02b-1e04-40bf-a800-1c9ed100d261...
+2024-12-03 07:49:24,668 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,668 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,668 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,669 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,670 - INFO - number of orbitals:  90
+2024-12-03 07:49:24,670 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,670 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,670 - INFO - moving on ...
+2024-12-03 07:49:24,670 - INFO - task UUID: a2ad41b8-37bb-44e1-be3e-df1052952e9c...
+2024-12-03 07:49:24,670 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,670 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,670 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,671 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,672 - INFO - number of orbitals:  42
+2024-12-03 07:49:24,672 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,672 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,672 - INFO - moving on ...
+2024-12-03 07:49:24,672 - INFO - task UUID: b4968ccd-6711-4173-8f80-f16094b3e0cd...
+2024-12-03 07:49:24,672 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,672 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,672 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,673 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,674 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,674 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,674 - INFO - supporting data file UUID: 93698b08-3188-4961-b551-50ac2c1e62b3.
+2024-12-03 07:49:24,674 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz.
+2024-12-03 07:49:24,674 - INFO - assuming FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz is an FCIDUMP file.
+2024-12-03 07:49:24,677 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,678 - INFO - instance_data_object_uuid 93698b08-3188-4961-b551-50ac2c1e62b3 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,678 - INFO - task UUID: ee2925f1-a302-4c21-b33c-5cb30b10270f...
+2024-12-03 07:49:24,678 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,678 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,678 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,679 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,679 - INFO - number of orbitals:  90
+2024-12-03 07:49:24,679 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,679 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,679 - INFO - moving on ...
+2024-12-03 07:49:24,680 - INFO - parsing ../problem_instances/problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json
+2024-12-03 07:49:24,680 - INFO - problem_instance UUID: d5c7ab73-dfc1-499e-9027-601476004107
+2024-12-03 07:49:24,680 - INFO - problem_instance short name: Cu_1
+2024-12-03 07:49:24,680 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,680 - INFO - task UUID: 5f5fee92-5821-4d38-a54a-d204660f205f...
+2024-12-03 07:49:24,681 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,681 - INFO - number of orbitals:  54
+2024-12-03 07:49:24,681 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,681 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,681 - INFO - moving on ...
+2024-12-03 07:49:24,681 - INFO - task UUID: 1c7f5399-8982-4daf-81a5-7cef4e4588cc...
+2024-12-03 07:49:24,682 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,682 - INFO - number of orbitals:  88
+2024-12-03 07:49:24,682 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,682 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,682 - INFO - moving on ...
+2024-12-03 07:49:24,682 - INFO - parsing ../problem_instances/problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json
+2024-12-03 07:49:24,682 - INFO - problem_instance UUID: e0f6ed02-6502-454b-bf2c-e7994e0510f4
+2024-12-03 07:49:24,682 - INFO - problem_instance short name: c_h4_0
+2024-12-03 07:49:24,682 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,683 - INFO - task UUID: 443371ce-c80d-450d-b281-ac1c4d5ecc4d...
+2024-12-03 07:49:24,683 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,684 - INFO - number of orbitals:  34
+2024-12-03 07:49:24,684 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,684 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,684 - INFO - moving on ...
+2024-12-03 07:49:24,684 - INFO - task UUID: f936469c-1d1e-4295-a006-84a778c1714c...
+2024-12-03 07:49:24,685 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,685 - INFO - number of orbitals:  86
+2024-12-03 07:49:24,685 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,685 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,685 - INFO - moving on ...
+2024-12-03 07:49:24,685 - INFO - parsing ../problem_instances/problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json
+2024-12-03 07:49:24,685 - INFO - problem_instance UUID: 55d0ed82-0560-4448-8459-c2ba00654d9d
+2024-12-03 07:49:24,685 - INFO - problem_instance short name: FeO_0
+2024-12-03 07:49:24,685 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,685 - INFO - task UUID: b8344eb5-f574-4198-b917-8312240ba288...
+2024-12-03 07:49:24,686 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,686 - INFO - number of orbitals:  76
+2024-12-03 07:49:24,686 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,686 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,686 - INFO - moving on ...
+2024-12-03 07:49:24,686 - INFO - parsing ../problem_instances/problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json
+2024-12-03 07:49:24,687 - INFO - problem_instance UUID: 33c9a058-7a67-454c-856c-2519ba55b44d
+2024-12-03 07:49:24,687 - INFO - problem_instance short name: Fe_1
+2024-12-03 07:49:24,687 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,687 - INFO - task UUID: a7e26b10-bd6b-457c-978e-9050f6529007...
+2024-12-03 07:49:24,688 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,688 - INFO - number of orbitals:  54
+2024-12-03 07:49:24,688 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,688 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,688 - INFO - moving on ...
+2024-12-03 07:49:24,688 - INFO - task UUID: 6ab8d16c-b8f3-4780-b278-dad81646ca8c...
+2024-12-03 07:49:24,689 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,689 - INFO - number of orbitals:  88
+2024-12-03 07:49:24,689 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,689 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,689 - INFO - moving on ...
+2024-12-03 07:49:24,689 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
+2024-12-03 07:49:24,689 - INFO - problem_instance UUID: 7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13
+2024-12-03 07:49:24,689 - INFO - problem_instance short name: planted_solution_0005
+2024-12-03 07:49:24,689 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,689 - INFO - task UUID: a41a284c-7baa-438e-9323-532091c7a78f...
+2024-12-03 07:49:24,690 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,691 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,691 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,691 - INFO - supporting data file UUID: 0ddeaaab-a6ef-436b-8189-290afa6408ea.
+2024-12-03 07:49:24,691 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz.
+2024-12-03 07:49:24,691 - INFO - assuming fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz is an FCIDUMP file.
+2024-12-03 07:49:24,694 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,695 - INFO - instance_data_object_uuid 0ddeaaab-a6ef-436b-8189-290afa6408ea is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,695 - INFO - parsing ../problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json
+2024-12-03 07:49:24,695 - INFO - problem_instance UUID: a0a07bfe-aac2-4d61-9425-009953899b3b
+2024-12-03 07:49:24,695 - INFO - problem_instance short name: si_h2_singlet_0
+2024-12-03 07:49:24,695 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,695 - INFO - task UUID: 240f7830-f4e1-4301-b0af-ab8936851796...
+2024-12-03 07:49:24,696 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,696 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,696 - INFO - number of supporting files: 2
+2024-12-03 07:49:24,696 - INFO - supporting data file UUID: 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.
+2024-12-03 07:49:24,696 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz.
+2024-12-03 07:49:24,696 - INFO - assuming fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz is an FCIDUMP file.
+2024-12-03 07:49:24,700 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,700 - INFO - instance_data_object_uuid 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,700 - INFO - supporting data file UUID: d08c3329-01e1-46ce-b57b-25dfe315271e.
+2024-12-03 07:49:24,700 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk.
+2024-12-03 07:49:24,700 - INFO - assuming si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 07:49:24,700 - INFO - task UUID: 50de76ad-110a-4c09-836a-64cc60c87f9a...
+2024-12-03 07:49:24,701 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,702 - INFO - number of orbitals:  119
+2024-12-03 07:49:24,702 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,702 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,702 - INFO - moving on ...
+2024-12-03 07:49:24,702 - INFO - task UUID: 5e1dcd34-1373-4f34-b9df-d738a8cf4db6...
+2024-12-03 07:49:24,703 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,703 - INFO - number of orbitals:  62
+2024-12-03 07:49:24,703 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,703 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,703 - INFO - moving on ...
+2024-12-03 07:49:24,703 - INFO - parsing ../problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json
+2024-12-03 07:49:24,703 - INFO - problem_instance UUID: e2212cdf-adef-454a-b218-05041d723c55
+2024-12-03 07:49:24,703 - INFO - problem_instance short name: MnO_0
+2024-12-03 07:49:24,703 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,703 - INFO - task UUID: f0ee8150-86e2-4f9e-ae35-95af38f3c69e...
+2024-12-03 07:49:24,704 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,704 - INFO - number of orbitals:  76
+2024-12-03 07:49:24,704 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,704 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,705 - INFO - moving on ...
+2024-12-03 07:49:24,705 - INFO - parsing ../problem_instances/problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
+2024-12-03 07:49:24,705 - INFO - problem_instance UUID: 8a3787cc-d3d0-42a8-d9a9-7de2aed45208
+2024-12-03 07:49:24,705 - INFO - problem_instance short name: mo_n2_pincer
+2024-12-03 07:49:24,705 - INFO - contains 16 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,705 - INFO - task UUID: aaae8d93-cb88-41ee-8f11-c70cc9b0d7fb...
+2024-12-03 07:49:24,705 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,705 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,705 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,706 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,707 - INFO - number of orbitals:  55
+2024-12-03 07:49:24,707 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,707 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,707 - INFO - moving on ...
+2024-12-03 07:49:24,707 - INFO - task UUID: 5547bb48-fac6-4426-91ad-c4853ce421aa...
+2024-12-03 07:49:24,707 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,707 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,707 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,708 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,709 - INFO - number of orbitals:  70
+2024-12-03 07:49:24,709 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,709 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,709 - INFO - moving on ...
+2024-12-03 07:49:24,709 - INFO - task UUID: db75bf65-181b-40c2-b978-26453437c2b0...
+2024-12-03 07:49:24,709 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,709 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,709 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,710 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,711 - INFO - number of orbitals:  55
+2024-12-03 07:49:24,711 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,711 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,711 - INFO - moving on ...
+2024-12-03 07:49:24,711 - INFO - task UUID: ab482d50-9a85-48d9-aa17-83dcbb38614b...
+2024-12-03 07:49:24,711 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,711 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,711 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,712 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,713 - INFO - number of orbitals:  69
+2024-12-03 07:49:24,713 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,713 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,713 - INFO - moving on ...
+2024-12-03 07:49:24,713 - INFO - task UUID: b628f4be-582f-4f23-96eb-c8b9e0005e4a...
+2024-12-03 07:49:24,713 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,713 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,713 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,714 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,714 - INFO - number of orbitals:  31
+2024-12-03 07:49:24,714 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,714 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,714 - INFO - moving on ...
+2024-12-03 07:49:24,714 - INFO - task UUID: c436c481-00d1-49ec-8d0e-0a5e83a8df19...
+2024-12-03 07:49:24,714 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,715 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,715 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,716 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,716 - INFO - number of orbitals:  45
+2024-12-03 07:49:24,716 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,716 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,716 - INFO - moving on ...
+2024-12-03 07:49:24,716 - INFO - task UUID: 349e9cbe-d675-411f-b6b8-be846c27902c...
+2024-12-03 07:49:24,716 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,716 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,716 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,717 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,718 - INFO - number of orbitals:  55
+2024-12-03 07:49:24,718 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,718 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,718 - INFO - moving on ...
+2024-12-03 07:49:24,718 - INFO - task UUID: 3eccbccf-e84a-44b9-b775-cef772cd84f0...
+2024-12-03 07:49:24,718 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,718 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,718 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,719 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,720 - INFO - number of orbitals:  69
+2024-12-03 07:49:24,720 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,720 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,720 - INFO - moving on ...
+2024-12-03 07:49:24,720 - INFO - task UUID: 4c240146-6b8b-4fa5-88e4-41cbd39c8ac3...
+2024-12-03 07:49:24,720 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,720 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,720 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,721 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,721 - INFO - number of orbitals:  31
+2024-12-03 07:49:24,721 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,721 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,722 - INFO - moving on ...
+2024-12-03 07:49:24,722 - INFO - task UUID: c582e543-075c-4fa1-b189-5e7455286d82...
+2024-12-03 07:49:24,722 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,722 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,722 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,723 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,723 - INFO - number of orbitals:  45
+2024-12-03 07:49:24,723 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,723 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,723 - INFO - moving on ...
+2024-12-03 07:49:24,723 - INFO - task UUID: 3fa3940d-8a68-44ae-9223-7346404651e6...
+2024-12-03 07:49:24,723 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,724 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,724 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,725 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,725 - INFO - number of orbitals:  31
+2024-12-03 07:49:24,725 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,725 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,725 - INFO - moving on ...
+2024-12-03 07:49:24,725 - INFO - task UUID: eadd62e9-ee3d-4193-94de-7735a529edce...
+2024-12-03 07:49:24,725 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,725 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,725 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,726 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,727 - INFO - number of orbitals:  45
+2024-12-03 07:49:24,727 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,727 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,727 - INFO - moving on ...
+2024-12-03 07:49:24,727 - INFO - task UUID: b900c4a3-fe87-4df7-96b7-2767ccdc1d56...
+2024-12-03 07:49:24,727 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,727 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,727 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,728 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,729 - INFO - number of orbitals:  31
+2024-12-03 07:49:24,729 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,729 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,729 - INFO - moving on ...
+2024-12-03 07:49:24,729 - INFO - task UUID: 7fc4c1d7-3469-40a3-9cd8-4354b6acf01d...
+2024-12-03 07:49:24,729 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,729 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,729 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,731 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,731 - INFO - number of orbitals:  45
+2024-12-03 07:49:24,731 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,732 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,732 - INFO - moving on ...
+2024-12-03 07:49:24,732 - INFO - task UUID: 09b81c3d-aee1-4bc3-98ce-a72da477b108...
+2024-12-03 07:49:24,732 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,732 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,732 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,733 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,734 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,734 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,734 - INFO - supporting data file UUID: e701d53e-63fe-47f1-b727-39457c9207e6.
+2024-12-03 07:49:24,734 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz.
+2024-12-03 07:49:24,734 - INFO - assuming fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz is an FCIDUMP file.
+2024-12-03 07:49:24,739 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,739 - INFO - instance_data_object_uuid e701d53e-63fe-47f1-b727-39457c9207e6 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,739 - INFO - task UUID: 87d59f7c-e397-42dc-aa6e-00200d8697aa...
+2024-12-03 07:49:24,739 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,739 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,739 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,740 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,741 - INFO - number of orbitals:  39
+2024-12-03 07:49:24,741 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,741 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,741 - INFO - moving on ...
+2024-12-03 07:49:24,741 - INFO - parsing ../problem_instances/problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json
+2024-12-03 07:49:24,741 - INFO - problem_instance UUID: e3e78b41-577d-4536-a63f-7e968eeb6493
+2024-12-03 07:49:24,741 - INFO - problem_instance short name: f2_0
+2024-12-03 07:49:24,741 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,741 - INFO - task UUID: 94fc2317-29af-43a1-aaec-dade9850ca27...
+2024-12-03 07:49:24,742 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,743 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,743 - INFO - number of supporting files: 2
+2024-12-03 07:49:24,743 - INFO - supporting data file UUID: ac269a87-2bc4-458e-8f4a-64f524c77044.
+2024-12-03 07:49:24,743 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz.
+2024-12-03 07:49:24,743 - INFO - assuming fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz is an FCIDUMP file.
+2024-12-03 07:49:24,747 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,747 - INFO - instance_data_object_uuid ac269a87-2bc4-458e-8f4a-64f524c77044 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,747 - INFO - supporting data file UUID: 6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.
+2024-12-03 07:49:24,747 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk.
+2024-12-03 07:49:24,747 - INFO - assuming f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 07:49:24,747 - INFO - task UUID: fa8e83f2-cec5-4609-9b77-d713608a6b53...
+2024-12-03 07:49:24,748 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,748 - INFO - number of orbitals:  110
+2024-12-03 07:49:24,748 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,748 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,748 - INFO - moving on ...
+2024-12-03 07:49:24,748 - INFO - task UUID: 3fb371ad-c738-40ae-b9ae-80e5bce8f2ac...
+2024-12-03 07:49:24,749 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,750 - INFO - number of orbitals:  60
+2024-12-03 07:49:24,750 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,750 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,750 - INFO - moving on ...
+2024-12-03 07:49:24,750 - INFO - parsing ../problem_instances/problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json
+2024-12-03 07:49:24,750 - INFO - problem_instance UUID: 6d355019-13aa-41fc-a530-31d5f968ba22
+2024-12-03 07:49:24,750 - INFO - problem_instance short name: li_h_0
+2024-12-03 07:49:24,750 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,750 - INFO - task UUID: 92917287-d937-410c-bb70-c1f34224fab7...
+2024-12-03 07:49:24,751 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,751 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,751 - INFO - number of supporting files: 2
+2024-12-03 07:49:24,751 - INFO - supporting data file UUID: 9c6f0876-5690-4391-a98c-0347d111257e.
+2024-12-03 07:49:24,751 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz.
+2024-12-03 07:49:24,751 - INFO - assuming fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz is an FCIDUMP file.
+2024-12-03 07:49:24,755 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,756 - INFO - instance_data_object_uuid 9c6f0876-5690-4391-a98c-0347d111257e is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,756 - INFO - supporting data file UUID: 0be93350-ebd5-4fd0-bbbe-029a7cc7681b.
+2024-12-03 07:49:24,756 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk.
+2024-12-03 07:49:24,756 - INFO - assuming li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 07:49:24,756 - INFO - task UUID: 13b4bdcc-1cef-419a-92b1-156febff71d4...
+2024-12-03 07:49:24,757 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,757 - INFO - number of orbitals:  85
+2024-12-03 07:49:24,757 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,757 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,757 - INFO - moving on ...
+2024-12-03 07:49:24,757 - INFO - task UUID: d15db194-aa2d-4de9-8f86-fcffeb82f38b...
+2024-12-03 07:49:24,758 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,758 - INFO - number of orbitals:  44
+2024-12-03 07:49:24,758 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,758 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,758 - INFO - moving on ...
+2024-12-03 07:49:24,759 - INFO - parsing ../problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json
+2024-12-03 07:49:24,759 - INFO - problem_instance UUID: 3f141f05-532b-478d-b38a-2ae07baadc88
+2024-12-03 07:49:24,759 - INFO - problem_instance short name: na_cl_0
+2024-12-03 07:49:24,759 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,759 - INFO - task UUID: da831b60-89ce-4c01-96f9-c9f8a4512aab...
+2024-12-03 07:49:24,760 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,760 - INFO - number of orbitals:  36
+2024-12-03 07:49:24,760 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,760 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,760 - INFO - moving on ...
+2024-12-03 07:49:24,760 - INFO - task UUID: a2f9649f-0f47-4a5d-a6a7-b0bebc848797...
+2024-12-03 07:49:24,761 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,761 - INFO - number of orbitals:  118
+2024-12-03 07:49:24,761 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,761 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,761 - INFO - moving on ...
+2024-12-03 07:49:24,761 - INFO - task UUID: 01ec60f7-d38a-4c33-a498-659a388e10ee...
+2024-12-03 07:49:24,762 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,763 - INFO - number of orbitals:  68
+2024-12-03 07:49:24,763 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,763 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,763 - INFO - moving on ...
+2024-12-03 07:49:24,763 - INFO - parsing ../problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json
+2024-12-03 07:49:24,763 - INFO - problem_instance UUID: 7ca1486c-06a5-47c1-b8ab-eab491ffc68b
+2024-12-03 07:49:24,763 - INFO - problem_instance short name: c_h2_singlet_0
+2024-12-03 07:49:24,763 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,763 - INFO - task UUID: 5f0ac7ac-1dcc-46a6-bfa0-6e76c73a0bdd...
+2024-12-03 07:49:24,764 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,764 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,764 - INFO - number of supporting files: 2
+2024-12-03 07:49:24,764 - INFO - supporting data file UUID: 290cfb48-dbdd-4915-bbaf-b0bc69fa070c.
+2024-12-03 07:49:24,764 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz.
+2024-12-03 07:49:24,764 - INFO - assuming fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz is an FCIDUMP file.
+2024-12-03 07:49:24,768 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,768 - INFO - instance_data_object_uuid 290cfb48-dbdd-4915-bbaf-b0bc69fa070c is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,769 - INFO - supporting data file UUID: c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.
+2024-12-03 07:49:24,769 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk.
+2024-12-03 07:49:24,769 - INFO - assuming c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 07:49:24,769 - INFO - task UUID: 6a16e45d-545d-4827-9617-3c83fb323a97...
+2024-12-03 07:49:24,770 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,770 - INFO - number of orbitals:  115
+2024-12-03 07:49:24,770 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,770 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,770 - INFO - moving on ...
+2024-12-03 07:49:24,770 - INFO - task UUID: 8fa0ddcf-9b98-4144-8250-522f38c28b02...
+2024-12-03 07:49:24,771 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,772 - INFO - number of orbitals:  58
+2024-12-03 07:49:24,772 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,772 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,772 - INFO - moving on ...
+2024-12-03 07:49:24,772 - INFO - parsing ../problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json
+2024-12-03 07:49:24,772 - INFO - problem_instance UUID: 3987b2dd-25bc-44e2-b516-dbc3f670a9c3
+2024-12-03 07:49:24,772 - INFO - problem_instance short name: c_o2_0
+2024-12-03 07:49:24,772 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,772 - INFO - task UUID: 615c9d78-2b84-4c7b-ab6b-ba05b188f50a...
+2024-12-03 07:49:24,773 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,773 - INFO - number of orbitals:  42
+2024-12-03 07:49:24,773 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,773 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,773 - INFO - moving on ...
+2024-12-03 07:49:24,773 - INFO - task UUID: a091c1a1-bde2-4a83-bf58-5010f7a8e1d4...
+2024-12-03 07:49:24,774 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,775 - INFO - number of orbitals:  90
+2024-12-03 07:49:24,775 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,775 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,775 - INFO - moving on ...
+2024-12-03 07:49:24,775 - INFO - parsing ../problem_instances/problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json
+2024-12-03 07:49:24,775 - INFO - problem_instance UUID: 886ad5bf-d487-48c8-b08c-c9f82b84ed5d
+2024-12-03 07:49:24,775 - INFO - problem_instance short name: CuO_0
+2024-12-03 07:49:24,775 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,775 - INFO - task UUID: 37e1f17b-384d-423d-860b-c75b9dcff951...
+2024-12-03 07:49:24,776 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,776 - INFO - number of orbitals:  76
+2024-12-03 07:49:24,776 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,776 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,777 - INFO - moving on ...
+2024-12-03 07:49:24,777 - INFO - parsing ../problem_instances/problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json
+2024-12-03 07:49:24,777 - INFO - problem_instance UUID: 892e3341-7186-44c6-9a1a-20f270ddc8b8
+2024-12-03 07:49:24,777 - INFO - problem_instance short name: h_f_0
+2024-12-03 07:49:24,777 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,777 - INFO - task UUID: b59bd259-4941-4cec-bca5-e2795c35d8e0...
+2024-12-03 07:49:24,778 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,778 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,778 - INFO - number of supporting files: 2
+2024-12-03 07:49:24,778 - INFO - supporting data file UUID: b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.
+2024-12-03 07:49:24,778 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz.
+2024-12-03 07:49:24,778 - INFO - assuming fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz is an FCIDUMP file.
+2024-12-03 07:49:24,782 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,783 - INFO - instance_data_object_uuid b93a2eeb-79c3-4f98-8919-f5e0aaedcea7 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,783 - INFO - supporting data file UUID: 3bb657ac-2131-4ee7-9859-9e4ff876245a.
+2024-12-03 07:49:24,783 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk.
+2024-12-03 07:49:24,783 - INFO - assuming h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 07:49:24,783 - INFO - task UUID: 9e3c577f-a25d-42f5-a809-61dfb63a52de...
+2024-12-03 07:49:24,784 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,784 - INFO - number of orbitals:  85
+2024-12-03 07:49:24,784 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,784 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,784 - INFO - moving on ...
+2024-12-03 07:49:24,784 - INFO - task UUID: daa86ad6-bda9-4d47-a50d-4ec34801bd82...
+2024-12-03 07:49:24,785 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,786 - INFO - number of orbitals:  44
+2024-12-03 07:49:24,786 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,786 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,786 - INFO - moving on ...
+2024-12-03 07:49:24,786 - INFO - parsing ../problem_instances/problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json
+2024-12-03 07:49:24,786 - INFO - problem_instance UUID: 1448d27d-bfa9-470f-a6c8-864a295b66f4
+2024-12-03 07:49:24,786 - INFO - problem_instance short name: Cu_0
+2024-12-03 07:49:24,786 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,786 - INFO - task UUID: 7f0518e8-e2c8-4912-8268-4de4cd504084...
+2024-12-03 07:49:24,787 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,788 - INFO - number of orbitals:  54
+2024-12-03 07:49:24,788 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,788 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,788 - INFO - moving on ...
+2024-12-03 07:49:24,788 - INFO - task UUID: 0f5171c4-cf55-4a82-99a2-c72edebce9c9...
+2024-12-03 07:49:24,789 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,789 - INFO - number of orbitals:  88
+2024-12-03 07:49:24,789 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,789 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,789 - INFO - moving on ...
+2024-12-03 07:49:24,789 - INFO - parsing ../problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json
+2024-12-03 07:49:24,789 - INFO - problem_instance UUID: 379781b8-5732-492e-9fca-6fad3fc3692a
+2024-12-03 07:49:24,789 - INFO - problem_instance short name: c_h3_cl_0
+2024-12-03 07:49:24,789 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,789 - INFO - task UUID: 0667179a-19eb-44b9-a544-dae8793fdc3f...
+2024-12-03 07:49:24,790 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,790 - INFO - number of orbitals:  47
+2024-12-03 07:49:24,791 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,791 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,791 - INFO - moving on ...
+2024-12-03 07:49:24,791 - INFO - task UUID: ae315bef-f3c6-4c84-93c5-0d8ab510ece3...
+2024-12-03 07:49:24,792 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,792 - INFO - number of orbitals:  106
+2024-12-03 07:49:24,792 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,792 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,792 - INFO - moving on ...
+2024-12-03 07:49:24,792 - INFO - parsing ../problem_instances/problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json
+2024-12-03 07:49:24,792 - INFO - problem_instance UUID: 8846a90e-96cb-4bc3-ad06-5388212f728e
+2024-12-03 07:49:24,792 - INFO - problem_instance short name: h_c_n_0
+2024-12-03 07:49:24,792 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,792 - INFO - task UUID: 94db0c2c-89f6-4c3d-b886-a3a6a2bdad1d...
+2024-12-03 07:49:24,793 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,793 - INFO - number of orbitals:  33
+2024-12-03 07:49:24,793 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,793 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,793 - INFO - moving on ...
+2024-12-03 07:49:24,794 - INFO - task UUID: c5ef4702-fc8d-4168-b594-8d5872fdb523...
+2024-12-03 07:49:24,794 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,795 - INFO - number of orbitals:  74
+2024-12-03 07:49:24,795 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,795 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,795 - INFO - moving on ...
+2024-12-03 07:49:24,795 - INFO - parsing ../problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json
+2024-12-03 07:49:24,795 - INFO - problem_instance UUID: b8fe08a4-82fe-4636-9812-b1e0666f95b5
+2024-12-03 07:49:24,795 - INFO - problem_instance short name: Cr_0
+2024-12-03 07:49:24,795 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,795 - INFO - task UUID: 5d85532e-9116-48a1-9810-7925c9ed9c57...
+2024-12-03 07:49:24,796 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,796 - INFO - number of orbitals:  54
+2024-12-03 07:49:24,796 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,796 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,796 - INFO - moving on ...
+2024-12-03 07:49:24,796 - INFO - task UUID: 35b59fd4-e046-4d69-ba52-4b94a7777ac3...
+2024-12-03 07:49:24,797 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,797 - INFO - number of orbitals:  88
+2024-12-03 07:49:24,797 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,797 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,797 - INFO - moving on ...
+2024-12-03 07:49:24,797 - INFO - parsing ../problem_instances/problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json
+2024-12-03 07:49:24,798 - INFO - problem_instance UUID: 1c3155e0-3679-4eff-bed0-57a1082672c3
+2024-12-03 07:49:24,798 - INFO - problem_instance short name: c_o_0
+2024-12-03 07:49:24,798 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,798 - INFO - task UUID: 02588640-a5ae-48e6-b28b-f6759886ab70...
+2024-12-03 07:49:24,799 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,799 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,799 - INFO - number of supporting files: 2
+2024-12-03 07:49:24,799 - INFO - supporting data file UUID: 5de3dbbd-1d79-45c9-ac75-4140ae123baa.
+2024-12-03 07:49:24,799 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz.
+2024-12-03 07:49:24,799 - INFO - assuming fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz is an FCIDUMP file.
+2024-12-03 07:49:24,803 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,803 - INFO - instance_data_object_uuid 5de3dbbd-1d79-45c9-ac75-4140ae123baa is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,803 - INFO - supporting data file UUID: b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.
+2024-12-03 07:49:24,803 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk.
+2024-12-03 07:49:24,803 - INFO - assuming c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 07:49:24,803 - INFO - task UUID: 7ea61c79-c0e5-453b-8fd0-b176cb8821a7...
+2024-12-03 07:49:24,804 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,804 - INFO - number of orbitals:  110
+2024-12-03 07:49:24,804 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,804 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,804 - INFO - moving on ...
+2024-12-03 07:49:24,804 - INFO - task UUID: a92f6594-5ccc-4385-9cb5-8c21b4407dcf...
+2024-12-03 07:49:24,805 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,806 - INFO - number of orbitals:  60
+2024-12-03 07:49:24,806 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,806 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,806 - INFO - moving on ...
+2024-12-03 07:49:24,806 - INFO - parsing ../problem_instances/problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json
+2024-12-03 07:49:24,806 - INFO - problem_instance UUID: 9fbd9b4c-5ea9-4095-af7b-7d4491399e42
+2024-12-03 07:49:24,806 - INFO - problem_instance short name: c2_h4_0
+2024-12-03 07:49:24,806 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,806 - INFO - task UUID: 26423f2e-e3e1-4bbb-b2ff-52bdae87d65b...
+2024-12-03 07:49:24,807 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,807 - INFO - number of orbitals:  48
+2024-12-03 07:49:24,807 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,807 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,807 - INFO - moving on ...
+2024-12-03 07:49:24,807 - INFO - task UUID: 9757b7c2-d420-4ebb-8da7-38238951a5ca...
+2024-12-03 07:49:24,808 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,809 - INFO - number of orbitals:  116
+2024-12-03 07:49:24,809 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,809 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,809 - INFO - moving on ...
+2024-12-03 07:49:24,809 - INFO - parsing ../problem_instances/problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json
+2024-12-03 07:49:24,809 - INFO - problem_instance UUID: bc202949-d76c-4962-b937-5c12b298b8b4
+2024-12-03 07:49:24,809 - INFO - problem_instance short name: Mn_0
+2024-12-03 07:49:24,809 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,809 - INFO - task UUID: 289f5dfe-e6d5-48a3-a6ae-25088321d3c6...
+2024-12-03 07:49:24,810 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,810 - INFO - number of orbitals:  54
+2024-12-03 07:49:24,810 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,810 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,810 - INFO - moving on ...
+2024-12-03 07:49:24,810 - INFO - task UUID: 24f12fad-130e-44fc-8b07-bc26c5a3d878...
+2024-12-03 07:49:24,811 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,811 - INFO - number of orbitals:  88
+2024-12-03 07:49:24,811 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,812 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,812 - INFO - moving on ...
+2024-12-03 07:49:24,812 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
+2024-12-03 07:49:24,812 - INFO - problem_instance UUID: b57eb979-5c09-4974-97b4-5862e109a1ae
+2024-12-03 07:49:24,812 - INFO - problem_instance short name: planted_solution_0008
+2024-12-03 07:49:24,812 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,812 - INFO - task UUID: af56de36-35aa-44b9-8eb7-b9c1e8f7d0f3...
+2024-12-03 07:49:24,813 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,813 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,813 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,813 - INFO - supporting data file UUID: 44060124-8f2d-4a91-80a9-5a29f0f4f716.
+2024-12-03 07:49:24,813 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz.
+2024-12-03 07:49:24,813 - INFO - assuming fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz is an FCIDUMP file.
+2024-12-03 07:49:24,821 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,821 - INFO - instance_data_object_uuid 44060124-8f2d-4a91-80a9-5a29f0f4f716 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,821 - INFO - parsing ../problem_instances/problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json
+2024-12-03 07:49:24,821 - INFO - problem_instance UUID: 67f72316-2262-44fb-8c0a-e159e1cd0cf0
+2024-12-03 07:49:24,821 - INFO - problem_instance short name: Sc_0
+2024-12-03 07:49:24,821 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,821 - INFO - task UUID: fb87d637-aaab-4e8f-8898-4ecca8bd0fe0...
+2024-12-03 07:49:24,822 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,823 - INFO - number of orbitals:  54
+2024-12-03 07:49:24,823 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,823 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,823 - INFO - moving on ...
+2024-12-03 07:49:24,823 - INFO - task UUID: 96c6a0d7-8a1e-4189-a934-833b80ade346...
+2024-12-03 07:49:24,824 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,824 - INFO - number of orbitals:  135
+2024-12-03 07:49:24,824 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,824 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,824 - INFO - moving on ...
+2024-12-03 07:49:24,824 - INFO - task UUID: dc1da839-0ccc-434c-bf9c-a3874ffc3b1c...
+2024-12-03 07:49:24,825 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,825 - INFO - number of orbitals:  88
+2024-12-03 07:49:24,826 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,826 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,826 - INFO - moving on ...
+2024-12-03 07:49:24,826 - INFO - parsing ../problem_instances/problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json
+2024-12-03 07:49:24,826 - INFO - problem_instance UUID: cc7044d7-28e0-4fe2-bd6b-c9c758da4776
+2024-12-03 07:49:24,826 - INFO - problem_instance short name: h2_o2_0
+2024-12-03 07:49:24,826 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,826 - INFO - task UUID: 85743547-31ba-48ff-b854-220e4b9b620f...
+2024-12-03 07:49:24,827 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,827 - INFO - number of orbitals:  38
+2024-12-03 07:49:24,827 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,827 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,827 - INFO - moving on ...
+2024-12-03 07:49:24,827 - INFO - task UUID: ae328238-7f54-43e2-bf9a-01c60563e578...
+2024-12-03 07:49:24,828 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,828 - INFO - number of orbitals:  88
+2024-12-03 07:49:24,829 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,829 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,829 - INFO - moving on ...
+2024-12-03 07:49:24,829 - INFO - parsing ../problem_instances/problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json
+2024-12-03 07:49:24,829 - INFO - problem_instance UUID: 162f41da-af43-427c-a8bc-ae9fa97ace95
+2024-12-03 07:49:24,829 - INFO - problem_instance short name: O_0
+2024-12-03 07:49:24,829 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,829 - INFO - task UUID: 402d5237-16a3-4eb8-8bd4-5dcf2cb14c36...
+2024-12-03 07:49:24,830 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,830 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,830 - INFO - number of supporting files: 2
+2024-12-03 07:49:24,830 - INFO - supporting data file UUID: c3e26bde-f8e2-4e34-a833-9176dc6c5d58.
+2024-12-03 07:49:24,830 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz.
+2024-12-03 07:49:24,830 - INFO - assuming fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz is an FCIDUMP file.
+2024-12-03 07:49:24,834 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,834 - INFO - instance_data_object_uuid c3e26bde-f8e2-4e34-a833-9176dc6c5d58 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,834 - INFO - supporting data file UUID: ea4019d6-415e-4efd-8627-d973327ce19e.
+2024-12-03 07:49:24,834 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk.
+2024-12-03 07:49:24,834 - INFO - assuming O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 07:49:24,834 - INFO - task UUID: b4e88a1e-f05f-4ff7-bd91-b24a5073c6ca...
+2024-12-03 07:49:24,835 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,836 - INFO - number of orbitals:  79
+2024-12-03 07:49:24,836 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,836 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,836 - INFO - moving on ...
+2024-12-03 07:49:24,836 - INFO - task UUID: 85a3a8d6-f2c7-458c-bbc3-25fd76d9afc0...
+2024-12-03 07:49:24,837 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,837 - INFO - number of orbitals:  45
+2024-12-03 07:49:24,837 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,837 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,837 - INFO - moving on ...
+2024-12-03 07:49:24,837 - INFO - parsing ../problem_instances/problem_instance.ru_macho.b78a10f2-ce8a-43c0-69ec-4cf666d8e85c.json
+2024-12-03 07:49:24,837 - INFO - problem_instance UUID: b78a10f2-ce8a-43c0-69ec-4cf666d8e85c
+2024-12-03 07:49:24,837 - INFO - problem_instance short name: ru_macho
+2024-12-03 07:49:24,837 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,837 - INFO - task UUID: 4357d5bb-ed2b-466a-947b-e868afb81d3d...
+2024-12-03 07:49:24,837 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,838 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,838 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,839 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,839 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,839 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,839 - INFO - supporting data file UUID: 1dc29784-ab7f-45a1-9821-31fea4363d74.
+2024-12-03 07:49:24,839 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz.
+2024-12-03 07:49:24,839 - INFO - assuming fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz is an FCIDUMP file.
+2024-12-03 07:49:24,843 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,843 - INFO - instance_data_object_uuid 1dc29784-ab7f-45a1-9821-31fea4363d74 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,843 - INFO - task UUID: b164af91-a758-445c-8e78-610ffd2ad795...
+2024-12-03 07:49:24,843 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,843 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,844 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,844 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,845 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,845 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,845 - INFO - supporting data file UUID: 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.
+2024-12-03 07:49:24,845 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz.
+2024-12-03 07:49:24,845 - INFO - assuming fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz is an FCIDUMP file.
+2024-12-03 07:49:24,849 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,849 - INFO - instance_data_object_uuid 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,849 - INFO - task UUID: 28bd4997-c04c-4914-9984-0101713041fe...
+2024-12-03 07:49:24,849 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,849 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,849 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,850 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,851 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,851 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,851 - INFO - supporting data file UUID: 587f69a8-4295-4d6d-811e-0eacfbc5f6dd.
+2024-12-03 07:49:24,851 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz.
+2024-12-03 07:49:24,851 - INFO - assuming fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz is an FCIDUMP file.
+2024-12-03 07:49:24,855 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,855 - INFO - instance_data_object_uuid 587f69a8-4295-4d6d-811e-0eacfbc5f6dd is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,855 - INFO - task UUID: dcf2b441-b297-4a89-ae18-5778ec2d674d...
+2024-12-03 07:49:24,855 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,855 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,855 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,857 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,857 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,857 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,857 - INFO - supporting data file UUID: 46aea10c-d57f-4133-9837-3c57d474d9a2.
+2024-12-03 07:49:24,857 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz.
+2024-12-03 07:49:24,857 - INFO - assuming fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz is an FCIDUMP file.
+2024-12-03 07:49:24,861 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,862 - INFO - instance_data_object_uuid 46aea10c-d57f-4133-9837-3c57d474d9a2 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,862 - INFO - task UUID: 6346b7fe-a4a5-4b10-a79b-706d4339923e...
+2024-12-03 07:49:24,862 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,862 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,862 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,863 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,864 - INFO - number of orbitals:  33
+2024-12-03 07:49:24,864 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,864 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,864 - INFO - moving on ...
+2024-12-03 07:49:24,864 - INFO - task UUID: 68db6781-dd54-43c4-b667-7b754c4d5cdb...
+2024-12-03 07:49:24,864 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,864 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,864 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,865 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,866 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,866 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,866 - INFO - supporting data file UUID: 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.
+2024-12-03 07:49:24,866 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz.
+2024-12-03 07:49:24,866 - INFO - assuming fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz is an FCIDUMP file.
+2024-12-03 07:49:24,870 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,870 - INFO - instance_data_object_uuid 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,871 - INFO - task UUID: d3ecd428-ee03-4d8b-aa14-af4d935781ed...
+2024-12-03 07:49:24,871 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,871 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,871 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,872 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,872 - INFO - number of orbitals:  45
+2024-12-03 07:49:24,872 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,872 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,873 - INFO - moving on ...
+2024-12-03 07:49:24,873 - INFO - task UUID: 89253c8f-0f01-4046-a138-1bada22f0a6a...
+2024-12-03 07:49:24,873 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,873 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,873 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,874 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,874 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,874 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,874 - INFO - supporting data file UUID: d7bea809-6e34-49f8-8daf-8d728dd18268.
+2024-12-03 07:49:24,874 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz.
+2024-12-03 07:49:24,875 - INFO - assuming fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz is an FCIDUMP file.
+2024-12-03 07:49:24,878 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,879 - INFO - instance_data_object_uuid d7bea809-6e34-49f8-8daf-8d728dd18268 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,879 - INFO - task UUID: 842d2152-2f91-4dce-b088-7ed26afb2381...
+2024-12-03 07:49:24,879 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,879 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,879 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,880 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,880 - INFO - number of orbitals:  42
+2024-12-03 07:49:24,881 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,881 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,881 - INFO - moving on ...
+2024-12-03 07:49:24,881 - INFO - parsing ../problem_instances/problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json
+2024-12-03 07:49:24,881 - INFO - problem_instance UUID: 13c7144d-047e-4431-8d02-0b1d14c0526b
+2024-12-03 07:49:24,881 - INFO - problem_instance short name: si_h4_0
+2024-12-03 07:49:24,881 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,881 - INFO - task UUID: 2eaee11d-c1a0-4d2b-b29b-a38e658572f2...
+2024-12-03 07:49:24,882 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,882 - INFO - number of orbitals:  38
+2024-12-03 07:49:24,882 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,882 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,882 - INFO - moving on ...
+2024-12-03 07:49:24,882 - INFO - task UUID: 6ca72d49-425b-43f3-96e7-4067bacd0596...
+2024-12-03 07:49:24,883 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,883 - INFO - number of orbitals:  90
+2024-12-03 07:49:24,883 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,884 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,884 - INFO - moving on ...
+2024-12-03 07:49:24,884 - INFO - parsing ../problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
+2024-12-03 07:49:24,884 - INFO - problem_instance UUID: dc8bdc56-5ebd-4996-6b81-81b1a06d8c76
+2024-12-03 07:49:24,884 - INFO - problem_instance short name: blue_dimer
+2024-12-03 07:49:24,884 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,884 - INFO - task UUID: 9da97ef6-4bad-4c82-8576-9b8e539a7ba8...
+2024-12-03 07:49:24,884 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,884 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,884 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,885 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,886 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,886 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,886 - INFO - supporting data file UUID: 46967cfc-d867-40e8-bef0-9655c46cef29.
+2024-12-03 07:49:24,886 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz.
+2024-12-03 07:49:24,886 - INFO - assuming fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz is an FCIDUMP file.
+2024-12-03 07:49:24,890 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,890 - INFO - instance_data_object_uuid 46967cfc-d867-40e8-bef0-9655c46cef29 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,890 - INFO - task UUID: f20db1b1-86e3-4ddf-96ff-a6d37f331935...
+2024-12-03 07:49:24,890 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,890 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,890 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,891 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,892 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,892 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,892 - INFO - supporting data file UUID: 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.
+2024-12-03 07:49:24,892 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz.
+2024-12-03 07:49:24,892 - INFO - assuming fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz is an FCIDUMP file.
+2024-12-03 07:49:24,896 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,896 - INFO - instance_data_object_uuid 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,896 - INFO - task UUID: 742be33c-0982-4b06-b324-1d86242e28d9...
+2024-12-03 07:49:24,896 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,897 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,897 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,898 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,898 - INFO - number of orbitals:  34
+2024-12-03 07:49:24,898 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,898 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,898 - INFO - moving on ...
+2024-12-03 07:49:24,898 - INFO - task UUID: 3b49563d-948a-4ecb-84a0-d3c0c2c0d217...
+2024-12-03 07:49:24,898 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,899 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,899 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,900 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,900 - INFO - number of orbitals:  36
+2024-12-03 07:49:24,900 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,900 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,900 - INFO - moving on ...
+2024-12-03 07:49:24,900 - INFO - task UUID: 950da653-13ce-4cd7-95d8-5045ab03d4bc...
+2024-12-03 07:49:24,900 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,900 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,901 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,902 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,902 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,902 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,902 - INFO - supporting data file UUID: a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.
+2024-12-03 07:49:24,902 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz.
+2024-12-03 07:49:24,902 - INFO - assuming fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz is an FCIDUMP file.
+2024-12-03 07:49:24,906 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,907 - INFO - instance_data_object_uuid a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,907 - INFO - task UUID: 13821f5c-78a6-485c-9006-a17a234cde9f...
+2024-12-03 07:49:24,907 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,907 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,907 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,908 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,909 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,909 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,909 - INFO - supporting data file UUID: d9707874-28d5-48b6-824e-a2e6c8753437.
+2024-12-03 07:49:24,909 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz.
+2024-12-03 07:49:24,909 - INFO - assuming fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz is an FCIDUMP file.
+2024-12-03 07:49:24,913 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,913 - INFO - instance_data_object_uuid d9707874-28d5-48b6-824e-a2e6c8753437 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,913 - INFO - task UUID: 765594e5-44ac-41a2-89a7-f2ac03536379...
+2024-12-03 07:49:24,913 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,913 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,913 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,914 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,914 - INFO - number of orbitals:  34
+2024-12-03 07:49:24,915 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,915 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,915 - INFO - moving on ...
+2024-12-03 07:49:24,915 - INFO - task UUID: 858b9683-fc6c-4ebe-8c33-27f0d848f24f...
+2024-12-03 07:49:24,915 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,915 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,915 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,916 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,916 - INFO - number of orbitals:  36
+2024-12-03 07:49:24,916 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,916 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,916 - INFO - moving on ...
+2024-12-03 07:49:24,916 - INFO - task UUID: 1a013e9f-7eab-4a1b-b486-1d9e2d99e754...
+2024-12-03 07:49:24,916 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,917 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,917 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,917 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,918 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,918 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,918 - INFO - supporting data file UUID: 6bf3207c-664b-4ed3-8e74-82b42e277234.
+2024-12-03 07:49:24,918 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz.
+2024-12-03 07:49:24,918 - INFO - assuming fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz is an FCIDUMP file.
+2024-12-03 07:49:24,922 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,922 - INFO - instance_data_object_uuid 6bf3207c-664b-4ed3-8e74-82b42e277234 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,922 - INFO - task UUID: 001a0d11-165a-49c5-a334-643023029f40...
+2024-12-03 07:49:24,922 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,922 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,922 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,923 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,924 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,924 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,924 - INFO - supporting data file UUID: fb3ecfad-6450-423e-aa58-d5cddab6f0f6.
+2024-12-03 07:49:24,924 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz.
+2024-12-03 07:49:24,924 - INFO - assuming fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz is an FCIDUMP file.
+2024-12-03 07:49:24,927 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,928 - INFO - instance_data_object_uuid fb3ecfad-6450-423e-aa58-d5cddab6f0f6 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,928 - INFO - task UUID: 1c9508e3-b9fe-44f1-ae58-c6339ef43f47...
+2024-12-03 07:49:24,928 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,928 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,928 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,929 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,929 - INFO - number of orbitals:  34
+2024-12-03 07:49:24,929 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,929 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,929 - INFO - moving on ...
+2024-12-03 07:49:24,929 - INFO - task UUID: 6713517a-ab65-4381-aae1-0839dcd6c1a0...
+2024-12-03 07:49:24,929 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,929 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,930 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,930 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,931 - INFO - number of orbitals:  36
+2024-12-03 07:49:24,931 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,931 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,931 - INFO - moving on ...
+2024-12-03 07:49:24,931 - INFO - parsing ../problem_instances/problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json
+2024-12-03 07:49:24,931 - INFO - problem_instance UUID: 9823b0dd-87b6-4793-9741-e8cbcf2b50c0
+2024-12-03 07:49:24,931 - INFO - problem_instance short name: Ti_1
+2024-12-03 07:49:24,931 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,931 - INFO - task UUID: 2cd76a23-0514-458a-b588-94e2d10564d3...
+2024-12-03 07:49:24,932 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,933 - INFO - number of orbitals:  54
+2024-12-03 07:49:24,933 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,933 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,933 - INFO - moving on ...
+2024-12-03 07:49:24,933 - INFO - task UUID: c7049602-5460-4277-8148-d9c66012f8f0...
+2024-12-03 07:49:24,934 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,934 - INFO - number of orbitals:  88
+2024-12-03 07:49:24,934 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,934 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,934 - INFO - moving on ...
+2024-12-03 07:49:24,934 - INFO - parsing ../problem_instances/problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json
+2024-12-03 07:49:24,934 - INFO - problem_instance UUID: 02a8c4e9-9d15-4742-b4cc-7f47f69da0e5
+2024-12-03 07:49:24,934 - INFO - problem_instance short name: Cr_1
+2024-12-03 07:49:24,934 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,934 - INFO - task UUID: b24b71b9-971a-4aca-9fc0-7198d16ca9ed...
+2024-12-03 07:49:24,935 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,935 - INFO - number of orbitals:  54
+2024-12-03 07:49:24,935 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,935 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,935 - INFO - moving on ...
+2024-12-03 07:49:24,936 - INFO - task UUID: e604a906-55fa-4b3f-bf17-c24a30312b84...
+2024-12-03 07:49:24,936 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,937 - INFO - number of orbitals:  135
+2024-12-03 07:49:24,937 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,937 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,937 - INFO - moving on ...
+2024-12-03 07:49:24,937 - INFO - task UUID: f4b120e9-acd0-4c7c-89e2-cc082f52f5cf...
+2024-12-03 07:49:24,938 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,938 - INFO - number of orbitals:  88
+2024-12-03 07:49:24,938 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,938 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,938 - INFO - moving on ...
+2024-12-03 07:49:24,938 - INFO - parsing ../problem_instances/problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json
+2024-12-03 07:49:24,938 - INFO - problem_instance UUID: 9b8083ab-ea59-47db-894c-95a0d2ba3cb6
+2024-12-03 07:49:24,938 - INFO - problem_instance short name: h2_o_0
+2024-12-03 07:49:24,938 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,938 - INFO - task UUID: 80d75334-b878-41ec-99a8-b21277f3df60...
+2024-12-03 07:49:24,939 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,939 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,940 - INFO - number of supporting files: 2
+2024-12-03 07:49:24,940 - INFO - supporting data file UUID: 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.
+2024-12-03 07:49:24,940 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz.
+2024-12-03 07:49:24,940 - INFO - assuming fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz is an FCIDUMP file.
+2024-12-03 07:49:24,943 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,944 - INFO - instance_data_object_uuid 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,944 - INFO - supporting data file UUID: 3a9877c5-bdd8-42e6-82de-5017afd0758b.
+2024-12-03 07:49:24,944 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk.
+2024-12-03 07:49:24,944 - INFO - assuming h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 07:49:24,944 - INFO - task UUID: 5e576716-0df8-4712-8f03-ea1ac3808e35...
+2024-12-03 07:49:24,945 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,945 - INFO - number of orbitals:  115
+2024-12-03 07:49:24,945 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,945 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,945 - INFO - moving on ...
+2024-12-03 07:49:24,945 - INFO - task UUID: 4e395cc5-b5d2-4b82-95a2-1276262386c8...
+2024-12-03 07:49:24,946 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,947 - INFO - number of orbitals:  58
+2024-12-03 07:49:24,947 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,947 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,947 - INFO - moving on ...
+2024-12-03 07:49:24,947 - INFO - parsing ../problem_instances/problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json
+2024-12-03 07:49:24,947 - INFO - problem_instance UUID: bcc86483-2a7e-4271-b6fc-238ef5e682f6
+2024-12-03 07:49:24,947 - INFO - problem_instance short name: VO_0
+2024-12-03 07:49:24,947 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,947 - INFO - task UUID: 63c089b2-1940-4301-89d6-93ecc98c07f1...
+2024-12-03 07:49:24,948 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,949 - INFO - number of orbitals:  76
+2024-12-03 07:49:24,949 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,949 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,949 - INFO - moving on ...
+2024-12-03 07:49:24,949 - INFO - parsing ../problem_instances/problem_instance.cr_dimer.8ed1a800-a4c6-4bff-a6de-cb220554c42f.json
+2024-12-03 07:49:24,949 - INFO - problem_instance UUID: 8ed1a800-a4c6-4bff-a6de-cb220554c42f
+2024-12-03 07:49:24,949 - INFO - problem_instance short name: cr_dimer
+2024-12-03 07:49:24,949 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,949 - INFO - task UUID: 9030e9c9-0323-413c-a98e-aba16b180ba7...
+2024-12-03 07:49:24,949 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,949 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,949 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,950 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,951 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,951 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,951 - INFO - supporting data file UUID: 3092dd74-660d-4c7a-9d43-16d1436e084b.
+2024-12-03 07:49:24,951 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz.
+2024-12-03 07:49:24,951 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz is an FCIDUMP file.
+2024-12-03 07:49:24,955 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,955 - INFO - instance_data_object_uuid 3092dd74-660d-4c7a-9d43-16d1436e084b is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,955 - INFO - task UUID: c7c653b0-4440-4a36-a66b-8b81a9a351c7...
+2024-12-03 07:49:24,956 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,956 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,956 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,957 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,957 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,957 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,957 - INFO - supporting data file UUID: 96843098-e69d-4d1f-8a88-5b24826f7390.
+2024-12-03 07:49:24,957 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz.
+2024-12-03 07:49:24,957 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz is an FCIDUMP file.
+2024-12-03 07:49:24,961 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,961 - INFO - instance_data_object_uuid 96843098-e69d-4d1f-8a88-5b24826f7390 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,961 - INFO - task UUID: 82f35801-6276-4090-a9aa-b821d94708d4...
+2024-12-03 07:49:24,961 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,962 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,962 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,963 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,963 - INFO - number of orbitals:  68
+2024-12-03 07:49:24,963 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,963 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,963 - INFO - moving on ...
+2024-12-03 07:49:24,963 - INFO - task UUID: 362386c9-f0c2-483e-a64d-52208ab9bbc1...
+2024-12-03 07:49:24,963 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,964 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,964 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,965 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,965 - INFO - number of orbitals:  76
+2024-12-03 07:49:24,965 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,965 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,965 - INFO - moving on ...
+2024-12-03 07:49:24,965 - INFO - task UUID: 61ad4cfe-b057-4dd8-bd06-ed56347745c1...
+2024-12-03 07:49:24,965 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,966 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,966 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,967 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,967 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,967 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,967 - INFO - supporting data file UUID: cdf017c4-7c30-4274-9567-f5e55a6ba857.
+2024-12-03 07:49:24,967 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz.
+2024-12-03 07:49:24,967 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz is an FCIDUMP file.
+2024-12-03 07:49:24,971 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,972 - INFO - instance_data_object_uuid cdf017c4-7c30-4274-9567-f5e55a6ba857 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,972 - INFO - task UUID: fc25a232-d249-4e1c-a9ec-360cab33f779...
+2024-12-03 07:49:24,972 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,972 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,972 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,973 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,973 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,973 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,973 - INFO - supporting data file UUID: d9341cde-90e8-4d1e-beb2-4e40246d31ce.
+2024-12-03 07:49:24,973 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz.
+2024-12-03 07:49:24,973 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz is an FCIDUMP file.
+2024-12-03 07:49:24,977 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,977 - INFO - instance_data_object_uuid d9341cde-90e8-4d1e-beb2-4e40246d31ce is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,977 - INFO - task UUID: b99ec02f-b46a-43fe-8a87-1b3286e072d8...
+2024-12-03 07:49:24,977 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,977 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,977 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,978 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,979 - INFO - number of orbitals:  68
+2024-12-03 07:49:24,979 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,979 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,979 - INFO - moving on ...
+2024-12-03 07:49:24,979 - INFO - task UUID: 8874bf11-f594-41df-b8a0-d2a7441904a1...
+2024-12-03 07:49:24,979 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,979 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,979 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,980 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,981 - INFO - number of orbitals:  76
+2024-12-03 07:49:24,981 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,981 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,981 - INFO - moving on ...
+2024-12-03 07:49:24,981 - INFO - task UUID: 202e6184-1e7d-4c02-a82a-f588b6abf809...
+2024-12-03 07:49:24,981 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,981 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,981 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,982 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,983 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,983 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,983 - INFO - supporting data file UUID: 67acc90d-1a9e-49a7-98a1-8ca643dca272.
+2024-12-03 07:49:24,983 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz.
+2024-12-03 07:49:24,983 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz is an FCIDUMP file.
+2024-12-03 07:49:24,987 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,987 - INFO - instance_data_object_uuid 67acc90d-1a9e-49a7-98a1-8ca643dca272 is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,987 - INFO - task UUID: 7c8f0a36-cda5-4b33-bb46-4e58a15b37a1...
+2024-12-03 07:49:24,987 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,987 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,987 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,988 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,989 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,989 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,989 - INFO - supporting data file UUID: 01d526fb-276e-4369-85d4-66a553a1d02e.
+2024-12-03 07:49:24,989 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz.
+2024-12-03 07:49:24,989 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz is an FCIDUMP file.
+2024-12-03 07:49:24,992 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:24,992 - INFO - instance_data_object_uuid 01d526fb-276e-4369-85d4-66a553a1d02e is already in the feature database.  Skipping it!
+2024-12-03 07:49:24,993 - INFO - task UUID: cbab5937-5e2f-4f3f-819e-ede8b66d7238...
+2024-12-03 07:49:24,993 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,993 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,993 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,994 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,994 - INFO - number of orbitals:  68
+2024-12-03 07:49:24,994 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,994 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,994 - INFO - moving on ...
+2024-12-03 07:49:24,994 - INFO - task UUID: c28e09e1-5983-42f7-9ecb-b271438ebcc8...
+2024-12-03 07:49:24,994 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,994 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,994 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,995 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,996 - INFO - number of orbitals:  76
+2024-12-03 07:49:24,996 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:24,996 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:24,996 - INFO - moving on ...
+2024-12-03 07:49:24,996 - INFO - parsing ../problem_instances/problem_instance.benzene.f377cc27-366a-45af-b45a-c8478e4b6199.json
+2024-12-03 07:49:24,996 - INFO - problem_instance UUID: f377cc27-366a-45af-b45a-c8478e4b6199
+2024-12-03 07:49:24,996 - INFO - problem_instance short name: benzene
+2024-12-03 07:49:24,996 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:24,996 - INFO - task UUID: b86457a4-abf4-43c9-9c08-2397e95b7c0f...
+2024-12-03 07:49:24,996 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:24,996 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:24,996 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:24,997 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:24,998 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:24,998 - INFO - number of supporting files: 1
+2024-12-03 07:49:24,998 - INFO - supporting data file UUID: 4c655f65-1899-469c-975a-a3caec750697.
+2024-12-03 07:49:24,998 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz.
+2024-12-03 07:49:24,998 - INFO - assuming FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz is an FCIDUMP file.
+2024-12-03 07:49:25,002 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:25,002 - INFO - instance_data_object_uuid 4c655f65-1899-469c-975a-a3caec750697 is already in the feature database.  Skipping it!
+2024-12-03 07:49:25,002 - INFO - task UUID: 7148b36a-0571-4a41-9239-19a97339f68a...
+2024-12-03 07:49:25,002 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:25,002 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:25,002 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:25,003 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:25,004 - INFO - number of orbitals:  108
+2024-12-03 07:49:25,004 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:25,004 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:25,004 - INFO - moving on ...
+2024-12-03 07:49:25,004 - INFO - parsing ../problem_instances/problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json
+2024-12-03 07:49:25,004 - INFO - problem_instance UUID: 9bd9cde6-6daa-441a-984e-ae1c1c051e91
+2024-12-03 07:49:25,004 - INFO - problem_instance short name: n2_0
+2024-12-03 07:49:25,004 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:25,004 - INFO - task UUID: b9c35349-927d-47d5-8e0c-e054bbf4e4e0...
+2024-12-03 07:49:25,005 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:25,005 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:25,005 - INFO - number of supporting files: 2
+2024-12-03 07:49:25,005 - INFO - supporting data file UUID: 60c52c22-d27a-4544-8b9c-6022507611f9.
+2024-12-03 07:49:25,005 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz.
+2024-12-03 07:49:25,005 - INFO - assuming fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz is an FCIDUMP file.
+2024-12-03 07:49:25,009 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:25,009 - INFO - instance_data_object_uuid 60c52c22-d27a-4544-8b9c-6022507611f9 is already in the feature database.  Skipping it!
+2024-12-03 07:49:25,009 - INFO - supporting data file UUID: a107e4ce-0b43-437a-8c59-c2c249d1798d.
+2024-12-03 07:49:25,009 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk.
+2024-12-03 07:49:25,009 - INFO - assuming n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 07:49:25,010 - INFO - task UUID: 9eed79e4-b195-4474-b280-fe9166a7a241...
+2024-12-03 07:49:25,010 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:25,011 - INFO - number of orbitals:  110
+2024-12-03 07:49:25,011 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:25,011 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:25,011 - INFO - moving on ...
+2024-12-03 07:49:25,011 - INFO - task UUID: 666185aa-b65d-4f73-8846-ae9693388d9d...
+2024-12-03 07:49:25,012 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:25,012 - INFO - number of orbitals:  60
+2024-12-03 07:49:25,012 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:25,012 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:25,012 - INFO - moving on ...
+2024-12-03 07:49:25,012 - INFO - parsing ../problem_instances/problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json
+2024-12-03 07:49:25,012 - INFO - problem_instance UUID: 18e1973e-d6cf-48d6-9ca4-c1af21ff7c98
+2024-12-03 07:49:25,012 - INFO - problem_instance short name: V_1
+2024-12-03 07:49:25,012 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:25,012 - INFO - task UUID: 6d0f8edd-507f-43d5-9960-9ad49532ee42...
+2024-12-03 07:49:25,013 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:25,013 - INFO - number of orbitals:  54
+2024-12-03 07:49:25,013 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:25,013 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:25,013 - INFO - moving on ...
+2024-12-03 07:49:25,013 - INFO - task UUID: 106deaf8-422f-4e06-bf25-6191abd6eecf...
+2024-12-03 07:49:25,014 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:25,015 - INFO - number of orbitals:  88
+2024-12-03 07:49:25,015 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:25,015 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:25,015 - INFO - moving on ...
+2024-12-03 07:49:25,015 - INFO - parsing ../problem_instances/problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json
+2024-12-03 07:49:25,015 - INFO - problem_instance UUID: a14a1e28-71c5-4e23-bf6e-dd9662a6df58
+2024-12-03 07:49:25,015 - INFO - problem_instance short name: V_0
+2024-12-03 07:49:25,015 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:25,015 - INFO - task UUID: 0f0c8766-4bf5-4c1e-991a-9dafe9bc8f27...
+2024-12-03 07:49:25,016 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:25,016 - INFO - number of orbitals:  54
+2024-12-03 07:49:25,016 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:25,016 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:25,016 - INFO - moving on ...
+2024-12-03 07:49:25,016 - INFO - task UUID: 338f4b6e-775c-413b-a508-9132659ebbc3...
+2024-12-03 07:49:25,017 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:25,017 - INFO - number of orbitals:  88
+2024-12-03 07:49:25,018 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:25,018 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:25,018 - INFO - moving on ...
+2024-12-03 07:49:25,018 - INFO - parsing ../problem_instances/problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json
+2024-12-03 07:49:25,018 - INFO - problem_instance UUID: f1a6b508-75e8-4afb-9c81-fc61af11b523
+2024-12-03 07:49:25,018 - INFO - problem_instance short name: n2_h4_0
+2024-12-03 07:49:25,018 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:25,018 - INFO - task UUID: 828c931b-4d5a-486e-ba26-abb293c1ccef...
+2024-12-03 07:49:25,019 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:25,019 - INFO - number of orbitals:  48
+2024-12-03 07:49:25,019 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:25,019 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:25,019 - INFO - moving on ...
+2024-12-03 07:49:25,019 - INFO - parsing ../problem_instances/problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json
+2024-12-03 07:49:25,019 - INFO - problem_instance UUID: 3301a356-21a9-472b-8021-f02f4d2c9eec
+2024-12-03 07:49:25,019 - INFO - problem_instance short name: li2_0
+2024-12-03 07:49:25,019 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:49:25,020 - INFO - task UUID: e7d3b8bd-ff6c-44f6-8a9e-b9b75396cee0...
+2024-12-03 07:49:25,020 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:25,021 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:25,021 - INFO - number of supporting files: 2
+2024-12-03 07:49:25,021 - INFO - supporting data file UUID: 243670ee-2d2e-4d90-abc1-16938a04a80b.
+2024-12-03 07:49:25,021 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz.
+2024-12-03 07:49:25,021 - INFO - assuming fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz is an FCIDUMP file.
+2024-12-03 07:49:25,025 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:25,025 - INFO - instance_data_object_uuid 243670ee-2d2e-4d90-abc1-16938a04a80b is already in the feature database.  Skipping it!
+2024-12-03 07:49:25,025 - INFO - supporting data file UUID: 948cb44e-e229-4be7-ba48-8ee73e042a6a.
+2024-12-03 07:49:25,025 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk.
+2024-12-03 07:49:25,025 - INFO - assuming li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 07:49:25,025 - INFO - task UUID: aaa24a30-ade6-44a6-b6aa-51bf54c31eef...
+2024-12-03 07:49:25,026 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:25,026 - INFO - number of orbitals:  110
+2024-12-03 07:49:25,026 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:25,026 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:25,026 - INFO - moving on ...
+2024-12-03 07:49:25,026 - INFO - task UUID: 410cd417-988a-4f7f-99ad-93dda7eacdcb...
+2024-12-03 07:49:25,027 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:25,027 - INFO - number of orbitals:  60
+2024-12-03 07:49:25,027 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:25,027 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:25,027 - INFO - moving on ...
+2024-12-03 07:49:25,027 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
+2024-12-03 07:49:25,028 - INFO - problem_instance UUID: 8db449b1-265b-4a66-b965-a2b4833a88d1
+2024-12-03 07:49:25,028 - INFO - problem_instance short name: planted_solution_0009
+2024-12-03 07:49:25,028 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:25,028 - INFO - task UUID: 8f373cb0-952d-48c6-a871-8a10e52e7c19...
+2024-12-03 07:49:25,029 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:25,029 - INFO - number of orbitals:  69
+2024-12-03 07:49:25,029 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:25,029 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:25,029 - INFO - moving on ...
+2024-12-03 07:49:25,029 - INFO - parsing ../problem_instances/problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
+2024-12-03 07:49:25,029 - INFO - problem_instance UUID: cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8
+2024-12-03 07:49:25,029 - INFO - problem_instance short name: mn_mono
+2024-12-03 07:49:25,029 - INFO - contains 8 associated tasks (Hamiltonians).
+2024-12-03 07:49:25,029 - INFO - task UUID: de3ea361-c2d3-4ab6-add4-ccd43cea6aa8...
+2024-12-03 07:49:25,029 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:25,029 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:25,029 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:25,030 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:25,031 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:25,031 - INFO - number of supporting files: 1
+2024-12-03 07:49:25,031 - INFO - supporting data file UUID: 68af0b80-3d27-4aba-84f9-bcdd30a9255b.
+2024-12-03 07:49:25,031 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz.
+2024-12-03 07:49:25,031 - INFO - assuming fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz is an FCIDUMP file.
+2024-12-03 07:49:25,035 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:25,035 - INFO - instance_data_object_uuid 68af0b80-3d27-4aba-84f9-bcdd30a9255b is already in the feature database.  Skipping it!
+2024-12-03 07:49:25,035 - INFO - task UUID: 6c39d3a7-c71a-4049-a8c7-3a3a4b61d8da...
+2024-12-03 07:49:25,035 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:25,035 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:25,035 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:25,036 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:25,037 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:25,037 - INFO - number of supporting files: 1
+2024-12-03 07:49:25,037 - INFO - supporting data file UUID: 28a7820f-63fe-4920-aeec-a7ffe7e55d83.
+2024-12-03 07:49:25,037 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz.
+2024-12-03 07:49:25,037 - INFO - assuming fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz is an FCIDUMP file.
+2024-12-03 07:49:25,041 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:25,041 - INFO - instance_data_object_uuid 28a7820f-63fe-4920-aeec-a7ffe7e55d83 is already in the feature database.  Skipping it!
+2024-12-03 07:49:25,041 - INFO - task UUID: 1ade03f3-06b1-4e95-b271-fea5a6343829...
+2024-12-03 07:49:25,041 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:25,041 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:25,041 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:25,042 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:25,043 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:25,043 - INFO - number of supporting files: 1
+2024-12-03 07:49:25,043 - INFO - supporting data file UUID: f738fcd6-7ddc-4d70-8ff9-4019e3718b04.
+2024-12-03 07:49:25,043 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz.
+2024-12-03 07:49:25,043 - INFO - assuming fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz is an FCIDUMP file.
+2024-12-03 07:49:25,046 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:25,047 - INFO - instance_data_object_uuid f738fcd6-7ddc-4d70-8ff9-4019e3718b04 is already in the feature database.  Skipping it!
+2024-12-03 07:49:25,047 - INFO - task UUID: ff0da1e2-2c76-4589-aefa-c13bb1a1ef8f...
+2024-12-03 07:49:25,047 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:25,047 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:25,047 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:25,048 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:25,048 - INFO - number of orbitals:  31
+2024-12-03 07:49:25,048 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:25,049 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:25,049 - INFO - moving on ...
+2024-12-03 07:49:25,049 - INFO - task UUID: a9c90f98-6557-44d2-9ca0-0c9122f4080c...
+2024-12-03 07:49:25,049 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:25,049 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:25,049 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:25,050 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:25,050 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:25,051 - INFO - number of supporting files: 1
+2024-12-03 07:49:25,051 - INFO - supporting data file UUID: 027490ba-34f9-4340-89ab-27fd110d2821.
+2024-12-03 07:49:25,051 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz.
+2024-12-03 07:49:25,051 - INFO - assuming fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz is an FCIDUMP file.
+2024-12-03 07:49:25,054 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:25,055 - INFO - instance_data_object_uuid 027490ba-34f9-4340-89ab-27fd110d2821 is already in the feature database.  Skipping it!
+2024-12-03 07:49:25,055 - INFO - task UUID: a16168e2-98cd-430d-a180-84f64b4d5e75...
+2024-12-03 07:49:25,055 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:25,055 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:25,055 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:25,056 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:25,057 - INFO - number of orbitals:  31
+2024-12-03 07:49:25,057 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:25,057 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:25,057 - INFO - moving on ...
+2024-12-03 07:49:25,057 - INFO - task UUID: 590c2f0b-964b-4d09-96ad-101a9be59cab...
+2024-12-03 07:49:25,057 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:25,057 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:25,057 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:25,058 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:25,059 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:25,059 - INFO - number of supporting files: 1
+2024-12-03 07:49:25,059 - INFO - supporting data file UUID: 72343006-774e-4192-b481-fa840ed25573.
+2024-12-03 07:49:25,059 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz.
+2024-12-03 07:49:25,059 - INFO - assuming fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz is an FCIDUMP file.
+2024-12-03 07:49:25,063 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:25,063 - INFO - instance_data_object_uuid 72343006-774e-4192-b481-fa840ed25573 is already in the feature database.  Skipping it!
+2024-12-03 07:49:25,063 - INFO - task UUID: 6e617348-d0b3-4b6d-9923-ea54ba5cf751...
+2024-12-03 07:49:25,063 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:25,063 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:25,063 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:25,064 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:25,065 - INFO - number of orbitals:  31
+2024-12-03 07:49:25,065 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:25,065 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:25,065 - INFO - moving on ...
+2024-12-03 07:49:25,065 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
+2024-12-03 07:49:25,065 - INFO - problem_instance UUID: e0adafc5-789e-43e6-8f9e-e718da28de3a
+2024-12-03 07:49:25,065 - INFO - problem_instance short name: planted_solution_0004
+2024-12-03 07:49:25,065 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:25,065 - INFO - task UUID: c9809448-2f3d-40d4-858d-6288a4703af4...
+2024-12-03 07:49:25,066 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:25,066 - INFO - number of orbitals:  70
+2024-12-03 07:49:25,066 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:25,066 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:25,066 - INFO - moving on ...
+2024-12-03 07:49:25,066 - INFO - parsing ../problem_instances/problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
+2024-12-03 07:49:25,067 - INFO - problem_instance UUID: 664ec8e4-09d5-41cc-6266-ddb26219366f
+2024-12-03 07:49:25,067 - INFO - problem_instance short name: mo_n2
+2024-12-03 07:49:25,067 - INFO - contains 4 associated tasks (Hamiltonians).
+2024-12-03 07:49:25,067 - INFO - task UUID: 00ba4917-d66a-4335-819f-43390dfc9929...
+2024-12-03 07:49:25,067 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:25,067 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:25,067 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:25,068 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:25,068 - INFO - number of orbitals:  31
+2024-12-03 07:49:25,069 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:25,069 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:25,069 - INFO - moving on ...
+2024-12-03 07:49:25,069 - INFO - task UUID: b9cc699a-80f8-4280-9731-23dee4d5a6a5...
+2024-12-03 07:49:25,069 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:25,069 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:25,069 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:25,070 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:25,070 - INFO - number of orbitals:  46
+2024-12-03 07:49:25,071 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:25,071 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:25,071 - INFO - moving on ...
+2024-12-03 07:49:25,071 - INFO - task UUID: dfd78a05-437d-4667-88d7-7e2a3384b816...
+2024-12-03 07:49:25,071 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:25,071 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:25,071 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:25,072 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:25,072 - INFO - number of orbitals:  46
+2024-12-03 07:49:25,072 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:25,073 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:25,073 - INFO - moving on ...
+2024-12-03 07:49:25,073 - INFO - task UUID: 35c1aee4-4ef3-4e18-bc2a-377cf45e8fa1...
+2024-12-03 07:49:25,073 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:49:25,073 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:49:25,073 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:49:25,074 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:25,074 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:25,074 - INFO - number of supporting files: 1
+2024-12-03 07:49:25,074 - INFO - supporting data file UUID: 77c12db8-c32e-4f88-8552-9762a0fff763.
+2024-12-03 07:49:25,074 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz.
+2024-12-03 07:49:25,074 - INFO - assuming fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz is an FCIDUMP file.
+2024-12-03 07:49:25,078 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:25,078 - INFO - instance_data_object_uuid 77c12db8-c32e-4f88-8552-9762a0fff763 is already in the feature database.  Skipping it!
+2024-12-03 07:49:25,078 - INFO - parsing ../problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json
+2024-12-03 07:49:25,078 - INFO - problem_instance UUID: 0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57
+2024-12-03 07:49:25,078 - INFO - problem_instance short name: p_h3_0
+2024-12-03 07:49:25,078 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:25,079 - INFO - task UUID: af399f2b-a4f8-4fec-aca2-7c126ed989a5...
+2024-12-03 07:49:25,079 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:25,080 - INFO - number of orbitals:  33
+2024-12-03 07:49:25,080 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:25,080 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:25,080 - INFO - moving on ...
+2024-12-03 07:49:25,080 - INFO - task UUID: 819ff18a-5aad-46df-83ef-bd209e44936b...
+2024-12-03 07:49:25,081 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:25,081 - INFO - number of orbitals:  76
+2024-12-03 07:49:25,081 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:25,081 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:25,081 - INFO - moving on ...
+2024-12-03 07:49:25,081 - INFO - parsing ../problem_instances/problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json
+2024-12-03 07:49:25,081 - INFO - problem_instance UUID: 0ca102a7-dad4-4d42-8c73-9acfa45378d7
+2024-12-03 07:49:25,081 - INFO - problem_instance short name: c2_h2_0
+2024-12-03 07:49:25,081 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:49:25,081 - INFO - task UUID: 2761e36e-f001-42af-8086-f507b5643ec8...
+2024-12-03 07:49:25,082 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:25,082 - INFO - number of orbitals:  38
+2024-12-03 07:49:25,082 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:25,083 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:25,083 - INFO - moving on ...
+2024-12-03 07:49:25,083 - INFO - task UUID: b1352b0c-aa96-4f58-a0e2-356d3c43c8a1...
+2024-12-03 07:49:25,084 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:25,084 - INFO - number of orbitals:  88
+2024-12-03 07:49:25,084 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:49:25,084 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:49:25,084 - INFO - moving on ...
+2024-12-03 07:49:25,084 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
+2024-12-03 07:49:25,084 - INFO - problem_instance UUID: bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8
+2024-12-03 07:49:25,084 - INFO - problem_instance short name: planted_solution_0010
+2024-12-03 07:49:25,084 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:49:25,084 - INFO - task UUID: 7cc1ed5c-0dcb-4315-9e51-2ae94b5cdd02...
+2024-12-03 07:49:25,085 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:49:25,085 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:49:25,085 - INFO - number of supporting files: 1
+2024-12-03 07:49:25,085 - INFO - supporting data file UUID: eea867d0-285e-462d-94ab-15579c782be7.
+2024-12-03 07:49:25,085 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz.
+2024-12-03 07:49:25,085 - INFO - assuming fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz is an FCIDUMP file.
+2024-12-03 07:49:25,089 - INFO - number of entries in Hamiltonian_features.csv:  53
+2024-12-03 07:49:25,089 - INFO - did NOT find instance_data_object_uuid eea867d0-285e-462d-94ab-15579c782be7 in database.
+2024-12-03 07:49:25,089 - INFO - Processing instance_data_object_uuid eea867d0-285e-462d-94ab-15579c782be7 ...
+2024-12-03 07:49:25,089 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz...
+2024-12-03 07:49:25,133 - INFO - Connected (version 2.0, client 0)
+2024-12-03 07:49:25,678 - INFO - Authentication (publickey) successful!
+2024-12-03 07:49:25,695 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 07:49:25,791 - INFO - [chan 0] sftp session closed.
+2024-12-03 07:49:25,792 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 07:49:25,792 - INFO - decompressing file fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz...
+2024-12-03 07:49:25,819 - INFO - this script has been running for 0.00 hours.
+2024-12-03 07:49:25,820 - INFO - ===============================================
+2024-12-03 07:49:25,820 - INFO - calculating Hamiltonian features...
+2024-12-03 07:49:25,820 - INFO - reading data from fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7
+2024-12-03 07:49:26,030 - INFO - finished reading FCIDUMP data.
+2024-12-03 07:49:26,031 - INFO - data['NORB']: 30
+2024-12-03 07:49:26,031 - INFO - len(data['H1']): 30
+2024-12-03 07:49:26,031 - INFO - ao2mo.restore...
+2024-12-03 07:49:26,034 - INFO - done.
+2024-12-03 07:49:26,034 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 07:49:26,034 - INFO - done.
+2024-12-03 07:49:26,034 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 07:52:42,631 - INFO - done.
+2024-12-03 07:52:42,631 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 07:52:58,451 - INFO - done.
+2024-12-03 07:52:58,451 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 07:52:59,537 - INFO - done.
+2024-12-03 07:52:59,537 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 07:52:59,648 - INFO - done.
+2024-12-03 07:52:59,648 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 07:52:59,648 - INFO - done.
+2024-12-03 07:52:59,649 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 07:52:59,649 - INFO - done.
+2024-12-03 07:52:59,780 - INFO - Hamiltonian features calculation run time (seconds): 213.960342
+2024-12-03 07:52:59,780 - INFO - wrote df_eigs to file: df_eigs.eea867d0-285e-462d-94ab-15579c782be7.bin
+2024-12-03 07:52:59,780 - INFO - deleting file fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.
+2024-12-03 07:52:59,781 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 07:52:59,785 - INFO - this script has been running for 0.06 hours.
+2024-12-03 07:52:59,785 - INFO - parsing ../problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-03 07:52:59,785 - INFO - problem_instance UUID: 7437abf0-1394-47ce-9218-d181f1732112
+2024-12-03 07:52:59,785 - INFO - problem_instance short name: ScO_0
+2024-12-03 07:52:59,785 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:52:59,785 - INFO - task UUID: 9fa4fc3a-b0b9-4eaa-99ee-0469ae5a511d...
+2024-12-03 07:52:59,787 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,787 - INFO - number of orbitals:  76
+2024-12-03 07:52:59,787 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,787 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,787 - INFO - moving on ...
+2024-12-03 07:52:59,787 - INFO - parsing ../problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json
+2024-12-03 07:52:59,787 - INFO - problem_instance UUID: 674b572a-3d6d-4418-8cc2-4755d90367ee
+2024-12-03 07:52:59,787 - INFO - problem_instance short name: h3_c_s_h_0
+2024-12-03 07:52:59,787 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:52:59,788 - INFO - task UUID: ff159145-fd97-486b-bf16-fc766b362ea3...
+2024-12-03 07:52:59,789 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,789 - INFO - number of orbitals:  52
+2024-12-03 07:52:59,789 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,789 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,789 - INFO - moving on ...
+2024-12-03 07:52:59,789 - INFO - parsing ../problem_instances/problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json
+2024-12-03 07:52:59,790 - INFO - problem_instance UUID: 2e61ba35-b6b0-42b5-b3e8-d25bd83145ba
+2024-12-03 07:52:59,790 - INFO - problem_instance short name: p2_0
+2024-12-03 07:52:59,790 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:52:59,790 - INFO - task UUID: 084acde0-d1c7-4721-aa45-acb4832e0998...
+2024-12-03 07:52:59,791 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,793 - INFO - number of orbitals:  36
+2024-12-03 07:52:59,793 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,793 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,793 - INFO - moving on ...
+2024-12-03 07:52:59,793 - INFO - task UUID: e61df0de-0a97-4204-9fb9-3995c30d7999...
+2024-12-03 07:52:59,794 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,795 - INFO - number of orbitals:  118
+2024-12-03 07:52:59,795 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,795 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,795 - INFO - moving on ...
+2024-12-03 07:52:59,795 - INFO - task UUID: 23a06c81-be81-4f88-98ab-9e7030c909ef...
+2024-12-03 07:52:59,796 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,796 - INFO - number of orbitals:  68
+2024-12-03 07:52:59,796 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,796 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,796 - INFO - moving on ...
+2024-12-03 07:52:59,796 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
+2024-12-03 07:52:59,797 - INFO - problem_instance UUID: 00043d56-ed63-4266-907c-99c95c51b9db
+2024-12-03 07:52:59,797 - INFO - problem_instance short name: planted_solution_0002
+2024-12-03 07:52:59,797 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:52:59,797 - INFO - task UUID: 0deae366-42de-4081-914d-db85c6b47168...
+2024-12-03 07:52:59,798 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,798 - INFO - number of orbitals:  69
+2024-12-03 07:52:59,798 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,798 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,798 - INFO - moving on ...
+2024-12-03 07:52:59,798 - INFO - parsing ../problem_instances/problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
+2024-12-03 07:52:59,799 - INFO - problem_instance UUID: 90d4e4fc-1216-4846-b45f-198c0530e29b
+2024-12-03 07:52:59,799 - INFO - problem_instance short name: mo2_n2
+2024-12-03 07:52:59,799 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:52:59,800 - INFO - task UUID: e3a07092-d1e5-4867-a4d7-d0258f9df6db...
+2024-12-03 07:52:59,800 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:52:59,800 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:52:59,800 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:52:59,801 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,803 - INFO - number of orbitals:  69
+2024-12-03 07:52:59,803 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,803 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,803 - INFO - moving on ...
+2024-12-03 07:52:59,803 - INFO - task UUID: 138733f0-08f5-4077-b848-813c8ec53c79...
+2024-12-03 07:52:59,803 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:52:59,803 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:52:59,803 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:52:59,805 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,805 - INFO - number of orbitals:  70
+2024-12-03 07:52:59,806 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,806 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,806 - INFO - moving on ...
+2024-12-03 07:52:59,806 - INFO - task UUID: 79b74ad4-afa8-458f-87a3-a5ec339056c6...
+2024-12-03 07:52:59,806 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:52:59,806 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:52:59,806 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:52:59,807 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,808 - INFO - number of orbitals:  69
+2024-12-03 07:52:59,808 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,808 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,808 - INFO - moving on ...
+2024-12-03 07:52:59,808 - INFO - parsing ../problem_instances/problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json
+2024-12-03 07:52:59,809 - INFO - problem_instance UUID: c1e4c7dd-2dc4-4dd0-889d-fb34f602965a
+2024-12-03 07:52:59,809 - INFO - problem_instance short name: Ti_0
+2024-12-03 07:52:59,809 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:52:59,809 - INFO - task UUID: ab61c91a-68ea-401f-a3ad-392e83ee802e...
+2024-12-03 07:52:59,810 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,811 - INFO - number of orbitals:  54
+2024-12-03 07:52:59,811 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,811 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,811 - INFO - moving on ...
+2024-12-03 07:52:59,811 - INFO - task UUID: 0c023ffe-8453-4f5f-b29e-7863589fb191...
+2024-12-03 07:52:59,812 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,813 - INFO - number of orbitals:  88
+2024-12-03 07:52:59,813 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,813 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,813 - INFO - moving on ...
+2024-12-03 07:52:59,813 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
+2024-12-03 07:52:59,813 - INFO - problem_instance UUID: 766ba2da-e72a-4e03-a739-f97269026fc4
+2024-12-03 07:52:59,813 - INFO - problem_instance short name: planted_solution_0011
+2024-12-03 07:52:59,813 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:52:59,813 - INFO - task UUID: 0021e256-8e13-42db-839d-e9155e8af82c...
+2024-12-03 07:52:59,814 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,814 - INFO - number of orbitals:  31
+2024-12-03 07:52:59,814 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,814 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,815 - INFO - moving on ...
+2024-12-03 07:52:59,815 - INFO - parsing ../problem_instances/problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json
+2024-12-03 07:52:59,815 - INFO - problem_instance UUID: 68f1a091-8652-4095-ba31-56f0e02e27d3
+2024-12-03 07:52:59,815 - INFO - problem_instance short name: si_o_0
+2024-12-03 07:52:59,815 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:52:59,815 - INFO - task UUID: 88a6b9fd-e159-4059-9ee5-ba718fd624dc...
+2024-12-03 07:52:59,816 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,816 - INFO - number of orbitals:  32
+2024-12-03 07:52:59,816 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,816 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,816 - INFO - moving on ...
+2024-12-03 07:52:59,816 - INFO - task UUID: cca08104-f5f6-407f-9c62-faadc8f29bec...
+2024-12-03 07:52:59,818 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,818 - INFO - number of orbitals:  114
+2024-12-03 07:52:59,818 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,818 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,818 - INFO - moving on ...
+2024-12-03 07:52:59,818 - INFO - task UUID: 8aa559b0-3aae-4850-a2d7-14e037ce26c0...
+2024-12-03 07:52:59,819 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,819 - INFO - number of orbitals:  64
+2024-12-03 07:52:59,819 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,819 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,819 - INFO - moving on ...
+2024-12-03 07:52:59,819 - INFO - parsing ../problem_instances/problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json
+2024-12-03 07:52:59,820 - INFO - problem_instance UUID: 5524b5e5-adba-4322-9808-69e75e4335b2
+2024-12-03 07:52:59,820 - INFO - problem_instance short name: h3_c_o_h_0
+2024-12-03 07:52:59,820 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:52:59,820 - INFO - task UUID: fc3586af-0290-4a4a-81e1-422a1d331a09...
+2024-12-03 07:52:59,821 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,821 - INFO - number of orbitals:  48
+2024-12-03 07:52:59,821 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,821 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,821 - INFO - moving on ...
+2024-12-03 07:52:59,821 - INFO - task UUID: 7ecc9a42-2b18-4179-81ec-583598fa579b...
+2024-12-03 07:52:59,823 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,823 - INFO - number of orbitals:  116
+2024-12-03 07:52:59,824 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,824 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,824 - INFO - moving on ...
+2024-12-03 07:52:59,824 - INFO - parsing ../problem_instances/problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json
+2024-12-03 07:52:59,824 - INFO - problem_instance UUID: f90280cc-c860-4ff1-a9ec-4841cec989f7
+2024-12-03 07:52:59,824 - INFO - problem_instance short name: c_s_0
+2024-12-03 07:52:59,824 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:52:59,824 - INFO - task UUID: 886855d3-f1a7-4004-a736-417360e81d0a...
+2024-12-03 07:52:59,833 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,834 - INFO - number of orbitals:  32
+2024-12-03 07:52:59,834 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,834 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,834 - INFO - moving on ...
+2024-12-03 07:52:59,834 - INFO - task UUID: 57830810-1133-4c19-9a19-30183dd86a9f...
+2024-12-03 07:52:59,835 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,836 - INFO - number of orbitals:  64
+2024-12-03 07:52:59,836 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,836 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,836 - INFO - moving on ...
+2024-12-03 07:52:59,836 - INFO - parsing ../problem_instances/problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json
+2024-12-03 07:52:59,836 - INFO - problem_instance UUID: 2140edd4-8eb3-4270-b753-278334998e3d
+2024-12-03 07:52:59,836 - INFO - problem_instance short name: CrO_0
+2024-12-03 07:52:59,836 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:52:59,836 - INFO - task UUID: e0101b06-dfd6-4caa-8580-a9815b225204...
+2024-12-03 07:52:59,837 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,838 - INFO - number of orbitals:  76
+2024-12-03 07:52:59,838 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,838 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,838 - INFO - moving on ...
+2024-12-03 07:52:59,838 - INFO - parsing ../problem_instances/problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json
+2024-12-03 07:52:59,838 - INFO - problem_instance UUID: e48e7467-1fcd-478b-a599-f4ce881c57b9
+2024-12-03 07:52:59,838 - INFO - problem_instance short name: li_f_0
+2024-12-03 07:52:59,838 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:52:59,838 - INFO - task UUID: 80043b93-039c-4d5a-abcb-84b8f25f7abb...
+2024-12-03 07:52:59,839 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,839 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:52:59,840 - INFO - number of supporting files: 2
+2024-12-03 07:52:59,840 - INFO - supporting data file UUID: 19cf5a4d-e90f-4ab1-a062-b20089724a63.
+2024-12-03 07:52:59,840 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz.
+2024-12-03 07:52:59,840 - INFO - assuming fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz is an FCIDUMP file.
+2024-12-03 07:52:59,844 - INFO - number of entries in Hamiltonian_features.csv:  54
+2024-12-03 07:52:59,845 - INFO - instance_data_object_uuid 19cf5a4d-e90f-4ab1-a062-b20089724a63 is already in the feature database.  Skipping it!
+2024-12-03 07:52:59,845 - INFO - supporting data file UUID: e04452b6-2617-4dd7-a493-1d3e5e02639a.
+2024-12-03 07:52:59,845 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk.
+2024-12-03 07:52:59,845 - INFO - assuming li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 07:52:59,845 - INFO - task UUID: 0485949f-722c-49ee-a748-eec54801f021...
+2024-12-03 07:52:59,847 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,848 - INFO - number of orbitals:  110
+2024-12-03 07:52:59,848 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,848 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,848 - INFO - moving on ...
+2024-12-03 07:52:59,848 - INFO - task UUID: b80345ff-5df9-4fb3-86ab-0a25188b296d...
+2024-12-03 07:52:59,850 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,850 - INFO - number of orbitals:  60
+2024-12-03 07:52:59,850 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,850 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,850 - INFO - moving on ...
+2024-12-03 07:52:59,850 - INFO - parsing ../problem_instances/problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json
+2024-12-03 07:52:59,851 - INFO - problem_instance UUID: ea2e13c5-6d80-466e-bd6b-6289e10ed82b
+2024-12-03 07:52:59,851 - INFO - problem_instance short name: h_o_cl_0
+2024-12-03 07:52:59,851 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:52:59,851 - INFO - task UUID: bd44e482-057d-42c3-a052-cbd952fa8025...
+2024-12-03 07:52:59,852 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,852 - INFO - number of orbitals:  37
+2024-12-03 07:52:59,853 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,853 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,853 - INFO - moving on ...
+2024-12-03 07:52:59,853 - INFO - task UUID: fea4b4a2-64a1-45c3-a760-83aec702bdca...
+2024-12-03 07:52:59,854 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,854 - INFO - number of orbitals:  78
+2024-12-03 07:52:59,854 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,854 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,854 - INFO - moving on ...
+2024-12-03 07:52:59,854 - INFO - parsing ../problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json
+2024-12-03 07:52:59,855 - INFO - problem_instance UUID: 19cada59-64cc-466c-8809-782a4f574dcc
+2024-12-03 07:52:59,855 - INFO - problem_instance short name: be_0
+2024-12-03 07:52:59,855 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:52:59,855 - INFO - task UUID: 3fb92ecd-bcbc-43dd-9f29-aa56ea646b75...
+2024-12-03 07:52:59,856 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,856 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:52:59,856 - INFO - number of supporting files: 2
+2024-12-03 07:52:59,856 - INFO - supporting data file UUID: cc2b3628-dc13-4a95-8765-37211a995068.
+2024-12-03 07:52:59,856 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz.
+2024-12-03 07:52:59,856 - INFO - assuming fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz is an FCIDUMP file.
+2024-12-03 07:52:59,860 - INFO - number of entries in Hamiltonian_features.csv:  54
+2024-12-03 07:52:59,860 - INFO - instance_data_object_uuid cc2b3628-dc13-4a95-8765-37211a995068 is already in the feature database.  Skipping it!
+2024-12-03 07:52:59,860 - INFO - supporting data file UUID: 79b642b0-4c36-4be3-813f-815ff5d4b99b.
+2024-12-03 07:52:59,860 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk.
+2024-12-03 07:52:59,860 - INFO - assuming be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 07:52:59,860 - INFO - task UUID: afdc2f74-eb52-41ae-b72a-30e5a4c07013...
+2024-12-03 07:52:59,862 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,862 - INFO - number of orbitals:  55
+2024-12-03 07:52:59,862 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,862 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,862 - INFO - moving on ...
+2024-12-03 07:52:59,862 - INFO - task UUID: 543e2ed4-a12d-495b-a246-1e4d905ad4a3...
+2024-12-03 07:52:59,863 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,864 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:52:59,864 - INFO - number of supporting files: 2
+2024-12-03 07:52:59,864 - INFO - supporting data file UUID: fdc83bd0-c9bd-47da-abee-99b743b36494.
+2024-12-03 07:52:59,864 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz.
+2024-12-03 07:52:59,864 - INFO - assuming fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz is an FCIDUMP file.
+2024-12-03 07:52:59,867 - INFO - number of entries in Hamiltonian_features.csv:  54
+2024-12-03 07:52:59,867 - INFO - instance_data_object_uuid fdc83bd0-c9bd-47da-abee-99b743b36494 is already in the feature database.  Skipping it!
+2024-12-03 07:52:59,867 - INFO - supporting data file UUID: fedfefb8-56ab-4bf5-8607-fe3950fd5962.
+2024-12-03 07:52:59,867 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk.
+2024-12-03 07:52:59,867 - INFO - assuming be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 07:52:59,867 - INFO - parsing ../problem_instances/problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json
+2024-12-03 07:52:59,868 - INFO - problem_instance UUID: 0c1dfb55-f021-409a-80b1-79c8c2908095
+2024-12-03 07:52:59,868 - INFO - problem_instance short name: si2_h6_0
+2024-12-03 07:52:59,868 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:52:59,868 - INFO - task UUID: 109f95c5-8561-458c-8f41-72be596b87e6...
+2024-12-03 07:52:59,869 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,869 - INFO - number of orbitals:  66
+2024-12-03 07:52:59,869 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,869 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,869 - INFO - moving on ...
+2024-12-03 07:52:59,869 - INFO - parsing ../problem_instances/problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json
+2024-12-03 07:52:59,869 - INFO - problem_instance UUID: 25fd617b-8e7f-4422-9e97-cc3f6b0d3876
+2024-12-03 07:52:59,869 - INFO - problem_instance short name: h2_c_o_0
+2024-12-03 07:52:59,869 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:52:59,869 - INFO - task UUID: d58cb72b-e144-4164-aec0-309aaef6394c...
+2024-12-03 07:52:59,870 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,871 - INFO - number of orbitals:  38
+2024-12-03 07:52:59,871 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,871 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,871 - INFO - moving on ...
+2024-12-03 07:52:59,871 - INFO - task UUID: ed09e1bf-40f3-4bf0-b9c7-7bb1990c5cae...
+2024-12-03 07:52:59,872 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,872 - INFO - number of orbitals:  88
+2024-12-03 07:52:59,872 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,872 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,872 - INFO - moving on ...
+2024-12-03 07:52:59,872 - INFO - parsing ../problem_instances/problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json
+2024-12-03 07:52:59,872 - INFO - problem_instance UUID: 127cfea5-8a7d-45a0-9012-949816a0b8d9
+2024-12-03 07:52:59,872 - INFO - problem_instance short name: n_h3_0
+2024-12-03 07:52:59,872 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:52:59,872 - INFO - task UUID: 77c3a92c-066c-4043-a4a1-5e8324014d0b...
+2024-12-03 07:52:59,874 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,874 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:52:59,874 - INFO - number of supporting files: 2
+2024-12-03 07:52:59,874 - INFO - supporting data file UUID: 9820e181-088a-4b00-8a14-8cafb952ccdd.
+2024-12-03 07:52:59,874 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz.
+2024-12-03 07:52:59,874 - INFO - assuming fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz is an FCIDUMP file.
+2024-12-03 07:52:59,877 - INFO - number of entries in Hamiltonian_features.csv:  54
+2024-12-03 07:52:59,877 - INFO - instance_data_object_uuid 9820e181-088a-4b00-8a14-8cafb952ccdd is already in the feature database.  Skipping it!
+2024-12-03 07:52:59,878 - INFO - supporting data file UUID: e3cda046-ae0d-47d9-b012-7f1e5f632f71.
+2024-12-03 07:52:59,878 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk.
+2024-12-03 07:52:59,878 - INFO - assuming n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 07:52:59,878 - INFO - task UUID: 1094e868-f84e-403b-9b54-50802b1cdb60...
+2024-12-03 07:52:59,879 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,879 - INFO - number of orbitals:  72
+2024-12-03 07:52:59,879 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,879 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,879 - INFO - moving on ...
+2024-12-03 07:52:59,879 - INFO - parsing ../problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-03 07:52:59,879 - INFO - problem_instance UUID: c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7
+2024-12-03 07:52:59,879 - INFO - problem_instance short name: Sc_1
+2024-12-03 07:52:59,879 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:52:59,879 - INFO - task UUID: ca6f7678-0952-4fe4-83fe-c4455a682132...
+2024-12-03 07:52:59,881 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,881 - INFO - number of orbitals:  54
+2024-12-03 07:52:59,881 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,881 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,881 - INFO - moving on ...
+2024-12-03 07:52:59,881 - INFO - task UUID: 10119019-eea2-45c9-a748-e206780c4235...
+2024-12-03 07:52:59,882 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,882 - INFO - number of orbitals:  135
+2024-12-03 07:52:59,882 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,882 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,882 - INFO - moving on ...
+2024-12-03 07:52:59,882 - INFO - task UUID: 78d5e5ba-0b2c-4cfe-92c5-f1c749150015...
+2024-12-03 07:52:59,883 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,884 - INFO - number of orbitals:  88
+2024-12-03 07:52:59,884 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,884 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,884 - INFO - moving on ...
+2024-12-03 07:52:59,884 - INFO - parsing ../problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-03 07:52:59,884 - INFO - problem_instance UUID: 0e393c20-3915-42b9-a8aa-29bf53548269
+2024-12-03 07:52:59,884 - INFO - problem_instance short name: cl2_0
+2024-12-03 07:52:59,884 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:52:59,884 - INFO - task UUID: c01649e2-8c5c-4827-a037-1ede2159e558...
+2024-12-03 07:52:59,885 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,885 - INFO - number of orbitals:  36
+2024-12-03 07:52:59,885 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,886 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,886 - INFO - moving on ...
+2024-12-03 07:52:59,886 - INFO - task UUID: 214bb702-d7bc-4141-8cf3-f6979ba0f67a...
+2024-12-03 07:52:59,887 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,887 - INFO - number of orbitals:  118
+2024-12-03 07:52:59,887 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,887 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,887 - INFO - moving on ...
+2024-12-03 07:52:59,887 - INFO - task UUID: 35e4c771-0f4f-4413-b42f-132f1e606cb0...
+2024-12-03 07:52:59,888 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,888 - INFO - number of orbitals:  68
+2024-12-03 07:52:59,888 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,888 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,888 - INFO - moving on ...
+2024-12-03 07:52:59,888 - INFO - parsing ../problem_instances/problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
+2024-12-03 07:52:59,889 - INFO - problem_instance UUID: a8895776-3583-4884-fbc7-d6f9df21a7ac
+2024-12-03 07:52:59,889 - INFO - problem_instance short name: fe_red
+2024-12-03 07:52:59,889 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-03 07:52:59,889 - INFO - task UUID: 4970c526-817f-4c04-8d7e-797526d5948d...
+2024-12-03 07:52:59,889 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:52:59,889 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:52:59,889 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:52:59,890 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,891 - INFO - number of orbitals:  45
+2024-12-03 07:52:59,891 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,891 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,891 - INFO - moving on ...
+2024-12-03 07:52:59,891 - INFO - task UUID: d27fb590-4e90-4d5a-bdb8-37fbf22f528b...
+2024-12-03 07:52:59,891 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:52:59,891 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:52:59,891 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:52:59,892 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,893 - INFO - number of orbitals:  53
+2024-12-03 07:52:59,893 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,893 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,893 - INFO - moving on ...
+2024-12-03 07:52:59,893 - INFO - task UUID: a7cd2501-2f67-4fcd-b428-f6620f3596fe...
+2024-12-03 07:52:59,893 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:52:59,893 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:52:59,893 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:52:59,895 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,895 - INFO - number of orbitals:  58
+2024-12-03 07:52:59,896 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,896 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,896 - INFO - moving on ...
+2024-12-03 07:52:59,896 - INFO - task UUID: d3bcc63c-57ad-4346-8290-e36447186440...
+2024-12-03 07:52:59,896 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:52:59,896 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:52:59,896 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:52:59,897 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,898 - INFO - number of orbitals:  44
+2024-12-03 07:52:59,898 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,898 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,898 - INFO - moving on ...
+2024-12-03 07:52:59,898 - INFO - task UUID: 41907f9f-923d-49e3-80a9-519962110ae7...
+2024-12-03 07:52:59,898 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:52:59,898 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:52:59,898 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:52:59,899 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,900 - INFO - number of orbitals:  54
+2024-12-03 07:52:59,900 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,900 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,900 - INFO - moving on ...
+2024-12-03 07:52:59,900 - INFO - task UUID: ad9ceeaf-d7be-46b7-95a9-15bfd33f5022...
+2024-12-03 07:52:59,900 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:52:59,900 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:52:59,900 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:52:59,901 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,902 - INFO - number of orbitals:  55
+2024-12-03 07:52:59,902 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,902 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,902 - INFO - moving on ...
+2024-12-03 07:52:59,902 - INFO - task UUID: adecdd92-73c7-416d-90da-b7a3da7ed50b...
+2024-12-03 07:52:59,902 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:52:59,902 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:52:59,902 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:52:59,903 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,904 - INFO - number of orbitals:  44
+2024-12-03 07:52:59,904 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,904 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,904 - INFO - moving on ...
+2024-12-03 07:52:59,904 - INFO - task UUID: 03c70feb-49b8-4113-831a-05e3ae55c66b...
+2024-12-03 07:52:59,904 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:52:59,904 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:52:59,904 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:52:59,905 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,906 - INFO - number of orbitals:  54
+2024-12-03 07:52:59,906 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,906 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,906 - INFO - moving on ...
+2024-12-03 07:52:59,906 - INFO - task UUID: 0e936335-6370-4587-92f0-02eafaf650ed...
+2024-12-03 07:52:59,906 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:52:59,906 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:52:59,906 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:52:59,907 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,908 - INFO - number of orbitals:  55
+2024-12-03 07:52:59,908 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,908 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,908 - INFO - moving on ...
+2024-12-03 07:52:59,908 - INFO - parsing ../problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json
+2024-12-03 07:52:59,908 - INFO - problem_instance UUID: edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76
+2024-12-03 07:52:59,908 - INFO - problem_instance short name: na2_0
+2024-12-03 07:52:59,908 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:52:59,908 - INFO - task UUID: 4fb7e994-8e7a-4acd-86d4-bb52db824cfc...
+2024-12-03 07:52:59,909 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,909 - INFO - number of orbitals:  36
+2024-12-03 07:52:59,910 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,910 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,910 - INFO - moving on ...
+2024-12-03 07:52:59,910 - INFO - task UUID: f96de7fe-5c88-4083-8c48-72bc094cccfd...
+2024-12-03 07:52:59,911 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,911 - INFO - number of orbitals:  118
+2024-12-03 07:52:59,911 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,911 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,911 - INFO - moving on ...
+2024-12-03 07:52:59,911 - INFO - task UUID: 620e9ff4-07bf-4767-9237-d39aa659b8e5...
+2024-12-03 07:52:59,912 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,912 - INFO - number of orbitals:  68
+2024-12-03 07:52:59,912 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,912 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,912 - INFO - moving on ...
+2024-12-03 07:52:59,912 - INFO - parsing ../problem_instances/problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json
+2024-12-03 07:52:59,912 - INFO - problem_instance UUID: 586ce6a9-1876-459e-9b6c-be8bb1c4d1a5
+2024-12-03 07:52:59,912 - INFO - problem_instance short name: h_cl_0
+2024-12-03 07:52:59,912 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:52:59,913 - INFO - task UUID: fa3bc2a8-8067-4088-909a-2ddfa655ebfb...
+2024-12-03 07:52:59,914 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,914 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:52:59,914 - INFO - number of supporting files: 2
+2024-12-03 07:52:59,914 - INFO - supporting data file UUID: 5373214f-f344-4bdb-8840-5acf3b4c07c2.
+2024-12-03 07:52:59,914 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz.
+2024-12-03 07:52:59,914 - INFO - assuming fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz is an FCIDUMP file.
+2024-12-03 07:52:59,917 - INFO - number of entries in Hamiltonian_features.csv:  54
+2024-12-03 07:52:59,918 - INFO - instance_data_object_uuid 5373214f-f344-4bdb-8840-5acf3b4c07c2 is already in the feature database.  Skipping it!
+2024-12-03 07:52:59,918 - INFO - supporting data file UUID: 9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.
+2024-12-03 07:52:59,918 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk.
+2024-12-03 07:52:59,918 - INFO - assuming h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 07:52:59,918 - INFO - task UUID: 8f39fc4f-91dc-4f67-ab5c-00e8ffc866c4...
+2024-12-03 07:52:59,919 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,919 - INFO - number of orbitals:  89
+2024-12-03 07:52:59,919 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,919 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,919 - INFO - moving on ...
+2024-12-03 07:52:59,919 - INFO - task UUID: f0637f33-3c53-4f01-8cf7-cfd9c6f39a51...
+2024-12-03 07:52:59,920 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,921 - INFO - number of orbitals:  48
+2024-12-03 07:52:59,921 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,921 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,921 - INFO - moving on ...
+2024-12-03 07:52:59,921 - INFO - parsing ../problem_instances/problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json
+2024-12-03 07:52:59,921 - INFO - problem_instance UUID: 0b91f99e-8de5-415d-a78e-f80e45d621ca
+2024-12-03 07:52:59,921 - INFO - problem_instance short name: TiO_0
+2024-12-03 07:52:59,921 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:52:59,921 - INFO - task UUID: 84aa9e2d-18e6-4689-9274-28e89ef44080...
+2024-12-03 07:52:59,922 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,922 - INFO - number of orbitals:  76
+2024-12-03 07:52:59,923 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,923 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,923 - INFO - moving on ...
+2024-12-03 07:52:59,923 - INFO - parsing ../problem_instances/problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json
+2024-12-03 07:52:59,923 - INFO - problem_instance UUID: d712afaf-6ec4-42d9-b5fd-1edee3ec1046
+2024-12-03 07:52:59,923 - INFO - problem_instance short name: O_1
+2024-12-03 07:52:59,923 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:52:59,923 - INFO - task UUID: 752966e5-7de7-4506-82ae-6b22cd54b1c1...
+2024-12-03 07:52:59,924 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,924 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:52:59,924 - INFO - number of supporting files: 2
+2024-12-03 07:52:59,924 - INFO - supporting data file UUID: 0767fb16-25bd-4f1c-b134-6b536191b36e.
+2024-12-03 07:52:59,924 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz.
+2024-12-03 07:52:59,924 - INFO - assuming fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz is an FCIDUMP file.
+2024-12-03 07:52:59,928 - INFO - number of entries in Hamiltonian_features.csv:  54
+2024-12-03 07:52:59,928 - INFO - instance_data_object_uuid 0767fb16-25bd-4f1c-b134-6b536191b36e is already in the feature database.  Skipping it!
+2024-12-03 07:52:59,928 - INFO - supporting data file UUID: db942588-339b-4fb6-a293-f853ebb812d7.
+2024-12-03 07:52:59,928 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk.
+2024-12-03 07:52:59,928 - INFO - assuming O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 07:52:59,928 - INFO - task UUID: 64122cc6-e1bb-4c11-8d00-2189d27194f1...
+2024-12-03 07:52:59,929 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,929 - INFO - number of orbitals:  79
+2024-12-03 07:52:59,929 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,929 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,929 - INFO - moving on ...
+2024-12-03 07:52:59,929 - INFO - task UUID: f9bdbb3b-91b6-43f3-93ca-bef1e10d3835...
+2024-12-03 07:52:59,930 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,931 - INFO - number of orbitals:  45
+2024-12-03 07:52:59,931 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,931 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,931 - INFO - moving on ...
+2024-12-03 07:52:59,931 - INFO - parsing ../problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json
+2024-12-03 07:52:59,931 - INFO - problem_instance UUID: b1c5ac4e-9b94-4e89-9557-da2026933172
+2024-12-03 07:52:59,931 - INFO - problem_instance short name: c2_h6_0
+2024-12-03 07:52:59,931 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:52:59,931 - INFO - task UUID: 15a25e30-cba9-4f63-80a6-ef95a8c79d41...
+2024-12-03 07:52:59,932 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,932 - INFO - number of orbitals:  58
+2024-12-03 07:52:59,932 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,933 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,933 - INFO - moving on ...
+2024-12-03 07:52:59,933 - INFO - parsing ../problem_instances/problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json
+2024-12-03 07:52:59,933 - INFO - problem_instance UUID: 1d0b8322-24b3-407a-8246-07444bb020be
+2024-12-03 07:52:59,933 - INFO - problem_instance short name: s_o2_0
+2024-12-03 07:52:59,933 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:52:59,933 - INFO - task UUID: c7cd47fa-1bbd-4859-a0c8-3fd5c287c6db...
+2024-12-03 07:52:59,934 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,934 - INFO - number of orbitals:  46
+2024-12-03 07:52:59,934 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,934 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,934 - INFO - moving on ...
+2024-12-03 07:52:59,934 - INFO - task UUID: 84243fc5-4284-4393-bb1d-b73bf600eb26...
+2024-12-03 07:52:59,935 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,935 - INFO - number of orbitals:  94
+2024-12-03 07:52:59,935 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,935 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,935 - INFO - moving on ...
+2024-12-03 07:52:59,936 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
+2024-12-03 07:52:59,936 - INFO - problem_instance UUID: 42958a3e-8b35-4992-acd8-6711848066c1
+2024-12-03 07:52:59,936 - INFO - problem_instance short name: planted_solution_0006
+2024-12-03 07:52:59,936 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:52:59,936 - INFO - task UUID: d28f02ba-d43f-4df9-a01a-f1e8ac326e08...
+2024-12-03 07:52:59,937 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,937 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:52:59,937 - INFO - number of supporting files: 1
+2024-12-03 07:52:59,937 - INFO - supporting data file UUID: a4b9a6bd-4479-44b2-b172-642f74396781.
+2024-12-03 07:52:59,937 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz.
+2024-12-03 07:52:59,937 - INFO - assuming fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz is an FCIDUMP file.
+2024-12-03 07:52:59,941 - INFO - number of entries in Hamiltonian_features.csv:  54
+2024-12-03 07:52:59,941 - INFO - instance_data_object_uuid a4b9a6bd-4479-44b2-b172-642f74396781 is already in the feature database.  Skipping it!
+2024-12-03 07:52:59,941 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
+2024-12-03 07:52:59,941 - INFO - problem_instance UUID: a37c86c0-1937-4f05-83ab-08a5fd104b7e
+2024-12-03 07:52:59,941 - INFO - problem_instance short name: planted_solution_0003
+2024-12-03 07:52:59,941 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:52:59,941 - INFO - task UUID: 472bbfb1-c081-4df6-b966-32ce1194ab8c...
+2024-12-03 07:52:59,943 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,943 - INFO - number of orbitals:  31
+2024-12-03 07:52:59,943 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,943 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,943 - INFO - moving on ...
+2024-12-03 07:52:59,943 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
+2024-12-03 07:52:59,943 - INFO - problem_instance UUID: 3d3b9e8a-7842-4ca1-bd82-eddb9804972d
+2024-12-03 07:52:59,943 - INFO - problem_instance short name: planted_solution_0001
+2024-12-03 07:52:59,943 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:52:59,943 - INFO - task UUID: be3812d3-5975-4736-8a23-96d64e50e66a...
+2024-12-03 07:52:59,944 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,945 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:52:59,945 - INFO - number of supporting files: 1
+2024-12-03 07:52:59,945 - INFO - supporting data file UUID: 3add17d8-cb86-4ae5-8474-96d272269d80.
+2024-12-03 07:52:59,945 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz.
+2024-12-03 07:52:59,945 - INFO - assuming fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz is an FCIDUMP file.
+2024-12-03 07:52:59,948 - INFO - number of entries in Hamiltonian_features.csv:  54
+2024-12-03 07:52:59,948 - INFO - instance_data_object_uuid 3add17d8-cb86-4ae5-8474-96d272269d80 is already in the feature database.  Skipping it!
+2024-12-03 07:52:59,948 - INFO - parsing ../problem_instances/problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json
+2024-12-03 07:52:59,949 - INFO - problem_instance UUID: 05abb33d-ecea-406f-8832-31a814b26dfd
+2024-12-03 07:52:59,949 - INFO - problem_instance short name: Fe_0
+2024-12-03 07:52:59,949 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:52:59,949 - INFO - task UUID: 5b8f4746-a08b-4ec5-92e2-ce55cc2fdb75...
+2024-12-03 07:52:59,950 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,950 - INFO - number of orbitals:  54
+2024-12-03 07:52:59,950 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,950 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,950 - INFO - moving on ...
+2024-12-03 07:52:59,950 - INFO - task UUID: c63f5f9b-ee73-4887-949b-dd1e74c31874...
+2024-12-03 07:52:59,951 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,951 - INFO - number of orbitals:  88
+2024-12-03 07:52:59,951 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,951 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,951 - INFO - moving on ...
+2024-12-03 07:52:59,951 - INFO - parsing ../problem_instances/problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json
+2024-12-03 07:52:59,951 - INFO - problem_instance UUID: 208f2e50-2b56-4e72-815a-cba5cec1264c
+2024-12-03 07:52:59,952 - INFO - problem_instance short name: h2_s_0
+2024-12-03 07:52:59,952 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:52:59,952 - INFO - task UUID: f2f09d9f-8328-4d4a-ba91-089f9e56bf0d...
+2024-12-03 07:52:59,953 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,953 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:52:59,953 - INFO - number of supporting files: 2
+2024-12-03 07:52:59,953 - INFO - supporting data file UUID: 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.
+2024-12-03 07:52:59,953 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz.
+2024-12-03 07:52:59,953 - INFO - assuming fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz is an FCIDUMP file.
+2024-12-03 07:52:59,956 - INFO - number of entries in Hamiltonian_features.csv:  54
+2024-12-03 07:52:59,957 - INFO - instance_data_object_uuid 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9 is already in the feature database.  Skipping it!
+2024-12-03 07:52:59,957 - INFO - supporting data file UUID: b28fc567-776a-49e9-b537-f885125f2e41.
+2024-12-03 07:52:59,957 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk.
+2024-12-03 07:52:59,957 - INFO - assuming h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 07:52:59,957 - INFO - task UUID: 3d5186f9-82b3-4de0-9bc1-242d7bdb678a...
+2024-12-03 07:52:59,958 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,958 - INFO - number of orbitals:  119
+2024-12-03 07:52:59,958 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,958 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,958 - INFO - moving on ...
+2024-12-03 07:52:59,958 - INFO - task UUID: ec0baf59-05f5-49df-b5e5-8f887d822a10...
+2024-12-03 07:52:59,959 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,959 - INFO - number of orbitals:  62
+2024-12-03 07:52:59,959 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,959 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,959 - INFO - moving on ...
+2024-12-03 07:52:59,959 - INFO - parsing ../problem_instances/problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
+2024-12-03 07:52:59,960 - INFO - problem_instance UUID: 7213642b-5f16-48be-d5e5-2bc42ebb8526
+2024-12-03 07:52:59,960 - INFO - problem_instance short name: ru_mono
+2024-12-03 07:52:59,960 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-03 07:52:59,960 - INFO - task UUID: 5509795a-90ce-45d6-b03d-db956a5da5b2...
+2024-12-03 07:52:59,960 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:52:59,960 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:52:59,960 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:52:59,961 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,962 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:52:59,962 - INFO - number of supporting files: 1
+2024-12-03 07:52:59,962 - INFO - supporting data file UUID: cb60079d-5a30-4e3a-89d5-dbe95822df5e.
+2024-12-03 07:52:59,962 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz.
+2024-12-03 07:52:59,962 - INFO - assuming fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz is an FCIDUMP file.
+2024-12-03 07:52:59,965 - INFO - number of entries in Hamiltonian_features.csv:  54
+2024-12-03 07:52:59,965 - INFO - instance_data_object_uuid cb60079d-5a30-4e3a-89d5-dbe95822df5e is already in the feature database.  Skipping it!
+2024-12-03 07:52:59,965 - INFO - task UUID: bc3520b5-bf25-4a43-892c-8d7e9a690fe2...
+2024-12-03 07:52:59,965 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:52:59,965 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:52:59,965 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:52:59,966 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,967 - INFO - number of orbitals:  34
+2024-12-03 07:52:59,967 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,967 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,967 - INFO - moving on ...
+2024-12-03 07:52:59,967 - INFO - task UUID: d937e005-3688-4138-9465-426798087395...
+2024-12-03 07:52:59,967 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:52:59,967 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:52:59,967 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:52:59,968 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,968 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:52:59,969 - INFO - number of supporting files: 1
+2024-12-03 07:52:59,969 - INFO - supporting data file UUID: 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.
+2024-12-03 07:52:59,969 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz.
+2024-12-03 07:52:59,969 - INFO - assuming fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz is an FCIDUMP file.
+2024-12-03 07:52:59,972 - INFO - number of entries in Hamiltonian_features.csv:  54
+2024-12-03 07:52:59,972 - INFO - instance_data_object_uuid 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b is already in the feature database.  Skipping it!
+2024-12-03 07:52:59,972 - INFO - task UUID: ace55695-1ca9-4153-8fd4-55ed6658cf8c...
+2024-12-03 07:52:59,972 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:52:59,972 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:52:59,972 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:52:59,973 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,974 - INFO - number of orbitals:  36
+2024-12-03 07:52:59,974 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,974 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,974 - INFO - moving on ...
+2024-12-03 07:52:59,974 - INFO - task UUID: dab492c3-27fe-4ac3-8c98-de2563caf66c...
+2024-12-03 07:52:59,974 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:52:59,974 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:52:59,974 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:52:59,975 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,975 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:52:59,975 - INFO - number of supporting files: 1
+2024-12-03 07:52:59,976 - INFO - supporting data file UUID: 51f7d629-9a0e-4688-8562-59a5f0c0a404.
+2024-12-03 07:52:59,976 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz.
+2024-12-03 07:52:59,976 - INFO - assuming fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz is an FCIDUMP file.
+2024-12-03 07:52:59,979 - INFO - number of entries in Hamiltonian_features.csv:  54
+2024-12-03 07:52:59,979 - INFO - instance_data_object_uuid 51f7d629-9a0e-4688-8562-59a5f0c0a404 is already in the feature database.  Skipping it!
+2024-12-03 07:52:59,979 - INFO - task UUID: a475af8e-cb0b-4533-906d-a6b8eda313e7...
+2024-12-03 07:52:59,979 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:52:59,979 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:52:59,979 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:52:59,980 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,980 - INFO - number of orbitals:  34
+2024-12-03 07:52:59,981 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,981 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,981 - INFO - moving on ...
+2024-12-03 07:52:59,981 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
+2024-12-03 07:52:59,981 - INFO - problem_instance UUID: 3aaf0bb4-b412-4746-922a-c380b4024d00
+2024-12-03 07:52:59,981 - INFO - problem_instance short name: planted_solution_0007
+2024-12-03 07:52:59,981 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:52:59,981 - INFO - task UUID: d3c058ec-9b13-4a9a-aba0-d3f19091c47b...
+2024-12-03 07:52:59,982 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,982 - INFO - number of orbitals:  31
+2024-12-03 07:52:59,982 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,982 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,982 - INFO - moving on ...
+2024-12-03 07:52:59,982 - INFO - parsing ../problem_instances/problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json
+2024-12-03 07:52:59,982 - INFO - problem_instance UUID: 11c8be98-d9c9-40ea-8d88-ea8c555028f6
+2024-12-03 07:52:59,982 - INFO - problem_instance short name: Mn_1
+2024-12-03 07:52:59,982 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:52:59,982 - INFO - task UUID: 9d82f7d4-165d-4499-8add-361a770d1d44...
+2024-12-03 07:52:59,983 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,984 - INFO - number of orbitals:  54
+2024-12-03 07:52:59,984 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,984 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,984 - INFO - moving on ...
+2024-12-03 07:52:59,984 - INFO - task UUID: 29eecba9-3d4d-4672-8b19-475f53b2f1be...
+2024-12-03 07:52:59,985 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,985 - INFO - number of orbitals:  88
+2024-12-03 07:52:59,985 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 07:52:59,985 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,985 - INFO - moving on ...
+2024-12-03 07:52:59,985 - INFO - parsing ../problem_instances/problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json
+2024-12-03 07:52:59,985 - INFO - problem_instance UUID: e3e78b41-577d-4536-a63f-7e968eeb6493
+2024-12-03 07:52:59,985 - INFO - problem_instance short name: f2_0
+2024-12-03 07:52:59,985 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:52:59,985 - INFO - task UUID: 94fc2317-29af-43a1-aaec-dade9850ca27...
+2024-12-03 07:52:59,986 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,986 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:52:59,987 - INFO - number of supporting files: 2
+2024-12-03 07:52:59,987 - INFO - supporting data file UUID: ac269a87-2bc4-458e-8f4a-64f524c77044.
+2024-12-03 07:52:59,987 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz.
+2024-12-03 07:52:59,987 - INFO - assuming fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz is an FCIDUMP file.
+2024-12-03 07:52:59,990 - INFO - number of entries in Hamiltonian_features.csv:  54
+2024-12-03 07:52:59,990 - INFO - instance_data_object_uuid ac269a87-2bc4-458e-8f4a-64f524c77044 is already in the feature database.  Skipping it!
+2024-12-03 07:52:59,990 - INFO - supporting data file UUID: 6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.
+2024-12-03 07:52:59,990 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk.
+2024-12-03 07:52:59,990 - INFO - assuming f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 07:52:59,990 - INFO - task UUID: fa8e83f2-cec5-4609-9b77-d713608a6b53...
+2024-12-03 07:52:59,991 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,991 - INFO - number of orbitals:  110
+2024-12-03 07:52:59,991 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 07:52:59,991 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,991 - INFO - moving on ...
+2024-12-03 07:52:59,991 - INFO - task UUID: 3fb371ad-c738-40ae-b9ae-80e5bce8f2ac...
+2024-12-03 07:52:59,992 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,992 - INFO - number of orbitals:  60
+2024-12-03 07:52:59,992 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 07:52:59,992 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,992 - INFO - moving on ...
+2024-12-03 07:52:59,992 - INFO - parsing ../problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-03 07:52:59,993 - INFO - problem_instance UUID: 0e393c20-3915-42b9-a8aa-29bf53548269
+2024-12-03 07:52:59,993 - INFO - problem_instance short name: cl2_0
+2024-12-03 07:52:59,993 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:52:59,993 - INFO - task UUID: c01649e2-8c5c-4827-a037-1ede2159e558...
+2024-12-03 07:52:59,994 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,994 - INFO - number of orbitals:  36
+2024-12-03 07:52:59,994 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 07:52:59,994 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,994 - INFO - moving on ...
+2024-12-03 07:52:59,994 - INFO - task UUID: 214bb702-d7bc-4141-8cf3-f6979ba0f67a...
+2024-12-03 07:52:59,995 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,995 - INFO - number of orbitals:  118
+2024-12-03 07:52:59,995 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 07:52:59,995 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,995 - INFO - moving on ...
+2024-12-03 07:52:59,995 - INFO - task UUID: 35e4c771-0f4f-4413-b42f-132f1e606cb0...
+2024-12-03 07:52:59,996 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,996 - INFO - number of orbitals:  68
+2024-12-03 07:52:59,996 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 07:52:59,996 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,996 - INFO - moving on ...
+2024-12-03 07:52:59,996 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
+2024-12-03 07:52:59,996 - INFO - problem_instance UUID: 8db449b1-265b-4a66-b965-a2b4833a88d1
+2024-12-03 07:52:59,996 - INFO - problem_instance short name: planted_solution_0009
+2024-12-03 07:52:59,996 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 07:52:59,996 - INFO - task UUID: 8f373cb0-952d-48c6-a871-8a10e52e7c19...
+2024-12-03 07:52:59,997 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,998 - INFO - number of orbitals:  69
+2024-12-03 07:52:59,998 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 07:52:59,998 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:52:59,998 - INFO - moving on ...
+2024-12-03 07:52:59,998 - INFO - parsing ../problem_instances/problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json
+2024-12-03 07:52:59,998 - INFO - problem_instance UUID: 1c3155e0-3679-4eff-bed0-57a1082672c3
+2024-12-03 07:52:59,998 - INFO - problem_instance short name: c_o_0
+2024-12-03 07:52:59,998 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:52:59,998 - INFO - task UUID: 02588640-a5ae-48e6-b28b-f6759886ab70...
+2024-12-03 07:52:59,999 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:52:59,999 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:52:59,999 - INFO - number of supporting files: 2
+2024-12-03 07:52:59,999 - INFO - supporting data file UUID: 5de3dbbd-1d79-45c9-ac75-4140ae123baa.
+2024-12-03 07:52:59,999 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz.
+2024-12-03 07:52:59,999 - INFO - assuming fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz is an FCIDUMP file.
+2024-12-03 07:53:00,002 - INFO - number of entries in Hamiltonian_features.csv:  54
+2024-12-03 07:53:00,003 - INFO - instance_data_object_uuid 5de3dbbd-1d79-45c9-ac75-4140ae123baa is already in the feature database.  Skipping it!
+2024-12-03 07:53:00,003 - INFO - supporting data file UUID: b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.
+2024-12-03 07:53:00,003 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk.
+2024-12-03 07:53:00,003 - INFO - assuming c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 07:53:00,003 - INFO - task UUID: 7ea61c79-c0e5-453b-8fd0-b176cb8821a7...
+2024-12-03 07:53:00,004 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:53:00,004 - INFO - number of orbitals:  110
+2024-12-03 07:53:00,004 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 07:53:00,004 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:53:00,004 - INFO - moving on ...
+2024-12-03 07:53:00,004 - INFO - task UUID: a92f6594-5ccc-4385-9cb5-8c21b4407dcf...
+2024-12-03 07:53:00,005 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:53:00,006 - INFO - number of orbitals:  60
+2024-12-03 07:53:00,006 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 07:53:00,006 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:53:00,006 - INFO - moving on ...
+2024-12-03 07:53:00,006 - INFO - parsing ../problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-03 07:53:00,006 - INFO - problem_instance UUID: c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7
+2024-12-03 07:53:00,006 - INFO - problem_instance short name: Sc_1
+2024-12-03 07:53:00,006 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 07:53:00,006 - INFO - task UUID: ca6f7678-0952-4fe4-83fe-c4455a682132...
+2024-12-03 07:53:00,007 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:53:00,007 - INFO - number of orbitals:  54
+2024-12-03 07:53:00,007 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 07:53:00,007 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:53:00,007 - INFO - moving on ...
+2024-12-03 07:53:00,007 - INFO - task UUID: 10119019-eea2-45c9-a748-e206780c4235...
+2024-12-03 07:53:00,008 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:53:00,009 - INFO - number of orbitals:  135
+2024-12-03 07:53:00,009 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 07:53:00,009 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:53:00,009 - INFO - moving on ...
+2024-12-03 07:53:00,009 - INFO - task UUID: 78d5e5ba-0b2c-4cfe-92c5-f1c749150015...
+2024-12-03 07:53:00,010 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:53:00,011 - INFO - number of orbitals:  88
+2024-12-03 07:53:00,011 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 07:53:00,011 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:53:00,011 - INFO - moving on ...
+2024-12-03 07:53:00,011 - INFO - parsing ../problem_instances/problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json
+2024-12-03 07:53:00,011 - INFO - problem_instance UUID: 18e1973e-d6cf-48d6-9ca4-c1af21ff7c98
+2024-12-03 07:53:00,011 - INFO - problem_instance short name: V_1
+2024-12-03 07:53:00,011 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 07:53:00,011 - INFO - task UUID: 6d0f8edd-507f-43d5-9960-9ad49532ee42...
+2024-12-03 07:53:00,013 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:53:00,013 - INFO - number of orbitals:  54
+2024-12-03 07:53:00,013 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 07:53:00,013 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:53:00,013 - INFO - moving on ...
+2024-12-03 07:53:00,013 - INFO - task UUID: 106deaf8-422f-4e06-bf25-6191abd6eecf...
+2024-12-03 07:53:00,015 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:53:00,015 - INFO - number of orbitals:  88
+2024-12-03 07:53:00,015 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 07:53:00,015 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 07:53:00,015 - INFO - moving on ...
+2024-12-03 07:53:00,015 - INFO - parsing ../problem_instances/problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
+2024-12-03 07:53:00,016 - INFO - problem_instance UUID: cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8
+2024-12-03 07:53:00,016 - INFO - problem_instance short name: mn_mono
+2024-12-03 07:53:00,016 - INFO - contains 8 associated tasks (Hamiltonians).
+2024-12-03 07:53:00,016 - INFO - task UUID: de3ea361-c2d3-4ab6-add4-ccd43cea6aa8...
+2024-12-03 07:53:00,016 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:53:00,016 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:53:00,016 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:53:00,017 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:53:00,018 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:53:00,018 - INFO - number of supporting files: 1
+2024-12-03 07:53:00,018 - INFO - supporting data file UUID: 68af0b80-3d27-4aba-84f9-bcdd30a9255b.
+2024-12-03 07:53:00,018 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz.
+2024-12-03 07:53:00,019 - INFO - assuming fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz is an FCIDUMP file.
+2024-12-03 07:53:00,023 - INFO - number of entries in Hamiltonian_features.csv:  54
+2024-12-03 07:53:00,023 - INFO - instance_data_object_uuid 68af0b80-3d27-4aba-84f9-bcdd30a9255b is already in the feature database.  Skipping it!
+2024-12-03 07:53:00,023 - INFO - task UUID: 6c39d3a7-c71a-4049-a8c7-3a3a4b61d8da...
+2024-12-03 07:53:00,023 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:53:00,023 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:53:00,023 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:53:00,025 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:53:00,025 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:53:00,025 - INFO - number of supporting files: 1
+2024-12-03 07:53:00,025 - INFO - supporting data file UUID: 28a7820f-63fe-4920-aeec-a7ffe7e55d83.
+2024-12-03 07:53:00,025 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz.
+2024-12-03 07:53:00,026 - INFO - assuming fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz is an FCIDUMP file.
+2024-12-03 07:53:00,029 - INFO - number of entries in Hamiltonian_features.csv:  54
+2024-12-03 07:53:00,029 - INFO - instance_data_object_uuid 28a7820f-63fe-4920-aeec-a7ffe7e55d83 is already in the feature database.  Skipping it!
+2024-12-03 07:53:00,029 - INFO - task UUID: 1ade03f3-06b1-4e95-b271-fea5a6343829...
+2024-12-03 07:53:00,029 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:53:00,029 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:53:00,029 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:53:00,030 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:53:00,031 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:53:00,031 - INFO - number of supporting files: 1
+2024-12-03 07:53:00,031 - INFO - supporting data file UUID: f738fcd6-7ddc-4d70-8ff9-4019e3718b04.
+2024-12-03 07:53:00,031 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz.
+2024-12-03 07:53:00,031 - INFO - assuming fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz is an FCIDUMP file.
+2024-12-03 07:53:00,034 - INFO - number of entries in Hamiltonian_features.csv:  54
+2024-12-03 07:53:00,034 - INFO - instance_data_object_uuid f738fcd6-7ddc-4d70-8ff9-4019e3718b04 is already in the feature database.  Skipping it!
+2024-12-03 07:53:00,035 - INFO - task UUID: ff0da1e2-2c76-4589-aefa-c13bb1a1ef8f...
+2024-12-03 07:53:00,035 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:53:00,035 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:53:00,035 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:53:00,036 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:53:00,036 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:53:00,036 - INFO - number of supporting files: 1
+2024-12-03 07:53:00,036 - INFO - supporting data file UUID: 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.
+2024-12-03 07:53:00,037 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz.
+2024-12-03 07:53:00,037 - INFO - assuming fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz is an FCIDUMP file.
+2024-12-03 07:53:00,040 - INFO - number of entries in Hamiltonian_features.csv:  54
+2024-12-03 07:53:00,040 - INFO - did NOT find instance_data_object_uuid 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b in database.
+2024-12-03 07:53:00,040 - INFO - Processing instance_data_object_uuid 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b ...
+2024-12-03 07:53:00,040 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz...
+2024-12-03 07:53:00,086 - INFO - Connected (version 2.0, client 0)
+2024-12-03 07:53:00,620 - INFO - Authentication (publickey) successful!
+2024-12-03 07:53:00,634 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 07:53:00,721 - INFO - [chan 0] sftp session closed.
+2024-12-03 07:53:00,722 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 07:53:00,722 - INFO - decompressing file fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz...
+2024-12-03 07:53:00,764 - INFO - this script has been running for 0.06 hours.
+2024-12-03 07:53:00,764 - INFO - ===============================================
+2024-12-03 07:53:00,764 - INFO - calculating Hamiltonian features...
+2024-12-03 07:53:00,764 - INFO - reading data from fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b
+2024-12-03 07:53:01,018 - INFO - finished reading FCIDUMP data.
+2024-12-03 07:53:01,018 - INFO - data['NORB']: 31
+2024-12-03 07:53:01,018 - INFO - len(data['H1']): 31
+2024-12-03 07:53:01,018 - INFO - ao2mo.restore...
+2024-12-03 07:53:01,020 - INFO - done.
+2024-12-03 07:53:01,020 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 07:53:01,020 - INFO - done.
+2024-12-03 07:53:01,020 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 07:56:44,277 - INFO - done.
+2024-12-03 07:56:44,277 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 07:57:01,903 - INFO - done.
+2024-12-03 07:57:01,904 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 07:57:03,323 - INFO - done.
+2024-12-03 07:57:03,324 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 07:57:03,422 - INFO - done.
+2024-12-03 07:57:03,422 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 07:57:03,422 - INFO - done.
+2024-12-03 07:57:03,422 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 07:57:03,422 - INFO - done.
+2024-12-03 07:57:03,583 - INFO - Hamiltonian features calculation run time (seconds): 242.818756
+2024-12-03 07:57:03,583 - INFO - wrote df_eigs to file: df_eigs.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.bin
+2024-12-03 07:57:03,583 - INFO - deleting file fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.
+2024-12-03 07:57:03,585 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 07:57:03,593 - INFO - this script has been running for 0.13 hours.
+2024-12-03 07:57:03,593 - INFO - task UUID: a9c90f98-6557-44d2-9ca0-0c9122f4080c...
+2024-12-03 07:57:03,593 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:57:03,593 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:57:03,593 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:57:03,595 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:57:03,596 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:57:03,596 - INFO - number of supporting files: 1
+2024-12-03 07:57:03,596 - INFO - supporting data file UUID: 027490ba-34f9-4340-89ab-27fd110d2821.
+2024-12-03 07:57:03,596 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz.
+2024-12-03 07:57:03,596 - INFO - assuming fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz is an FCIDUMP file.
+2024-12-03 07:57:03,602 - INFO - number of entries in Hamiltonian_features.csv:  55
+2024-12-03 07:57:03,602 - INFO - instance_data_object_uuid 027490ba-34f9-4340-89ab-27fd110d2821 is already in the feature database.  Skipping it!
+2024-12-03 07:57:03,602 - INFO - task UUID: a16168e2-98cd-430d-a180-84f64b4d5e75...
+2024-12-03 07:57:03,602 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 07:57:03,603 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 07:57:03,603 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 07:57:03,604 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 07:57:03,605 - INFO - attempting to process the Hamiltonian...
+2024-12-03 07:57:03,606 - INFO - number of supporting files: 1
+2024-12-03 07:57:03,606 - INFO - supporting data file UUID: bae2da57-6a69-483e-95bc-b77f72ebfba8.
+2024-12-03 07:57:03,606 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz.
+2024-12-03 07:57:03,606 - INFO - assuming fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz is an FCIDUMP file.
+2024-12-03 07:57:03,611 - INFO - number of entries in Hamiltonian_features.csv:  55
+2024-12-03 07:57:03,612 - INFO - did NOT find instance_data_object_uuid bae2da57-6a69-483e-95bc-b77f72ebfba8 in database.
+2024-12-03 07:57:03,612 - INFO - Processing instance_data_object_uuid bae2da57-6a69-483e-95bc-b77f72ebfba8 ...
+2024-12-03 07:57:03,612 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz...
+2024-12-03 07:57:03,658 - INFO - Connected (version 2.0, client 0)
+2024-12-03 07:57:04,209 - INFO - Authentication (publickey) successful!
+2024-12-03 07:57:04,231 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 07:57:04,497 - INFO - [chan 0] sftp session closed.
+2024-12-03 07:57:04,497 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 07:57:04,497 - INFO - decompressing file fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz...
+2024-12-03 07:57:04,542 - INFO - this script has been running for 0.13 hours.
+2024-12-03 07:57:04,542 - INFO - ===============================================
+2024-12-03 07:57:04,542 - INFO - calculating Hamiltonian features...
+2024-12-03 07:57:04,542 - INFO - reading data from fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8
+2024-12-03 07:57:04,844 - INFO - finished reading FCIDUMP data.
+2024-12-03 07:57:04,844 - INFO - data['NORB']: 31
+2024-12-03 07:57:04,844 - INFO - len(data['H1']): 31
+2024-12-03 07:57:04,844 - INFO - ao2mo.restore...
+2024-12-03 07:57:04,846 - INFO - done.
+2024-12-03 07:57:04,846 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 07:57:04,846 - INFO - done.
+2024-12-03 07:57:04,846 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 08:00:51,785 - INFO - done.
+2024-12-03 08:00:51,785 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 08:01:10,945 - INFO - done.
+2024-12-03 08:01:10,945 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 08:01:12,470 - INFO - done.
+2024-12-03 08:01:12,470 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 08:01:12,588 - INFO - done.
+2024-12-03 08:01:12,588 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 08:01:12,588 - INFO - done.
+2024-12-03 08:01:12,588 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 08:01:12,589 - INFO - done.
+2024-12-03 08:01:12,794 - INFO - Hamiltonian features calculation run time (seconds): 248.25109
+2024-12-03 08:01:12,794 - INFO - wrote df_eigs to file: df_eigs.bae2da57-6a69-483e-95bc-b77f72ebfba8.bin
+2024-12-03 08:01:12,794 - INFO - deleting file fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.
+2024-12-03 08:01:12,795 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 08:01:12,803 - INFO - this script has been running for 0.20 hours.
+2024-12-03 08:01:12,803 - INFO - task UUID: 590c2f0b-964b-4d09-96ad-101a9be59cab...
+2024-12-03 08:01:12,803 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:01:12,803 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:01:12,803 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:01:12,805 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:01:12,806 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:01:12,806 - INFO - number of supporting files: 1
+2024-12-03 08:01:12,806 - INFO - supporting data file UUID: 72343006-774e-4192-b481-fa840ed25573.
+2024-12-03 08:01:12,806 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz.
+2024-12-03 08:01:12,806 - INFO - assuming fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz is an FCIDUMP file.
+2024-12-03 08:01:12,811 - INFO - number of entries in Hamiltonian_features.csv:  56
+2024-12-03 08:01:12,811 - INFO - instance_data_object_uuid 72343006-774e-4192-b481-fa840ed25573 is already in the feature database.  Skipping it!
+2024-12-03 08:01:12,812 - INFO - task UUID: 6e617348-d0b3-4b6d-9923-ea54ba5cf751...
+2024-12-03 08:01:12,812 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:01:12,812 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:01:12,812 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:01:12,814 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:01:12,815 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:01:12,815 - INFO - number of supporting files: 1
+2024-12-03 08:01:12,815 - INFO - supporting data file UUID: ea55abec-8253-445d-85fa-914948b5e5a5.
+2024-12-03 08:01:12,815 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz.
+2024-12-03 08:01:12,815 - INFO - assuming fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz is an FCIDUMP file.
+2024-12-03 08:01:12,820 - INFO - number of entries in Hamiltonian_features.csv:  56
+2024-12-03 08:01:12,820 - INFO - did NOT find instance_data_object_uuid ea55abec-8253-445d-85fa-914948b5e5a5 in database.
+2024-12-03 08:01:12,820 - INFO - Processing instance_data_object_uuid ea55abec-8253-445d-85fa-914948b5e5a5 ...
+2024-12-03 08:01:12,820 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz...
+2024-12-03 08:01:12,866 - INFO - Connected (version 2.0, client 0)
+2024-12-03 08:01:13,380 - INFO - Authentication (publickey) successful!
+2024-12-03 08:01:13,398 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 08:01:13,494 - INFO - [chan 0] sftp session closed.
+2024-12-03 08:01:13,494 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 08:01:13,494 - INFO - decompressing file fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz...
+2024-12-03 08:01:13,529 - INFO - this script has been running for 0.20 hours.
+2024-12-03 08:01:13,529 - INFO - ===============================================
+2024-12-03 08:01:13,529 - INFO - calculating Hamiltonian features...
+2024-12-03 08:01:13,529 - INFO - reading data from fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5
+2024-12-03 08:01:13,794 - INFO - finished reading FCIDUMP data.
+2024-12-03 08:01:13,794 - INFO - data['NORB']: 31
+2024-12-03 08:01:13,794 - INFO - len(data['H1']): 31
+2024-12-03 08:01:13,795 - INFO - ao2mo.restore...
+2024-12-03 08:01:13,796 - INFO - done.
+2024-12-03 08:01:13,796 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 08:01:13,796 - INFO - done.
+2024-12-03 08:01:13,796 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 08:05:03,067 - INFO - done.
+2024-12-03 08:05:03,067 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 08:05:21,384 - INFO - done.
+2024-12-03 08:05:21,384 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 08:05:22,725 - INFO - done.
+2024-12-03 08:05:22,726 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 08:05:22,824 - INFO - done.
+2024-12-03 08:05:22,824 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 08:05:22,825 - INFO - done.
+2024-12-03 08:05:22,825 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 08:05:22,825 - INFO - done.
+2024-12-03 08:05:23,011 - INFO - Hamiltonian features calculation run time (seconds): 249.481576
+2024-12-03 08:05:23,011 - INFO - wrote df_eigs to file: df_eigs.ea55abec-8253-445d-85fa-914948b5e5a5.bin
+2024-12-03 08:05:23,011 - INFO - deleting file fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.
+2024-12-03 08:05:23,012 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 08:05:23,017 - INFO - this script has been running for 0.27 hours.
+2024-12-03 08:05:23,017 - INFO - parsing ../problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json
+2024-12-03 08:05:23,017 - INFO - problem_instance UUID: a0a07bfe-aac2-4d61-9425-009953899b3b
+2024-12-03 08:05:23,018 - INFO - problem_instance short name: si_h2_singlet_0
+2024-12-03 08:05:23,018 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 08:05:23,018 - INFO - task UUID: 240f7830-f4e1-4301-b0af-ab8936851796...
+2024-12-03 08:05:23,019 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:05:23,019 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:05:23,019 - INFO - number of supporting files: 2
+2024-12-03 08:05:23,019 - INFO - supporting data file UUID: 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.
+2024-12-03 08:05:23,019 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz.
+2024-12-03 08:05:23,019 - INFO - assuming fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz is an FCIDUMP file.
+2024-12-03 08:05:23,023 - INFO - number of entries in Hamiltonian_features.csv:  57
+2024-12-03 08:05:23,023 - INFO - instance_data_object_uuid 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d is already in the feature database.  Skipping it!
+2024-12-03 08:05:23,023 - INFO - supporting data file UUID: d08c3329-01e1-46ce-b57b-25dfe315271e.
+2024-12-03 08:05:23,023 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk.
+2024-12-03 08:05:23,023 - INFO - assuming si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 08:05:23,024 - INFO - task UUID: 50de76ad-110a-4c09-836a-64cc60c87f9a...
+2024-12-03 08:05:23,025 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:05:23,025 - INFO - number of orbitals:  119
+2024-12-03 08:05:23,025 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:05:23,025 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:05:23,025 - INFO - moving on ...
+2024-12-03 08:05:23,025 - INFO - task UUID: 5e1dcd34-1373-4f34-b9df-d738a8cf4db6...
+2024-12-03 08:05:23,026 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:05:23,027 - INFO - number of orbitals:  62
+2024-12-03 08:05:23,027 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:05:23,027 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:05:23,027 - INFO - moving on ...
+2024-12-03 08:05:23,027 - INFO - parsing ../problem_instances/problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json
+2024-12-03 08:05:23,027 - INFO - problem_instance UUID: 8846a90e-96cb-4bc3-ad06-5388212f728e
+2024-12-03 08:05:23,027 - INFO - problem_instance short name: h_c_n_0
+2024-12-03 08:05:23,027 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 08:05:23,027 - INFO - task UUID: 94db0c2c-89f6-4c3d-b886-a3a6a2bdad1d...
+2024-12-03 08:05:23,028 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:05:23,029 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:05:23,029 - INFO - number of supporting files: 2
+2024-12-03 08:05:23,029 - INFO - supporting data file UUID: 8ab023ed-7cdf-49e6-87d9-369a13f2ac82.
+2024-12-03 08:05:23,029 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz.
+2024-12-03 08:05:23,029 - INFO - assuming fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz is an FCIDUMP file.
+2024-12-03 08:05:23,032 - INFO - number of entries in Hamiltonian_features.csv:  57
+2024-12-03 08:05:23,032 - INFO - did NOT find instance_data_object_uuid 8ab023ed-7cdf-49e6-87d9-369a13f2ac82 in database.
+2024-12-03 08:05:23,032 - INFO - Processing instance_data_object_uuid 8ab023ed-7cdf-49e6-87d9-369a13f2ac82 ...
+2024-12-03 08:05:23,033 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz...
+2024-12-03 08:05:23,075 - INFO - Connected (version 2.0, client 0)
+2024-12-03 08:05:23,647 - INFO - Authentication (publickey) successful!
+2024-12-03 08:05:23,674 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 08:05:23,802 - INFO - [chan 0] sftp session closed.
+2024-12-03 08:05:23,803 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 08:05:23,803 - INFO - decompressing file fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz...
+2024-12-03 08:05:23,846 - INFO - this script has been running for 0.27 hours.
+2024-12-03 08:05:23,846 - INFO - ===============================================
+2024-12-03 08:05:23,846 - INFO - calculating Hamiltonian features...
+2024-12-03 08:05:23,846 - INFO - reading data from fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82
+2024-12-03 08:05:24,196 - INFO - finished reading FCIDUMP data.
+2024-12-03 08:05:24,196 - INFO - data['NORB']: 33
+2024-12-03 08:05:24,196 - INFO - len(data['H1']): 33
+2024-12-03 08:05:24,196 - INFO - ao2mo.restore...
+2024-12-03 08:05:24,198 - INFO - done.
+2024-12-03 08:05:24,198 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 08:05:24,198 - INFO - done.
+2024-12-03 08:05:24,198 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 08:07:41,534 - INFO - done.
+2024-12-03 08:07:41,535 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 08:07:51,313 - INFO - done.
+2024-12-03 08:07:51,314 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 08:07:52,041 - INFO - done.
+2024-12-03 08:07:52,041 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 08:07:52,163 - INFO - done.
+2024-12-03 08:07:52,163 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 08:07:52,164 - INFO - done.
+2024-12-03 08:07:52,164 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 08:07:52,164 - INFO - done.
+2024-12-03 08:07:52,248 - INFO - Hamiltonian features calculation run time (seconds): 148.402172
+2024-12-03 08:07:52,249 - INFO - wrote df_eigs to file: df_eigs.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.bin
+2024-12-03 08:07:52,249 - INFO - deleting file fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.
+2024-12-03 08:07:52,250 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 08:07:52,255 - INFO - this script has been running for 0.31 hours.
+2024-12-03 08:07:52,255 - INFO - supporting data file UUID: 46053168-a236-4e18-a305-965bdce3e019.
+2024-12-03 08:07:52,255 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk.
+2024-12-03 08:07:52,255 - INFO - assuming h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 08:07:52,256 - INFO - task UUID: c5ef4702-fc8d-4168-b594-8d5872fdb523...
+2024-12-03 08:07:52,257 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:07:52,258 - INFO - number of orbitals:  74
+2024-12-03 08:07:52,258 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:07:52,258 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:07:52,258 - INFO - moving on ...
+2024-12-03 08:07:52,258 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
+2024-12-03 08:07:52,258 - INFO - problem_instance UUID: e0adafc5-789e-43e6-8f9e-e718da28de3a
+2024-12-03 08:07:52,259 - INFO - problem_instance short name: planted_solution_0004
+2024-12-03 08:07:52,259 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 08:07:52,259 - INFO - task UUID: c9809448-2f3d-40d4-858d-6288a4703af4...
+2024-12-03 08:07:52,260 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:07:52,261 - INFO - number of orbitals:  70
+2024-12-03 08:07:52,261 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:07:52,261 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:07:52,261 - INFO - moving on ...
+2024-12-03 08:07:52,261 - INFO - parsing ../problem_instances/problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json
+2024-12-03 08:07:52,262 - INFO - problem_instance UUID: 5524b5e5-adba-4322-9808-69e75e4335b2
+2024-12-03 08:07:52,262 - INFO - problem_instance short name: h3_c_o_h_0
+2024-12-03 08:07:52,262 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 08:07:52,262 - INFO - task UUID: fc3586af-0290-4a4a-81e1-422a1d331a09...
+2024-12-03 08:07:52,263 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:07:52,264 - INFO - number of orbitals:  48
+2024-12-03 08:07:52,264 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:07:52,264 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:07:52,264 - INFO - moving on ...
+2024-12-03 08:07:52,264 - INFO - task UUID: 7ecc9a42-2b18-4179-81ec-583598fa579b...
+2024-12-03 08:07:52,265 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:07:52,266 - INFO - number of orbitals:  116
+2024-12-03 08:07:52,266 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:07:52,266 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:07:52,266 - INFO - moving on ...
+2024-12-03 08:07:52,266 - INFO - parsing ../problem_instances/problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json
+2024-12-03 08:07:52,267 - INFO - problem_instance UUID: c1e4c7dd-2dc4-4dd0-889d-fb34f602965a
+2024-12-03 08:07:52,267 - INFO - problem_instance short name: Ti_0
+2024-12-03 08:07:52,267 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 08:07:52,267 - INFO - task UUID: ab61c91a-68ea-401f-a3ad-392e83ee802e...
+2024-12-03 08:07:52,268 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:07:52,269 - INFO - number of orbitals:  54
+2024-12-03 08:07:52,269 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:07:52,269 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:07:52,269 - INFO - moving on ...
+2024-12-03 08:07:52,269 - INFO - task UUID: 0c023ffe-8453-4f5f-b29e-7863589fb191...
+2024-12-03 08:07:52,271 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:07:52,271 - INFO - number of orbitals:  88
+2024-12-03 08:07:52,271 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:07:52,271 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:07:52,271 - INFO - moving on ...
+2024-12-03 08:07:52,272 - INFO - parsing ../problem_instances/problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json
+2024-12-03 08:07:52,272 - INFO - problem_instance UUID: 892e3341-7186-44c6-9a1a-20f270ddc8b8
+2024-12-03 08:07:52,272 - INFO - problem_instance short name: h_f_0
+2024-12-03 08:07:52,272 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 08:07:52,272 - INFO - task UUID: b59bd259-4941-4cec-bca5-e2795c35d8e0...
+2024-12-03 08:07:52,274 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:07:52,274 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:07:52,274 - INFO - number of supporting files: 2
+2024-12-03 08:07:52,274 - INFO - supporting data file UUID: b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.
+2024-12-03 08:07:52,275 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz.
+2024-12-03 08:07:52,275 - INFO - assuming fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz is an FCIDUMP file.
+2024-12-03 08:07:52,278 - INFO - number of entries in Hamiltonian_features.csv:  58
+2024-12-03 08:07:52,279 - INFO - instance_data_object_uuid b93a2eeb-79c3-4f98-8919-f5e0aaedcea7 is already in the feature database.  Skipping it!
+2024-12-03 08:07:52,279 - INFO - supporting data file UUID: 3bb657ac-2131-4ee7-9859-9e4ff876245a.
+2024-12-03 08:07:52,279 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk.
+2024-12-03 08:07:52,279 - INFO - assuming h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 08:07:52,279 - INFO - task UUID: 9e3c577f-a25d-42f5-a809-61dfb63a52de...
+2024-12-03 08:07:52,281 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:07:52,281 - INFO - number of orbitals:  85
+2024-12-03 08:07:52,281 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:07:52,282 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:07:52,282 - INFO - moving on ...
+2024-12-03 08:07:52,282 - INFO - task UUID: daa86ad6-bda9-4d47-a50d-4ec34801bd82...
+2024-12-03 08:07:52,283 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:07:52,283 - INFO - number of orbitals:  44
+2024-12-03 08:07:52,283 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:07:52,284 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:07:52,284 - INFO - moving on ...
+2024-12-03 08:07:52,284 - INFO - parsing ../problem_instances/problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json
+2024-12-03 08:07:52,284 - INFO - problem_instance UUID: e48e7467-1fcd-478b-a599-f4ce881c57b9
+2024-12-03 08:07:52,284 - INFO - problem_instance short name: li_f_0
+2024-12-03 08:07:52,284 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 08:07:52,285 - INFO - task UUID: 80043b93-039c-4d5a-abcb-84b8f25f7abb...
+2024-12-03 08:07:52,286 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:07:52,286 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:07:52,286 - INFO - number of supporting files: 2
+2024-12-03 08:07:52,286 - INFO - supporting data file UUID: 19cf5a4d-e90f-4ab1-a062-b20089724a63.
+2024-12-03 08:07:52,286 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz.
+2024-12-03 08:07:52,287 - INFO - assuming fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz is an FCIDUMP file.
+2024-12-03 08:07:52,290 - INFO - number of entries in Hamiltonian_features.csv:  58
+2024-12-03 08:07:52,290 - INFO - instance_data_object_uuid 19cf5a4d-e90f-4ab1-a062-b20089724a63 is already in the feature database.  Skipping it!
+2024-12-03 08:07:52,290 - INFO - supporting data file UUID: e04452b6-2617-4dd7-a493-1d3e5e02639a.
+2024-12-03 08:07:52,291 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk.
+2024-12-03 08:07:52,291 - INFO - assuming li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 08:07:52,291 - INFO - task UUID: 0485949f-722c-49ee-a748-eec54801f021...
+2024-12-03 08:07:52,292 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:07:52,292 - INFO - number of orbitals:  110
+2024-12-03 08:07:52,292 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:07:52,292 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:07:52,293 - INFO - moving on ...
+2024-12-03 08:07:52,293 - INFO - task UUID: b80345ff-5df9-4fb3-86ab-0a25188b296d...
+2024-12-03 08:07:52,294 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:07:52,294 - INFO - number of orbitals:  60
+2024-12-03 08:07:52,294 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:07:52,294 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:07:52,294 - INFO - moving on ...
+2024-12-03 08:07:52,295 - INFO - parsing ../problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json
+2024-12-03 08:07:52,295 - INFO - problem_instance UUID: e2212cdf-adef-454a-b218-05041d723c55
+2024-12-03 08:07:52,295 - INFO - problem_instance short name: MnO_0
+2024-12-03 08:07:52,295 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 08:07:52,295 - INFO - task UUID: f0ee8150-86e2-4f9e-ae35-95af38f3c69e...
+2024-12-03 08:07:52,296 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:07:52,296 - INFO - number of orbitals:  76
+2024-12-03 08:07:52,297 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:07:52,297 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:07:52,297 - INFO - moving on ...
+2024-12-03 08:07:52,297 - INFO - parsing ../problem_instances/problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json
+2024-12-03 08:07:52,297 - INFO - problem_instance UUID: 05abb33d-ecea-406f-8832-31a814b26dfd
+2024-12-03 08:07:52,297 - INFO - problem_instance short name: Fe_0
+2024-12-03 08:07:52,297 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 08:07:52,297 - INFO - task UUID: 5b8f4746-a08b-4ec5-92e2-ce55cc2fdb75...
+2024-12-03 08:07:52,298 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:07:52,299 - INFO - number of orbitals:  54
+2024-12-03 08:07:52,299 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:07:52,299 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:07:52,299 - INFO - moving on ...
+2024-12-03 08:07:52,299 - INFO - task UUID: c63f5f9b-ee73-4887-949b-dd1e74c31874...
+2024-12-03 08:07:52,300 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:07:52,301 - INFO - number of orbitals:  88
+2024-12-03 08:07:52,301 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:07:52,301 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:07:52,301 - INFO - moving on ...
+2024-12-03 08:07:52,301 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
+2024-12-03 08:07:52,302 - INFO - problem_instance UUID: a37c86c0-1937-4f05-83ab-08a5fd104b7e
+2024-12-03 08:07:52,302 - INFO - problem_instance short name: planted_solution_0003
+2024-12-03 08:07:52,302 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 08:07:52,302 - INFO - task UUID: 472bbfb1-c081-4df6-b966-32ce1194ab8c...
+2024-12-03 08:07:52,303 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:07:52,303 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:07:52,304 - INFO - number of supporting files: 1
+2024-12-03 08:07:52,304 - INFO - supporting data file UUID: efddd28a-383d-4929-9335-22e54ba2ffbe.
+2024-12-03 08:07:52,304 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz.
+2024-12-03 08:07:52,304 - INFO - assuming fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz is an FCIDUMP file.
+2024-12-03 08:07:52,308 - INFO - number of entries in Hamiltonian_features.csv:  58
+2024-12-03 08:07:52,308 - INFO - did NOT find instance_data_object_uuid efddd28a-383d-4929-9335-22e54ba2ffbe in database.
+2024-12-03 08:07:52,308 - INFO - Processing instance_data_object_uuid efddd28a-383d-4929-9335-22e54ba2ffbe ...
+2024-12-03 08:07:52,308 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz...
+2024-12-03 08:07:52,354 - INFO - Connected (version 2.0, client 0)
+2024-12-03 08:07:52,857 - INFO - Authentication (publickey) successful!
+2024-12-03 08:07:52,870 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 08:07:52,941 - INFO - [chan 0] sftp session closed.
+2024-12-03 08:07:52,941 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 08:07:52,942 - INFO - decompressing file fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz...
+2024-12-03 08:07:52,978 - INFO - this script has been running for 0.31 hours.
+2024-12-03 08:07:52,978 - INFO - ===============================================
+2024-12-03 08:07:52,979 - INFO - calculating Hamiltonian features...
+2024-12-03 08:07:52,979 - INFO - reading data from fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe
+2024-12-03 08:07:53,201 - INFO - finished reading FCIDUMP data.
+2024-12-03 08:07:53,201 - INFO - data['NORB']: 31
+2024-12-03 08:07:53,202 - INFO - len(data['H1']): 31
+2024-12-03 08:07:53,202 - INFO - ao2mo.restore...
+2024-12-03 08:07:53,203 - INFO - done.
+2024-12-03 08:07:53,203 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 08:07:53,204 - INFO - done.
+2024-12-03 08:07:53,204 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 08:11:34,915 - INFO - done.
+2024-12-03 08:11:34,916 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 08:11:52,924 - INFO - done.
+2024-12-03 08:11:52,924 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 08:11:54,189 - INFO - done.
+2024-12-03 08:11:54,189 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 08:11:54,290 - INFO - done.
+2024-12-03 08:11:54,290 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 08:11:54,290 - INFO - done.
+2024-12-03 08:11:54,290 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 08:11:54,290 - INFO - done.
+2024-12-03 08:11:54,432 - INFO - Hamiltonian features calculation run time (seconds): 241.452869
+2024-12-03 08:11:54,432 - INFO - wrote df_eigs to file: df_eigs.efddd28a-383d-4929-9335-22e54ba2ffbe.bin
+2024-12-03 08:11:54,432 - INFO - deleting file fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.
+2024-12-03 08:11:54,433 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 08:11:54,435 - INFO - this script has been running for 0.38 hours.
+2024-12-03 08:11:54,435 - INFO - parsing ../problem_instances/problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json
+2024-12-03 08:11:54,435 - INFO - problem_instance UUID: bcc86483-2a7e-4271-b6fc-238ef5e682f6
+2024-12-03 08:11:54,435 - INFO - problem_instance short name: VO_0
+2024-12-03 08:11:54,435 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 08:11:54,436 - INFO - task UUID: 63c089b2-1940-4301-89d6-93ecc98c07f1...
+2024-12-03 08:11:54,437 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:11:54,437 - INFO - number of orbitals:  76
+2024-12-03 08:11:54,437 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:11:54,437 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:11:54,437 - INFO - moving on ...
+2024-12-03 08:11:54,437 - INFO - parsing ../problem_instances/problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json
+2024-12-03 08:11:54,437 - INFO - problem_instance UUID: 9bd9cde6-6daa-441a-984e-ae1c1c051e91
+2024-12-03 08:11:54,437 - INFO - problem_instance short name: n2_0
+2024-12-03 08:11:54,437 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 08:11:54,438 - INFO - task UUID: b9c35349-927d-47d5-8e0c-e054bbf4e4e0...
+2024-12-03 08:11:54,439 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:11:54,439 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:11:54,439 - INFO - number of supporting files: 2
+2024-12-03 08:11:54,439 - INFO - supporting data file UUID: 60c52c22-d27a-4544-8b9c-6022507611f9.
+2024-12-03 08:11:54,439 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz.
+2024-12-03 08:11:54,439 - INFO - assuming fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz is an FCIDUMP file.
+2024-12-03 08:11:54,443 - INFO - number of entries in Hamiltonian_features.csv:  59
+2024-12-03 08:11:54,443 - INFO - instance_data_object_uuid 60c52c22-d27a-4544-8b9c-6022507611f9 is already in the feature database.  Skipping it!
+2024-12-03 08:11:54,443 - INFO - supporting data file UUID: a107e4ce-0b43-437a-8c59-c2c249d1798d.
+2024-12-03 08:11:54,443 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk.
+2024-12-03 08:11:54,443 - INFO - assuming n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 08:11:54,443 - INFO - task UUID: 9eed79e4-b195-4474-b280-fe9166a7a241...
+2024-12-03 08:11:54,444 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:11:54,444 - INFO - number of orbitals:  110
+2024-12-03 08:11:54,444 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:11:54,444 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:11:54,444 - INFO - moving on ...
+2024-12-03 08:11:54,444 - INFO - task UUID: 666185aa-b65d-4f73-8846-ae9693388d9d...
+2024-12-03 08:11:54,445 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:11:54,446 - INFO - number of orbitals:  60
+2024-12-03 08:11:54,446 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:11:54,446 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:11:54,446 - INFO - moving on ...
+2024-12-03 08:11:54,446 - INFO - parsing ../problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json
+2024-12-03 08:11:54,446 - INFO - problem_instance UUID: b8fe08a4-82fe-4636-9812-b1e0666f95b5
+2024-12-03 08:11:54,446 - INFO - problem_instance short name: Cr_0
+2024-12-03 08:11:54,446 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 08:11:54,446 - INFO - task UUID: 5d85532e-9116-48a1-9810-7925c9ed9c57...
+2024-12-03 08:11:54,447 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:11:54,447 - INFO - number of orbitals:  54
+2024-12-03 08:11:54,447 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:11:54,447 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:11:54,447 - INFO - moving on ...
+2024-12-03 08:11:54,447 - INFO - task UUID: 35b59fd4-e046-4d69-ba52-4b94a7777ac3...
+2024-12-03 08:11:54,448 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:11:54,449 - INFO - number of orbitals:  88
+2024-12-03 08:11:54,449 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:11:54,449 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:11:54,449 - INFO - moving on ...
+2024-12-03 08:11:54,449 - INFO - parsing ../problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-03 08:11:54,449 - INFO - problem_instance UUID: 7437abf0-1394-47ce-9218-d181f1732112
+2024-12-03 08:11:54,449 - INFO - problem_instance short name: ScO_0
+2024-12-03 08:11:54,449 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 08:11:54,449 - INFO - task UUID: 9fa4fc3a-b0b9-4eaa-99ee-0469ae5a511d...
+2024-12-03 08:11:54,450 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:11:54,450 - INFO - number of orbitals:  76
+2024-12-03 08:11:54,450 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:11:54,450 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:11:54,450 - INFO - moving on ...
+2024-12-03 08:11:54,450 - INFO - parsing ../problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json
+2024-12-03 08:11:54,451 - INFO - problem_instance UUID: 674b572a-3d6d-4418-8cc2-4755d90367ee
+2024-12-03 08:11:54,451 - INFO - problem_instance short name: h3_c_s_h_0
+2024-12-03 08:11:54,451 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 08:11:54,451 - INFO - task UUID: ff159145-fd97-486b-bf16-fc766b362ea3...
+2024-12-03 08:11:54,452 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:11:54,452 - INFO - number of orbitals:  52
+2024-12-03 08:11:54,452 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:11:54,452 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:11:54,452 - INFO - moving on ...
+2024-12-03 08:11:54,452 - INFO - parsing ../problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
+2024-12-03 08:11:54,452 - INFO - problem_instance UUID: dc8bdc56-5ebd-4996-6b81-81b1a06d8c76
+2024-12-03 08:11:54,452 - INFO - problem_instance short name: blue_dimer
+2024-12-03 08:11:54,453 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-03 08:11:54,453 - INFO - task UUID: 9da97ef6-4bad-4c82-8576-9b8e539a7ba8...
+2024-12-03 08:11:54,453 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:11:54,453 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:11:54,453 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:11:54,454 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:11:54,455 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:11:54,455 - INFO - number of supporting files: 1
+2024-12-03 08:11:54,455 - INFO - supporting data file UUID: 46967cfc-d867-40e8-bef0-9655c46cef29.
+2024-12-03 08:11:54,455 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz.
+2024-12-03 08:11:54,455 - INFO - assuming fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz is an FCIDUMP file.
+2024-12-03 08:11:54,458 - INFO - number of entries in Hamiltonian_features.csv:  59
+2024-12-03 08:11:54,458 - INFO - instance_data_object_uuid 46967cfc-d867-40e8-bef0-9655c46cef29 is already in the feature database.  Skipping it!
+2024-12-03 08:11:54,459 - INFO - task UUID: f20db1b1-86e3-4ddf-96ff-a6d37f331935...
+2024-12-03 08:11:54,459 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:11:54,459 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:11:54,459 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:11:54,460 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:11:54,460 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:11:54,460 - INFO - number of supporting files: 1
+2024-12-03 08:11:54,460 - INFO - supporting data file UUID: 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.
+2024-12-03 08:11:54,460 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz.
+2024-12-03 08:11:54,460 - INFO - assuming fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz is an FCIDUMP file.
+2024-12-03 08:11:54,464 - INFO - number of entries in Hamiltonian_features.csv:  59
+2024-12-03 08:11:54,464 - INFO - instance_data_object_uuid 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5 is already in the feature database.  Skipping it!
+2024-12-03 08:11:54,464 - INFO - task UUID: 742be33c-0982-4b06-b324-1d86242e28d9...
+2024-12-03 08:11:54,464 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:11:54,464 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:11:54,464 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:11:54,465 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:11:54,466 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:11:54,466 - INFO - number of supporting files: 1
+2024-12-03 08:11:54,466 - INFO - supporting data file UUID: 7db0f859-073f-46af-9325-016a67229a4b.
+2024-12-03 08:11:54,466 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz.
+2024-12-03 08:11:54,466 - INFO - assuming fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz is an FCIDUMP file.
+2024-12-03 08:11:54,470 - INFO - number of entries in Hamiltonian_features.csv:  59
+2024-12-03 08:11:54,470 - INFO - did NOT find instance_data_object_uuid 7db0f859-073f-46af-9325-016a67229a4b in database.
+2024-12-03 08:11:54,470 - INFO - Processing instance_data_object_uuid 7db0f859-073f-46af-9325-016a67229a4b ...
+2024-12-03 08:11:54,470 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz...
+2024-12-03 08:11:54,516 - INFO - Connected (version 2.0, client 0)
+2024-12-03 08:11:55,043 - INFO - Authentication (publickey) successful!
+2024-12-03 08:11:55,065 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 08:11:55,205 - INFO - [chan 0] sftp session closed.
+2024-12-03 08:11:55,205 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 08:11:55,206 - INFO - decompressing file fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz...
+2024-12-03 08:11:55,262 - INFO - this script has been running for 0.38 hours.
+2024-12-03 08:11:55,262 - INFO - ===============================================
+2024-12-03 08:11:55,262 - INFO - calculating Hamiltonian features...
+2024-12-03 08:11:55,262 - INFO - reading data from fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b
+2024-12-03 08:11:55,627 - INFO - finished reading FCIDUMP data.
+2024-12-03 08:11:55,627 - INFO - data['NORB']: 34
+2024-12-03 08:11:55,627 - INFO - len(data['H1']): 34
+2024-12-03 08:11:55,627 - INFO - ao2mo.restore...
+2024-12-03 08:11:55,629 - INFO - done.
+2024-12-03 08:11:55,629 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 08:11:55,629 - INFO - done.
+2024-12-03 08:11:55,630 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 08:17:16,716 - INFO - done.
+2024-12-03 08:17:16,716 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 08:17:43,875 - INFO - done.
+2024-12-03 08:17:43,875 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 08:17:46,021 - INFO - done.
+2024-12-03 08:17:46,021 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 08:17:46,157 - INFO - done.
+2024-12-03 08:17:46,157 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 08:17:46,157 - INFO - done.
+2024-12-03 08:17:46,157 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 08:17:46,157 - INFO - done.
+2024-12-03 08:17:46,397 - INFO - Hamiltonian features calculation run time (seconds): 351.134477
+2024-12-03 08:17:46,397 - INFO - wrote df_eigs to file: df_eigs.7db0f859-073f-46af-9325-016a67229a4b.bin
+2024-12-03 08:17:46,397 - INFO - deleting file fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.
+2024-12-03 08:17:46,399 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 08:17:46,407 - INFO - this script has been running for 0.47 hours.
+2024-12-03 08:17:46,408 - INFO - task UUID: 3b49563d-948a-4ecb-84a0-d3c0c2c0d217...
+2024-12-03 08:17:46,408 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:17:46,408 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:17:46,408 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:17:46,410 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:17:46,411 - INFO - number of orbitals:  36
+2024-12-03 08:17:46,411 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:17:46,411 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:17:46,411 - INFO - moving on ...
+2024-12-03 08:17:46,411 - INFO - task UUID: 950da653-13ce-4cd7-95d8-5045ab03d4bc...
+2024-12-03 08:17:46,411 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:17:46,411 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:17:46,411 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:17:46,413 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:17:46,414 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:17:46,414 - INFO - number of supporting files: 1
+2024-12-03 08:17:46,414 - INFO - supporting data file UUID: a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.
+2024-12-03 08:17:46,414 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz.
+2024-12-03 08:17:46,414 - INFO - assuming fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz is an FCIDUMP file.
+2024-12-03 08:17:46,418 - INFO - number of entries in Hamiltonian_features.csv:  60
+2024-12-03 08:17:46,418 - INFO - instance_data_object_uuid a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae is already in the feature database.  Skipping it!
+2024-12-03 08:17:46,419 - INFO - task UUID: 13821f5c-78a6-485c-9006-a17a234cde9f...
+2024-12-03 08:17:46,419 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:17:46,419 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:17:46,419 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:17:46,420 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:17:46,421 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:17:46,421 - INFO - number of supporting files: 1
+2024-12-03 08:17:46,421 - INFO - supporting data file UUID: d9707874-28d5-48b6-824e-a2e6c8753437.
+2024-12-03 08:17:46,422 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz.
+2024-12-03 08:17:46,422 - INFO - assuming fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz is an FCIDUMP file.
+2024-12-03 08:17:46,426 - INFO - number of entries in Hamiltonian_features.csv:  60
+2024-12-03 08:17:46,426 - INFO - instance_data_object_uuid d9707874-28d5-48b6-824e-a2e6c8753437 is already in the feature database.  Skipping it!
+2024-12-03 08:17:46,426 - INFO - task UUID: 765594e5-44ac-41a2-89a7-f2ac03536379...
+2024-12-03 08:17:46,427 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:17:46,427 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:17:46,427 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:17:46,428 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:17:46,429 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:17:46,429 - INFO - number of supporting files: 1
+2024-12-03 08:17:46,429 - INFO - supporting data file UUID: 727ab190-e399-4bb6-a9b3-20ae57789bac.
+2024-12-03 08:17:46,429 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz.
+2024-12-03 08:17:46,429 - INFO - assuming fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz is an FCIDUMP file.
+2024-12-03 08:17:46,434 - INFO - number of entries in Hamiltonian_features.csv:  60
+2024-12-03 08:17:46,435 - INFO - did NOT find instance_data_object_uuid 727ab190-e399-4bb6-a9b3-20ae57789bac in database.
+2024-12-03 08:17:46,435 - INFO - Processing instance_data_object_uuid 727ab190-e399-4bb6-a9b3-20ae57789bac ...
+2024-12-03 08:17:46,435 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz...
+2024-12-03 08:17:46,481 - INFO - Connected (version 2.0, client 0)
+2024-12-03 08:17:47,153 - INFO - Authentication (publickey) successful!
+2024-12-03 08:17:47,177 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 08:17:47,307 - INFO - [chan 0] sftp session closed.
+2024-12-03 08:17:47,307 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 08:17:47,308 - INFO - decompressing file fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz...
+2024-12-03 08:17:47,355 - INFO - this script has been running for 0.47 hours.
+2024-12-03 08:17:47,355 - INFO - ===============================================
+2024-12-03 08:17:47,355 - INFO - calculating Hamiltonian features...
+2024-12-03 08:17:47,355 - INFO - reading data from fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac
+2024-12-03 08:17:47,717 - INFO - finished reading FCIDUMP data.
+2024-12-03 08:17:47,717 - INFO - data['NORB']: 34
+2024-12-03 08:17:47,717 - INFO - len(data['H1']): 34
+2024-12-03 08:17:47,717 - INFO - ao2mo.restore...
+2024-12-03 08:17:47,722 - INFO - done.
+2024-12-03 08:17:47,722 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 08:17:47,722 - INFO - done.
+2024-12-03 08:17:47,722 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 08:23:06,854 - INFO - done.
+2024-12-03 08:23:06,854 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 08:23:33,068 - INFO - done.
+2024-12-03 08:23:33,068 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 08:23:35,121 - INFO - done.
+2024-12-03 08:23:35,121 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 08:23:35,257 - INFO - done.
+2024-12-03 08:23:35,257 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 08:23:35,257 - INFO - done.
+2024-12-03 08:23:35,257 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 08:23:35,257 - INFO - done.
+2024-12-03 08:23:35,445 - INFO - Hamiltonian features calculation run time (seconds): 348.089972
+2024-12-03 08:23:35,446 - INFO - wrote df_eigs to file: df_eigs.727ab190-e399-4bb6-a9b3-20ae57789bac.bin
+2024-12-03 08:23:35,446 - INFO - deleting file fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.
+2024-12-03 08:23:35,447 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 08:23:35,451 - INFO - this script has been running for 0.57 hours.
+2024-12-03 08:23:35,451 - INFO - task UUID: 858b9683-fc6c-4ebe-8c33-27f0d848f24f...
+2024-12-03 08:23:35,452 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:23:35,452 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:23:35,452 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:23:35,453 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:23:35,454 - INFO - number of orbitals:  36
+2024-12-03 08:23:35,454 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:23:35,454 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:23:35,454 - INFO - moving on ...
+2024-12-03 08:23:35,454 - INFO - task UUID: 1a013e9f-7eab-4a1b-b486-1d9e2d99e754...
+2024-12-03 08:23:35,454 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:23:35,454 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:23:35,454 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:23:35,455 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:23:35,456 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:23:35,456 - INFO - number of supporting files: 1
+2024-12-03 08:23:35,456 - INFO - supporting data file UUID: 6bf3207c-664b-4ed3-8e74-82b42e277234.
+2024-12-03 08:23:35,456 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz.
+2024-12-03 08:23:35,456 - INFO - assuming fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz is an FCIDUMP file.
+2024-12-03 08:23:35,459 - INFO - number of entries in Hamiltonian_features.csv:  61
+2024-12-03 08:23:35,460 - INFO - instance_data_object_uuid 6bf3207c-664b-4ed3-8e74-82b42e277234 is already in the feature database.  Skipping it!
+2024-12-03 08:23:35,460 - INFO - task UUID: 001a0d11-165a-49c5-a334-643023029f40...
+2024-12-03 08:23:35,460 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:23:35,460 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:23:35,460 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:23:35,461 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:23:35,462 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:23:35,462 - INFO - number of supporting files: 1
+2024-12-03 08:23:35,462 - INFO - supporting data file UUID: fb3ecfad-6450-423e-aa58-d5cddab6f0f6.
+2024-12-03 08:23:35,462 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz.
+2024-12-03 08:23:35,462 - INFO - assuming fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz is an FCIDUMP file.
+2024-12-03 08:23:35,465 - INFO - number of entries in Hamiltonian_features.csv:  61
+2024-12-03 08:23:35,466 - INFO - instance_data_object_uuid fb3ecfad-6450-423e-aa58-d5cddab6f0f6 is already in the feature database.  Skipping it!
+2024-12-03 08:23:35,466 - INFO - task UUID: 1c9508e3-b9fe-44f1-ae58-c6339ef43f47...
+2024-12-03 08:23:35,466 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:23:35,466 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:23:35,466 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:23:35,467 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:23:35,468 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:23:35,468 - INFO - number of supporting files: 1
+2024-12-03 08:23:35,468 - INFO - supporting data file UUID: dc406285-bac1-4b99-afbf-06728b7d699b.
+2024-12-03 08:23:35,468 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz.
+2024-12-03 08:23:35,468 - INFO - assuming fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz is an FCIDUMP file.
+2024-12-03 08:23:35,471 - INFO - number of entries in Hamiltonian_features.csv:  61
+2024-12-03 08:23:35,471 - INFO - did NOT find instance_data_object_uuid dc406285-bac1-4b99-afbf-06728b7d699b in database.
+2024-12-03 08:23:35,471 - INFO - Processing instance_data_object_uuid dc406285-bac1-4b99-afbf-06728b7d699b ...
+2024-12-03 08:23:35,471 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz...
+2024-12-03 08:23:35,517 - INFO - Connected (version 2.0, client 0)
+2024-12-03 08:23:36,244 - INFO - Authentication (publickey) successful!
+2024-12-03 08:23:36,264 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 08:23:36,395 - INFO - [chan 0] sftp session closed.
+2024-12-03 08:23:36,395 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 08:23:36,395 - INFO - decompressing file fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz...
+2024-12-03 08:23:36,461 - INFO - this script has been running for 0.57 hours.
+2024-12-03 08:23:36,461 - INFO - ===============================================
+2024-12-03 08:23:36,461 - INFO - calculating Hamiltonian features...
+2024-12-03 08:23:36,462 - INFO - reading data from fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b
+2024-12-03 08:23:36,834 - INFO - finished reading FCIDUMP data.
+2024-12-03 08:23:36,834 - INFO - data['NORB']: 34
+2024-12-03 08:23:36,834 - INFO - len(data['H1']): 34
+2024-12-03 08:23:36,834 - INFO - ao2mo.restore...
+2024-12-03 08:23:36,839 - INFO - done.
+2024-12-03 08:23:36,839 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 08:23:36,839 - INFO - done.
+2024-12-03 08:23:36,839 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 08:28:52,490 - INFO - done.
+2024-12-03 08:28:52,490 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 08:29:19,221 - INFO - done.
+2024-12-03 08:29:19,221 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 08:29:21,458 - INFO - done.
+2024-12-03 08:29:21,458 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 08:29:21,600 - INFO - done.
+2024-12-03 08:29:21,601 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 08:29:21,601 - INFO - done.
+2024-12-03 08:29:21,601 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 08:29:21,601 - INFO - done.
+2024-12-03 08:29:21,846 - INFO - Hamiltonian features calculation run time (seconds): 345.384669
+2024-12-03 08:29:21,847 - INFO - wrote df_eigs to file: df_eigs.dc406285-bac1-4b99-afbf-06728b7d699b.bin
+2024-12-03 08:29:21,847 - INFO - deleting file fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.
+2024-12-03 08:29:21,848 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 08:29:21,855 - INFO - this script has been running for 0.67 hours.
+2024-12-03 08:29:21,855 - INFO - task UUID: 6713517a-ab65-4381-aae1-0839dcd6c1a0...
+2024-12-03 08:29:21,855 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:29:21,856 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:29:21,856 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:29:21,857 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:29:21,858 - INFO - number of orbitals:  36
+2024-12-03 08:29:21,858 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:29:21,858 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:29:21,858 - INFO - moving on ...
+2024-12-03 08:29:21,858 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
+2024-12-03 08:29:21,858 - INFO - problem_instance UUID: 7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13
+2024-12-03 08:29:21,858 - INFO - problem_instance short name: planted_solution_0005
+2024-12-03 08:29:21,858 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 08:29:21,859 - INFO - task UUID: a41a284c-7baa-438e-9323-532091c7a78f...
+2024-12-03 08:29:21,860 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:29:21,860 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:29:21,860 - INFO - number of supporting files: 1
+2024-12-03 08:29:21,860 - INFO - supporting data file UUID: 0ddeaaab-a6ef-436b-8189-290afa6408ea.
+2024-12-03 08:29:21,860 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz.
+2024-12-03 08:29:21,860 - INFO - assuming fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz is an FCIDUMP file.
+2024-12-03 08:29:21,863 - INFO - number of entries in Hamiltonian_features.csv:  62
+2024-12-03 08:29:21,864 - INFO - instance_data_object_uuid 0ddeaaab-a6ef-436b-8189-290afa6408ea is already in the feature database.  Skipping it!
+2024-12-03 08:29:21,864 - INFO - parsing ../problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json
+2024-12-03 08:29:21,864 - INFO - problem_instance UUID: 379781b8-5732-492e-9fca-6fad3fc3692a
+2024-12-03 08:29:21,864 - INFO - problem_instance short name: c_h3_cl_0
+2024-12-03 08:29:21,864 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 08:29:21,864 - INFO - task UUID: 0667179a-19eb-44b9-a544-dae8793fdc3f...
+2024-12-03 08:29:21,865 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:29:21,865 - INFO - number of orbitals:  47
+2024-12-03 08:29:21,865 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:29:21,865 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:29:21,865 - INFO - moving on ...
+2024-12-03 08:29:21,865 - INFO - task UUID: ae315bef-f3c6-4c84-93c5-0d8ab510ece3...
+2024-12-03 08:29:21,866 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:29:21,867 - INFO - number of orbitals:  106
+2024-12-03 08:29:21,867 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:29:21,867 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:29:21,867 - INFO - moving on ...
+2024-12-03 08:29:21,867 - INFO - parsing ../problem_instances/problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json
+2024-12-03 08:29:21,867 - INFO - problem_instance UUID: 0ca102a7-dad4-4d42-8c73-9acfa45378d7
+2024-12-03 08:29:21,867 - INFO - problem_instance short name: c2_h2_0
+2024-12-03 08:29:21,867 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 08:29:21,867 - INFO - task UUID: 2761e36e-f001-42af-8086-f507b5643ec8...
+2024-12-03 08:29:21,868 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:29:21,868 - INFO - number of orbitals:  38
+2024-12-03 08:29:21,868 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:29:21,868 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:29:21,868 - INFO - moving on ...
+2024-12-03 08:29:21,868 - INFO - task UUID: b1352b0c-aa96-4f58-a0e2-356d3c43c8a1...
+2024-12-03 08:29:21,869 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:29:21,869 - INFO - number of orbitals:  88
+2024-12-03 08:29:21,869 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:29:21,869 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:29:21,869 - INFO - moving on ...
+2024-12-03 08:29:21,869 - INFO - parsing ../problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json
+2024-12-03 08:29:21,869 - INFO - problem_instance UUID: b1c5ac4e-9b94-4e89-9557-da2026933172
+2024-12-03 08:29:21,869 - INFO - problem_instance short name: c2_h6_0
+2024-12-03 08:29:21,870 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 08:29:21,870 - INFO - task UUID: 15a25e30-cba9-4f63-80a6-ef95a8c79d41...
+2024-12-03 08:29:21,870 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:29:21,871 - INFO - number of orbitals:  58
+2024-12-03 08:29:21,871 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:29:21,871 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:29:21,871 - INFO - moving on ...
+2024-12-03 08:29:21,871 - INFO - parsing ../problem_instances/problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
+2024-12-03 08:29:21,871 - INFO - problem_instance UUID: 90d4e4fc-1216-4846-b45f-198c0530e29b
+2024-12-03 08:29:21,871 - INFO - problem_instance short name: mo2_n2
+2024-12-03 08:29:21,871 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 08:29:21,871 - INFO - task UUID: e3a07092-d1e5-4867-a4d7-d0258f9df6db...
+2024-12-03 08:29:21,871 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:29:21,871 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:29:21,871 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:29:21,872 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:29:21,873 - INFO - number of orbitals:  69
+2024-12-03 08:29:21,873 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:29:21,873 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:29:21,873 - INFO - moving on ...
+2024-12-03 08:29:21,873 - INFO - task UUID: 138733f0-08f5-4077-b848-813c8ec53c79...
+2024-12-03 08:29:21,873 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:29:21,873 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:29:21,873 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:29:21,874 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:29:21,875 - INFO - number of orbitals:  70
+2024-12-03 08:29:21,875 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:29:21,875 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:29:21,875 - INFO - moving on ...
+2024-12-03 08:29:21,875 - INFO - task UUID: 79b74ad4-afa8-458f-87a3-a5ec339056c6...
+2024-12-03 08:29:21,875 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:29:21,875 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:29:21,875 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:29:21,876 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:29:21,876 - INFO - number of orbitals:  69
+2024-12-03 08:29:21,876 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:29:21,876 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:29:21,876 - INFO - moving on ...
+2024-12-03 08:29:21,876 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
+2024-12-03 08:29:21,876 - INFO - problem_instance UUID: 3d3b9e8a-7842-4ca1-bd82-eddb9804972d
+2024-12-03 08:29:21,876 - INFO - problem_instance short name: planted_solution_0001
+2024-12-03 08:29:21,876 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 08:29:21,877 - INFO - task UUID: be3812d3-5975-4736-8a23-96d64e50e66a...
+2024-12-03 08:29:21,877 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:29:21,878 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:29:21,878 - INFO - number of supporting files: 1
+2024-12-03 08:29:21,878 - INFO - supporting data file UUID: 3add17d8-cb86-4ae5-8474-96d272269d80.
+2024-12-03 08:29:21,878 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz.
+2024-12-03 08:29:21,878 - INFO - assuming fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz is an FCIDUMP file.
+2024-12-03 08:29:21,881 - INFO - number of entries in Hamiltonian_features.csv:  62
+2024-12-03 08:29:21,881 - INFO - instance_data_object_uuid 3add17d8-cb86-4ae5-8474-96d272269d80 is already in the feature database.  Skipping it!
+2024-12-03 08:29:21,881 - INFO - parsing ../problem_instances/problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json
+2024-12-03 08:29:21,881 - INFO - problem_instance UUID: 0c1dfb55-f021-409a-80b1-79c8c2908095
+2024-12-03 08:29:21,881 - INFO - problem_instance short name: si2_h6_0
+2024-12-03 08:29:21,881 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 08:29:21,881 - INFO - task UUID: 109f95c5-8561-458c-8f41-72be596b87e6...
+2024-12-03 08:29:21,882 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:29:21,883 - INFO - number of orbitals:  66
+2024-12-03 08:29:21,883 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:29:21,883 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:29:21,883 - INFO - moving on ...
+2024-12-03 08:29:21,883 - INFO - parsing ../problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json
+2024-12-03 08:29:21,883 - INFO - problem_instance UUID: 3987b2dd-25bc-44e2-b516-dbc3f670a9c3
+2024-12-03 08:29:21,883 - INFO - problem_instance short name: c_o2_0
+2024-12-03 08:29:21,883 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 08:29:21,883 - INFO - task UUID: 615c9d78-2b84-4c7b-ab6b-ba05b188f50a...
+2024-12-03 08:29:21,884 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:29:21,884 - INFO - number of orbitals:  42
+2024-12-03 08:29:21,884 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:29:21,884 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:29:21,884 - INFO - moving on ...
+2024-12-03 08:29:21,884 - INFO - task UUID: a091c1a1-bde2-4a83-bf58-5010f7a8e1d4...
+2024-12-03 08:29:21,885 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:29:21,885 - INFO - number of orbitals:  90
+2024-12-03 08:29:21,885 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:29:21,885 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:29:21,885 - INFO - moving on ...
+2024-12-03 08:29:21,885 - INFO - parsing ../problem_instances/problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json
+2024-12-03 08:29:21,886 - INFO - problem_instance UUID: 9823b0dd-87b6-4793-9741-e8cbcf2b50c0
+2024-12-03 08:29:21,886 - INFO - problem_instance short name: Ti_1
+2024-12-03 08:29:21,886 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 08:29:21,886 - INFO - task UUID: 2cd76a23-0514-458a-b588-94e2d10564d3...
+2024-12-03 08:29:21,887 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:29:21,887 - INFO - number of orbitals:  54
+2024-12-03 08:29:21,887 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:29:21,887 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:29:21,887 - INFO - moving on ...
+2024-12-03 08:29:21,887 - INFO - task UUID: c7049602-5460-4277-8148-d9c66012f8f0...
+2024-12-03 08:29:21,888 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:29:21,888 - INFO - number of orbitals:  88
+2024-12-03 08:29:21,888 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:29:21,888 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:29:21,888 - INFO - moving on ...
+2024-12-03 08:29:21,888 - INFO - parsing ../problem_instances/problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json
+2024-12-03 08:29:21,888 - INFO - problem_instance UUID: 3301a356-21a9-472b-8021-f02f4d2c9eec
+2024-12-03 08:29:21,888 - INFO - problem_instance short name: li2_0
+2024-12-03 08:29:21,888 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 08:29:21,889 - INFO - task UUID: e7d3b8bd-ff6c-44f6-8a9e-b9b75396cee0...
+2024-12-03 08:29:21,889 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:29:21,890 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:29:21,890 - INFO - number of supporting files: 2
+2024-12-03 08:29:21,890 - INFO - supporting data file UUID: 243670ee-2d2e-4d90-abc1-16938a04a80b.
+2024-12-03 08:29:21,890 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz.
+2024-12-03 08:29:21,890 - INFO - assuming fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz is an FCIDUMP file.
+2024-12-03 08:29:21,893 - INFO - number of entries in Hamiltonian_features.csv:  62
+2024-12-03 08:29:21,893 - INFO - instance_data_object_uuid 243670ee-2d2e-4d90-abc1-16938a04a80b is already in the feature database.  Skipping it!
+2024-12-03 08:29:21,893 - INFO - supporting data file UUID: 948cb44e-e229-4be7-ba48-8ee73e042a6a.
+2024-12-03 08:29:21,893 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk.
+2024-12-03 08:29:21,893 - INFO - assuming li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 08:29:21,893 - INFO - task UUID: aaa24a30-ade6-44a6-b6aa-51bf54c31eef...
+2024-12-03 08:29:21,894 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:29:21,894 - INFO - number of orbitals:  110
+2024-12-03 08:29:21,894 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:29:21,894 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:29:21,894 - INFO - moving on ...
+2024-12-03 08:29:21,895 - INFO - task UUID: 410cd417-988a-4f7f-99ad-93dda7eacdcb...
+2024-12-03 08:29:21,895 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:29:21,896 - INFO - number of orbitals:  60
+2024-12-03 08:29:21,896 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:29:21,896 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:29:21,896 - INFO - moving on ...
+2024-12-03 08:29:21,896 - INFO - parsing ../problem_instances/problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json
+2024-12-03 08:29:21,896 - INFO - problem_instance UUID: 162f41da-af43-427c-a8bc-ae9fa97ace95
+2024-12-03 08:29:21,896 - INFO - problem_instance short name: O_0
+2024-12-03 08:29:21,896 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 08:29:21,896 - INFO - task UUID: 402d5237-16a3-4eb8-8bd4-5dcf2cb14c36...
+2024-12-03 08:29:21,897 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:29:21,897 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:29:21,897 - INFO - number of supporting files: 2
+2024-12-03 08:29:21,897 - INFO - supporting data file UUID: c3e26bde-f8e2-4e34-a833-9176dc6c5d58.
+2024-12-03 08:29:21,897 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz.
+2024-12-03 08:29:21,897 - INFO - assuming fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz is an FCIDUMP file.
+2024-12-03 08:29:21,901 - INFO - number of entries in Hamiltonian_features.csv:  62
+2024-12-03 08:29:21,901 - INFO - instance_data_object_uuid c3e26bde-f8e2-4e34-a833-9176dc6c5d58 is already in the feature database.  Skipping it!
+2024-12-03 08:29:21,901 - INFO - supporting data file UUID: ea4019d6-415e-4efd-8627-d973327ce19e.
+2024-12-03 08:29:21,901 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk.
+2024-12-03 08:29:21,901 - INFO - assuming O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 08:29:21,901 - INFO - task UUID: b4e88a1e-f05f-4ff7-bd91-b24a5073c6ca...
+2024-12-03 08:29:21,902 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:29:21,902 - INFO - number of orbitals:  79
+2024-12-03 08:29:21,902 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:29:21,902 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:29:21,902 - INFO - moving on ...
+2024-12-03 08:29:21,902 - INFO - task UUID: 85a3a8d6-f2c7-458c-bbc3-25fd76d9afc0...
+2024-12-03 08:29:21,903 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:29:21,903 - INFO - number of orbitals:  45
+2024-12-03 08:29:21,904 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:29:21,904 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:29:21,904 - INFO - moving on ...
+2024-12-03 08:29:21,904 - INFO - parsing ../problem_instances/problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json
+2024-12-03 08:29:21,904 - INFO - problem_instance UUID: 0b91f99e-8de5-415d-a78e-f80e45d621ca
+2024-12-03 08:29:21,904 - INFO - problem_instance short name: TiO_0
+2024-12-03 08:29:21,904 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 08:29:21,904 - INFO - task UUID: 84aa9e2d-18e6-4689-9274-28e89ef44080...
+2024-12-03 08:29:21,905 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:29:21,905 - INFO - number of orbitals:  76
+2024-12-03 08:29:21,905 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:29:21,905 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:29:21,905 - INFO - moving on ...
+2024-12-03 08:29:21,905 - INFO - parsing ../problem_instances/problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json
+2024-12-03 08:29:21,905 - INFO - problem_instance UUID: d712afaf-6ec4-42d9-b5fd-1edee3ec1046
+2024-12-03 08:29:21,905 - INFO - problem_instance short name: O_1
+2024-12-03 08:29:21,905 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 08:29:21,905 - INFO - task UUID: 752966e5-7de7-4506-82ae-6b22cd54b1c1...
+2024-12-03 08:29:21,906 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:29:21,906 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:29:21,906 - INFO - number of supporting files: 2
+2024-12-03 08:29:21,906 - INFO - supporting data file UUID: 0767fb16-25bd-4f1c-b134-6b536191b36e.
+2024-12-03 08:29:21,906 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz.
+2024-12-03 08:29:21,906 - INFO - assuming fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz is an FCIDUMP file.
+2024-12-03 08:29:21,909 - INFO - number of entries in Hamiltonian_features.csv:  62
+2024-12-03 08:29:21,910 - INFO - instance_data_object_uuid 0767fb16-25bd-4f1c-b134-6b536191b36e is already in the feature database.  Skipping it!
+2024-12-03 08:29:21,910 - INFO - supporting data file UUID: db942588-339b-4fb6-a293-f853ebb812d7.
+2024-12-03 08:29:21,910 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk.
+2024-12-03 08:29:21,910 - INFO - assuming O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 08:29:21,910 - INFO - task UUID: 64122cc6-e1bb-4c11-8d00-2189d27194f1...
+2024-12-03 08:29:21,911 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:29:21,911 - INFO - number of orbitals:  79
+2024-12-03 08:29:21,911 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:29:21,911 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:29:21,911 - INFO - moving on ...
+2024-12-03 08:29:21,911 - INFO - task UUID: f9bdbb3b-91b6-43f3-93ca-bef1e10d3835...
+2024-12-03 08:29:21,912 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:29:21,912 - INFO - number of orbitals:  45
+2024-12-03 08:29:21,912 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:29:21,912 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:29:21,912 - INFO - moving on ...
+2024-12-03 08:29:21,912 - INFO - parsing ../problem_instances/problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json
+2024-12-03 08:29:21,912 - INFO - problem_instance UUID: 67f72316-2262-44fb-8c0a-e159e1cd0cf0
+2024-12-03 08:29:21,912 - INFO - problem_instance short name: Sc_0
+2024-12-03 08:29:21,912 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 08:29:21,912 - INFO - task UUID: fb87d637-aaab-4e8f-8898-4ecca8bd0fe0...
+2024-12-03 08:29:21,913 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:29:21,914 - INFO - number of orbitals:  54
+2024-12-03 08:29:21,914 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:29:21,914 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:29:21,914 - INFO - moving on ...
+2024-12-03 08:29:21,914 - INFO - task UUID: 96c6a0d7-8a1e-4189-a934-833b80ade346...
+2024-12-03 08:29:21,915 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:29:21,915 - INFO - number of orbitals:  135
+2024-12-03 08:29:21,915 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:29:21,915 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:29:21,915 - INFO - moving on ...
+2024-12-03 08:29:21,915 - INFO - task UUID: dc1da839-0ccc-434c-bf9c-a3874ffc3b1c...
+2024-12-03 08:29:21,916 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:29:21,916 - INFO - number of orbitals:  88
+2024-12-03 08:29:21,916 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:29:21,916 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:29:21,916 - INFO - moving on ...
+2024-12-03 08:29:21,916 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
+2024-12-03 08:29:21,916 - INFO - problem_instance UUID: 766ba2da-e72a-4e03-a739-f97269026fc4
+2024-12-03 08:29:21,916 - INFO - problem_instance short name: planted_solution_0011
+2024-12-03 08:29:21,916 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 08:29:21,916 - INFO - task UUID: 0021e256-8e13-42db-839d-e9155e8af82c...
+2024-12-03 08:29:21,917 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:29:21,917 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:29:21,917 - INFO - number of supporting files: 1
+2024-12-03 08:29:21,918 - INFO - supporting data file UUID: befcf6f0-cfcb-49b7-b661-de48ad8a44c8.
+2024-12-03 08:29:21,918 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz.
+2024-12-03 08:29:21,918 - INFO - assuming fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz is an FCIDUMP file.
+2024-12-03 08:29:21,921 - INFO - number of entries in Hamiltonian_features.csv:  62
+2024-12-03 08:29:21,921 - INFO - did NOT find instance_data_object_uuid befcf6f0-cfcb-49b7-b661-de48ad8a44c8 in database.
+2024-12-03 08:29:21,921 - INFO - Processing instance_data_object_uuid befcf6f0-cfcb-49b7-b661-de48ad8a44c8 ...
+2024-12-03 08:29:21,922 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz...
+2024-12-03 08:29:21,966 - INFO - Connected (version 2.0, client 0)
+2024-12-03 08:29:22,502 - INFO - Authentication (publickey) successful!
+2024-12-03 08:29:22,666 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 08:29:22,769 - INFO - [chan 0] sftp session closed.
+2024-12-03 08:29:22,770 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 08:29:22,770 - INFO - decompressing file fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz...
+2024-12-03 08:29:22,801 - INFO - this script has been running for 0.67 hours.
+2024-12-03 08:29:22,801 - INFO - ===============================================
+2024-12-03 08:29:22,801 - INFO - calculating Hamiltonian features...
+2024-12-03 08:29:22,801 - INFO - reading data from fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8
+2024-12-03 08:29:23,026 - INFO - finished reading FCIDUMP data.
+2024-12-03 08:29:23,026 - INFO - data['NORB']: 31
+2024-12-03 08:29:23,026 - INFO - len(data['H1']): 31
+2024-12-03 08:29:23,026 - INFO - ao2mo.restore...
+2024-12-03 08:29:23,027 - INFO - done.
+2024-12-03 08:29:23,028 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 08:29:23,028 - INFO - done.
+2024-12-03 08:29:23,028 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 08:33:05,669 - INFO - done.
+2024-12-03 08:33:05,670 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 08:33:23,621 - INFO - done.
+2024-12-03 08:33:23,621 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 08:33:25,020 - INFO - done.
+2024-12-03 08:33:25,020 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 08:33:25,112 - INFO - done.
+2024-12-03 08:33:25,113 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 08:33:25,113 - INFO - done.
+2024-12-03 08:33:25,113 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 08:33:25,113 - INFO - done.
+2024-12-03 08:33:25,253 - INFO - Hamiltonian features calculation run time (seconds): 242.451277
+2024-12-03 08:33:25,253 - INFO - wrote df_eigs to file: df_eigs.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.bin
+2024-12-03 08:33:25,254 - INFO - deleting file fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.
+2024-12-03 08:33:25,255 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 08:33:25,258 - INFO - this script has been running for 0.73 hours.
+2024-12-03 08:33:25,258 - INFO - parsing ../problem_instances/problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json
+2024-12-03 08:33:25,258 - INFO - problem_instance UUID: f1a6b508-75e8-4afb-9c81-fc61af11b523
+2024-12-03 08:33:25,258 - INFO - problem_instance short name: n2_h4_0
+2024-12-03 08:33:25,258 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 08:33:25,258 - INFO - task UUID: 828c931b-4d5a-486e-ba26-abb293c1ccef...
+2024-12-03 08:33:25,260 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:33:25,260 - INFO - number of orbitals:  48
+2024-12-03 08:33:25,261 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:33:25,261 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:33:25,261 - INFO - moving on ...
+2024-12-03 08:33:25,261 - INFO - parsing ../problem_instances/problem_instance.ozone.9560107e-f1ad-4480-aa51-ef03edda6e19.json
+2024-12-03 08:33:25,261 - INFO - problem_instance UUID: 9560107e-f1ad-4480-aa51-ef03edda6e19
+2024-12-03 08:33:25,262 - INFO - problem_instance short name: ozone
+2024-12-03 08:33:25,262 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-03 08:33:25,262 - INFO - task UUID: 881f5275-83eb-470c-80fe-eebb7ced30e9...
+2024-12-03 08:33:25,262 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:33:25,262 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:33:25,262 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:33:25,264 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:33:25,265 - INFO - number of orbitals:  42
+2024-12-03 08:33:25,265 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:33:25,265 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:33:25,265 - INFO - moving on ...
+2024-12-03 08:33:25,265 - INFO - task UUID: e0de65ed-e45e-46e0-a57b-c6ad4efbdafe...
+2024-12-03 08:33:25,265 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:33:25,266 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:33:25,266 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:33:25,267 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:33:25,268 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:33:25,268 - INFO - number of supporting files: 1
+2024-12-03 08:33:25,268 - INFO - supporting data file UUID: 598f7475-c056-4a46-8d20-5159c73e5d02.
+2024-12-03 08:33:25,268 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz.
+2024-12-03 08:33:25,269 - INFO - assuming FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz is an FCIDUMP file.
+2024-12-03 08:33:25,276 - INFO - number of entries in Hamiltonian_features.csv:  63
+2024-12-03 08:33:25,276 - INFO - instance_data_object_uuid 598f7475-c056-4a46-8d20-5159c73e5d02 is already in the feature database.  Skipping it!
+2024-12-03 08:33:25,276 - INFO - task UUID: 6918e02b-1e04-40bf-a800-1c9ed100d261...
+2024-12-03 08:33:25,276 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:33:25,277 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:33:25,277 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:33:25,278 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:33:25,279 - INFO - number of orbitals:  90
+2024-12-03 08:33:25,279 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:33:25,280 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:33:25,280 - INFO - moving on ...
+2024-12-03 08:33:25,280 - INFO - task UUID: a2ad41b8-37bb-44e1-be3e-df1052952e9c...
+2024-12-03 08:33:25,280 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:33:25,280 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:33:25,280 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:33:25,282 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:33:25,283 - INFO - number of orbitals:  42
+2024-12-03 08:33:25,283 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:33:25,283 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:33:25,284 - INFO - moving on ...
+2024-12-03 08:33:25,284 - INFO - task UUID: b4968ccd-6711-4173-8f80-f16094b3e0cd...
+2024-12-03 08:33:25,284 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:33:25,284 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:33:25,284 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:33:25,285 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:33:25,286 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:33:25,286 - INFO - number of supporting files: 1
+2024-12-03 08:33:25,287 - INFO - supporting data file UUID: 93698b08-3188-4961-b551-50ac2c1e62b3.
+2024-12-03 08:33:25,287 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz.
+2024-12-03 08:33:25,287 - INFO - assuming FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz is an FCIDUMP file.
+2024-12-03 08:33:25,291 - INFO - number of entries in Hamiltonian_features.csv:  63
+2024-12-03 08:33:25,291 - INFO - instance_data_object_uuid 93698b08-3188-4961-b551-50ac2c1e62b3 is already in the feature database.  Skipping it!
+2024-12-03 08:33:25,292 - INFO - task UUID: ee2925f1-a302-4c21-b33c-5cb30b10270f...
+2024-12-03 08:33:25,292 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:33:25,292 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:33:25,292 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:33:25,293 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:33:25,294 - INFO - number of orbitals:  90
+2024-12-03 08:33:25,294 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:33:25,295 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:33:25,295 - INFO - moving on ...
+2024-12-03 08:33:25,295 - INFO - parsing ../problem_instances/problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json
+2024-12-03 08:33:25,295 - INFO - problem_instance UUID: 886ad5bf-d487-48c8-b08c-c9f82b84ed5d
+2024-12-03 08:33:25,295 - INFO - problem_instance short name: CuO_0
+2024-12-03 08:33:25,296 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 08:33:25,296 - INFO - task UUID: 37e1f17b-384d-423d-860b-c75b9dcff951...
+2024-12-03 08:33:25,297 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:33:25,297 - INFO - number of orbitals:  76
+2024-12-03 08:33:25,298 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:33:25,298 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:33:25,298 - INFO - moving on ...
+2024-12-03 08:33:25,298 - INFO - parsing ../problem_instances/problem_instance.benzene.f377cc27-366a-45af-b45a-c8478e4b6199.json
+2024-12-03 08:33:25,298 - INFO - problem_instance UUID: f377cc27-366a-45af-b45a-c8478e4b6199
+2024-12-03 08:33:25,298 - INFO - problem_instance short name: benzene
+2024-12-03 08:33:25,299 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 08:33:25,299 - INFO - task UUID: b86457a4-abf4-43c9-9c08-2397e95b7c0f...
+2024-12-03 08:33:25,299 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:33:25,299 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:33:25,299 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:33:25,302 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:33:25,303 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:33:25,303 - INFO - number of supporting files: 1
+2024-12-03 08:33:25,303 - INFO - supporting data file UUID: 4c655f65-1899-469c-975a-a3caec750697.
+2024-12-03 08:33:25,303 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz.
+2024-12-03 08:33:25,303 - INFO - assuming FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz is an FCIDUMP file.
+2024-12-03 08:33:25,307 - INFO - number of entries in Hamiltonian_features.csv:  63
+2024-12-03 08:33:25,308 - INFO - instance_data_object_uuid 4c655f65-1899-469c-975a-a3caec750697 is already in the feature database.  Skipping it!
+2024-12-03 08:33:25,308 - INFO - task UUID: 7148b36a-0571-4a41-9239-19a97339f68a...
+2024-12-03 08:33:25,308 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:33:25,308 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:33:25,308 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:33:25,310 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:33:25,310 - INFO - number of orbitals:  108
+2024-12-03 08:33:25,310 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:33:25,311 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:33:25,311 - INFO - moving on ...
+2024-12-03 08:33:25,311 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
+2024-12-03 08:33:25,311 - INFO - problem_instance UUID: 42958a3e-8b35-4992-acd8-6711848066c1
+2024-12-03 08:33:25,311 - INFO - problem_instance short name: planted_solution_0006
+2024-12-03 08:33:25,311 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 08:33:25,311 - INFO - task UUID: d28f02ba-d43f-4df9-a01a-f1e8ac326e08...
+2024-12-03 08:33:25,313 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:33:25,313 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:33:25,313 - INFO - number of supporting files: 1
+2024-12-03 08:33:25,314 - INFO - supporting data file UUID: a4b9a6bd-4479-44b2-b172-642f74396781.
+2024-12-03 08:33:25,314 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz.
+2024-12-03 08:33:25,314 - INFO - assuming fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz is an FCIDUMP file.
+2024-12-03 08:33:25,318 - INFO - number of entries in Hamiltonian_features.csv:  63
+2024-12-03 08:33:25,318 - INFO - instance_data_object_uuid a4b9a6bd-4479-44b2-b172-642f74396781 is already in the feature database.  Skipping it!
+2024-12-03 08:33:25,318 - INFO - parsing ../problem_instances/problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json
+2024-12-03 08:33:25,318 - INFO - problem_instance UUID: 127cfea5-8a7d-45a0-9012-949816a0b8d9
+2024-12-03 08:33:25,319 - INFO - problem_instance short name: n_h3_0
+2024-12-03 08:33:25,319 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 08:33:25,319 - INFO - task UUID: 77c3a92c-066c-4043-a4a1-5e8324014d0b...
+2024-12-03 08:33:25,320 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:33:25,320 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:33:25,321 - INFO - number of supporting files: 2
+2024-12-03 08:33:25,321 - INFO - supporting data file UUID: 9820e181-088a-4b00-8a14-8cafb952ccdd.
+2024-12-03 08:33:25,321 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz.
+2024-12-03 08:33:25,321 - INFO - assuming fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz is an FCIDUMP file.
+2024-12-03 08:33:25,325 - INFO - number of entries in Hamiltonian_features.csv:  63
+2024-12-03 08:33:25,325 - INFO - instance_data_object_uuid 9820e181-088a-4b00-8a14-8cafb952ccdd is already in the feature database.  Skipping it!
+2024-12-03 08:33:25,325 - INFO - supporting data file UUID: e3cda046-ae0d-47d9-b012-7f1e5f632f71.
+2024-12-03 08:33:25,325 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk.
+2024-12-03 08:33:25,326 - INFO - assuming n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 08:33:25,326 - INFO - task UUID: 1094e868-f84e-403b-9b54-50802b1cdb60...
+2024-12-03 08:33:25,327 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:33:25,327 - INFO - number of orbitals:  72
+2024-12-03 08:33:25,327 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:33:25,327 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:33:25,328 - INFO - moving on ...
+2024-12-03 08:33:25,328 - INFO - parsing ../problem_instances/problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json
+2024-12-03 08:33:25,328 - INFO - problem_instance UUID: 6d355019-13aa-41fc-a530-31d5f968ba22
+2024-12-03 08:33:25,328 - INFO - problem_instance short name: li_h_0
+2024-12-03 08:33:25,328 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 08:33:25,328 - INFO - task UUID: 92917287-d937-410c-bb70-c1f34224fab7...
+2024-12-03 08:33:25,329 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:33:25,330 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:33:25,330 - INFO - number of supporting files: 2
+2024-12-03 08:33:25,330 - INFO - supporting data file UUID: 9c6f0876-5690-4391-a98c-0347d111257e.
+2024-12-03 08:33:25,330 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz.
+2024-12-03 08:33:25,330 - INFO - assuming fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz is an FCIDUMP file.
+2024-12-03 08:33:25,334 - INFO - number of entries in Hamiltonian_features.csv:  63
+2024-12-03 08:33:25,335 - INFO - instance_data_object_uuid 9c6f0876-5690-4391-a98c-0347d111257e is already in the feature database.  Skipping it!
+2024-12-03 08:33:25,335 - INFO - supporting data file UUID: 0be93350-ebd5-4fd0-bbbe-029a7cc7681b.
+2024-12-03 08:33:25,335 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk.
+2024-12-03 08:33:25,335 - INFO - assuming li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 08:33:25,335 - INFO - task UUID: 13b4bdcc-1cef-419a-92b1-156febff71d4...
+2024-12-03 08:33:25,336 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:33:25,337 - INFO - number of orbitals:  85
+2024-12-03 08:33:25,337 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:33:25,337 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:33:25,337 - INFO - moving on ...
+2024-12-03 08:33:25,337 - INFO - task UUID: d15db194-aa2d-4de9-8f86-fcffeb82f38b...
+2024-12-03 08:33:25,338 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:33:25,339 - INFO - number of orbitals:  44
+2024-12-03 08:33:25,339 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:33:25,339 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:33:25,339 - INFO - moving on ...
+2024-12-03 08:33:25,339 - INFO - parsing ../problem_instances/problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
+2024-12-03 08:33:25,340 - INFO - problem_instance UUID: 7213642b-5f16-48be-d5e5-2bc42ebb8526
+2024-12-03 08:33:25,340 - INFO - problem_instance short name: ru_mono
+2024-12-03 08:33:25,340 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-03 08:33:25,340 - INFO - task UUID: 5509795a-90ce-45d6-b03d-db956a5da5b2...
+2024-12-03 08:33:25,340 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:33:25,340 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:33:25,340 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:33:25,341 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:33:25,342 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:33:25,342 - INFO - number of supporting files: 1
+2024-12-03 08:33:25,342 - INFO - supporting data file UUID: cb60079d-5a30-4e3a-89d5-dbe95822df5e.
+2024-12-03 08:33:25,343 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz.
+2024-12-03 08:33:25,343 - INFO - assuming fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz is an FCIDUMP file.
+2024-12-03 08:33:25,347 - INFO - number of entries in Hamiltonian_features.csv:  63
+2024-12-03 08:33:25,347 - INFO - instance_data_object_uuid cb60079d-5a30-4e3a-89d5-dbe95822df5e is already in the feature database.  Skipping it!
+2024-12-03 08:33:25,347 - INFO - task UUID: bc3520b5-bf25-4a43-892c-8d7e9a690fe2...
+2024-12-03 08:33:25,347 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:33:25,347 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:33:25,348 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:33:25,349 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:33:25,350 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:33:25,350 - INFO - number of supporting files: 1
+2024-12-03 08:33:25,350 - INFO - supporting data file UUID: 4811297e-a8df-4150-9d4d-376fd0c6e9cd.
+2024-12-03 08:33:25,350 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz.
+2024-12-03 08:33:25,350 - INFO - assuming fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz is an FCIDUMP file.
+2024-12-03 08:33:25,363 - INFO - number of entries in Hamiltonian_features.csv:  63
+2024-12-03 08:33:25,364 - INFO - did NOT find instance_data_object_uuid 4811297e-a8df-4150-9d4d-376fd0c6e9cd in database.
+2024-12-03 08:33:25,364 - INFO - Processing instance_data_object_uuid 4811297e-a8df-4150-9d4d-376fd0c6e9cd ...
+2024-12-03 08:33:25,364 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz...
+2024-12-03 08:33:25,411 - INFO - Connected (version 2.0, client 0)
+2024-12-03 08:33:25,931 - INFO - Authentication (publickey) successful!
+2024-12-03 08:33:26,111 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 08:33:26,223 - INFO - [chan 0] sftp session closed.
+2024-12-03 08:33:26,224 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 08:33:26,224 - INFO - decompressing file fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz...
+2024-12-03 08:33:26,273 - INFO - this script has been running for 0.73 hours.
+2024-12-03 08:33:26,273 - INFO - ===============================================
+2024-12-03 08:33:26,273 - INFO - calculating Hamiltonian features...
+2024-12-03 08:33:26,273 - INFO - reading data from fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd
+2024-12-03 08:33:26,674 - INFO - finished reading FCIDUMP data.
+2024-12-03 08:33:26,674 - INFO - data['NORB']: 34
+2024-12-03 08:33:26,674 - INFO - len(data['H1']): 34
+2024-12-03 08:33:26,674 - INFO - ao2mo.restore...
+2024-12-03 08:33:26,676 - INFO - done.
+2024-12-03 08:33:26,676 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 08:33:26,676 - INFO - done.
+2024-12-03 08:33:26,676 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 08:38:43,323 - INFO - done.
+2024-12-03 08:38:43,323 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 08:39:09,234 - INFO - done.
+2024-12-03 08:39:09,234 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 08:39:11,423 - INFO - done.
+2024-12-03 08:39:11,423 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 08:39:11,620 - INFO - done.
+2024-12-03 08:39:11,620 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 08:39:11,620 - INFO - done.
+2024-12-03 08:39:11,621 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 08:39:11,621 - INFO - done.
+2024-12-03 08:39:11,819 - INFO - Hamiltonian features calculation run time (seconds): 345.546412
+2024-12-03 08:39:11,820 - INFO - wrote df_eigs to file: df_eigs.4811297e-a8df-4150-9d4d-376fd0c6e9cd.bin
+2024-12-03 08:39:11,820 - INFO - deleting file fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.
+2024-12-03 08:39:11,821 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 08:39:11,827 - INFO - this script has been running for 0.83 hours.
+2024-12-03 08:39:11,828 - INFO - task UUID: d937e005-3688-4138-9465-426798087395...
+2024-12-03 08:39:11,828 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:39:11,828 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:39:11,828 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:39:11,829 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:39:11,830 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:39:11,830 - INFO - number of supporting files: 1
+2024-12-03 08:39:11,831 - INFO - supporting data file UUID: 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.
+2024-12-03 08:39:11,831 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz.
+2024-12-03 08:39:11,831 - INFO - assuming fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz is an FCIDUMP file.
+2024-12-03 08:39:11,835 - INFO - number of entries in Hamiltonian_features.csv:  64
+2024-12-03 08:39:11,836 - INFO - instance_data_object_uuid 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b is already in the feature database.  Skipping it!
+2024-12-03 08:39:11,836 - INFO - task UUID: ace55695-1ca9-4153-8fd4-55ed6658cf8c...
+2024-12-03 08:39:11,836 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:39:11,836 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:39:11,837 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:39:11,838 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:39:11,839 - INFO - number of orbitals:  36
+2024-12-03 08:39:11,839 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:39:11,839 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:39:11,839 - INFO - moving on ...
+2024-12-03 08:39:11,839 - INFO - task UUID: dab492c3-27fe-4ac3-8c98-de2563caf66c...
+2024-12-03 08:39:11,839 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:39:11,840 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:39:11,840 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:39:11,841 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:39:11,842 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:39:11,842 - INFO - number of supporting files: 1
+2024-12-03 08:39:11,842 - INFO - supporting data file UUID: 51f7d629-9a0e-4688-8562-59a5f0c0a404.
+2024-12-03 08:39:11,842 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz.
+2024-12-03 08:39:11,842 - INFO - assuming fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz is an FCIDUMP file.
+2024-12-03 08:39:11,846 - INFO - number of entries in Hamiltonian_features.csv:  64
+2024-12-03 08:39:11,846 - INFO - instance_data_object_uuid 51f7d629-9a0e-4688-8562-59a5f0c0a404 is already in the feature database.  Skipping it!
+2024-12-03 08:39:11,847 - INFO - task UUID: a475af8e-cb0b-4533-906d-a6b8eda313e7...
+2024-12-03 08:39:11,847 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:39:11,847 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:39:11,847 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:39:11,848 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:39:11,849 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:39:11,849 - INFO - number of supporting files: 1
+2024-12-03 08:39:11,849 - INFO - supporting data file UUID: 7be1766a-b3f7-4779-9a69-f4358645831b.
+2024-12-03 08:39:11,850 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz.
+2024-12-03 08:39:11,850 - INFO - assuming fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz is an FCIDUMP file.
+2024-12-03 08:39:11,853 - INFO - number of entries in Hamiltonian_features.csv:  64
+2024-12-03 08:39:11,854 - INFO - did NOT find instance_data_object_uuid 7be1766a-b3f7-4779-9a69-f4358645831b in database.
+2024-12-03 08:39:11,854 - INFO - Processing instance_data_object_uuid 7be1766a-b3f7-4779-9a69-f4358645831b ...
+2024-12-03 08:39:11,854 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz...
+2024-12-03 08:39:11,898 - INFO - Connected (version 2.0, client 0)
+2024-12-03 08:39:12,462 - INFO - Authentication (publickey) successful!
+2024-12-03 08:39:12,489 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 08:39:12,620 - INFO - [chan 0] sftp session closed.
+2024-12-03 08:39:12,620 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 08:39:12,620 - INFO - decompressing file fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz...
+2024-12-03 08:39:12,685 - INFO - this script has been running for 0.83 hours.
+2024-12-03 08:39:12,685 - INFO - ===============================================
+2024-12-03 08:39:12,685 - INFO - calculating Hamiltonian features...
+2024-12-03 08:39:12,685 - INFO - reading data from fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b
+2024-12-03 08:39:13,069 - INFO - finished reading FCIDUMP data.
+2024-12-03 08:39:13,069 - INFO - data['NORB']: 34
+2024-12-03 08:39:13,069 - INFO - len(data['H1']): 34
+2024-12-03 08:39:13,069 - INFO - ao2mo.restore...
+2024-12-03 08:39:13,071 - INFO - done.
+2024-12-03 08:39:13,071 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 08:39:13,071 - INFO - done.
+2024-12-03 08:39:13,071 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 08:44:25,819 - INFO - done.
+2024-12-03 08:44:25,819 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 08:44:49,431 - INFO - done.
+2024-12-03 08:44:49,432 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 08:44:51,328 - INFO - done.
+2024-12-03 08:44:51,329 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 08:44:51,472 - INFO - done.
+2024-12-03 08:44:51,473 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 08:44:51,473 - INFO - done.
+2024-12-03 08:44:51,473 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 08:44:51,473 - INFO - done.
+2024-12-03 08:44:51,664 - INFO - Hamiltonian features calculation run time (seconds): 338.979153
+2024-12-03 08:44:51,665 - INFO - wrote df_eigs to file: df_eigs.7be1766a-b3f7-4779-9a69-f4358645831b.bin
+2024-12-03 08:44:51,665 - INFO - deleting file fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.
+2024-12-03 08:44:51,666 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 08:44:51,671 - INFO - this script has been running for 0.92 hours.
+2024-12-03 08:44:51,671 - INFO - parsing ../problem_instances/problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json
+2024-12-03 08:44:51,671 - INFO - problem_instance UUID: 9fbd9b4c-5ea9-4095-af7b-7d4491399e42
+2024-12-03 08:44:51,671 - INFO - problem_instance short name: c2_h4_0
+2024-12-03 08:44:51,671 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 08:44:51,671 - INFO - task UUID: 26423f2e-e3e1-4bbb-b2ff-52bdae87d65b...
+2024-12-03 08:44:51,672 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:44:51,673 - INFO - number of orbitals:  48
+2024-12-03 08:44:51,673 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:44:51,673 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:44:51,673 - INFO - moving on ...
+2024-12-03 08:44:51,673 - INFO - task UUID: 9757b7c2-d420-4ebb-8da7-38238951a5ca...
+2024-12-03 08:44:51,674 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:44:51,674 - INFO - number of orbitals:  116
+2024-12-03 08:44:51,674 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:44:51,674 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:44:51,674 - INFO - moving on ...
+2024-12-03 08:44:51,674 - INFO - parsing ../problem_instances/problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json
+2024-12-03 08:44:51,674 - INFO - problem_instance UUID: 1448d27d-bfa9-470f-a6c8-864a295b66f4
+2024-12-03 08:44:51,674 - INFO - problem_instance short name: Cu_0
+2024-12-03 08:44:51,675 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 08:44:51,675 - INFO - task UUID: 7f0518e8-e2c8-4912-8268-4de4cd504084...
+2024-12-03 08:44:51,676 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:44:51,676 - INFO - number of orbitals:  54
+2024-12-03 08:44:51,676 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:44:51,676 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:44:51,676 - INFO - moving on ...
+2024-12-03 08:44:51,676 - INFO - task UUID: 0f5171c4-cf55-4a82-99a2-c72edebce9c9...
+2024-12-03 08:44:51,677 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:44:51,677 - INFO - number of orbitals:  88
+2024-12-03 08:44:51,677 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:44:51,677 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:44:51,677 - INFO - moving on ...
+2024-12-03 08:44:51,677 - INFO - parsing ../problem_instances/problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json
+2024-12-03 08:44:51,677 - INFO - problem_instance UUID: d5c7ab73-dfc1-499e-9027-601476004107
+2024-12-03 08:44:51,677 - INFO - problem_instance short name: Cu_1
+2024-12-03 08:44:51,677 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 08:44:51,677 - INFO - task UUID: 5f5fee92-5821-4d38-a54a-d204660f205f...
+2024-12-03 08:44:51,678 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:44:51,679 - INFO - number of orbitals:  54
+2024-12-03 08:44:51,679 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:44:51,679 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:44:51,679 - INFO - moving on ...
+2024-12-03 08:44:51,679 - INFO - task UUID: 1c7f5399-8982-4daf-81a5-7cef4e4588cc...
+2024-12-03 08:44:51,680 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:44:51,680 - INFO - number of orbitals:  88
+2024-12-03 08:44:51,680 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:44:51,680 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:44:51,680 - INFO - moving on ...
+2024-12-03 08:44:51,680 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
+2024-12-03 08:44:51,680 - INFO - problem_instance UUID: 3aaf0bb4-b412-4746-922a-c380b4024d00
+2024-12-03 08:44:51,680 - INFO - problem_instance short name: planted_solution_0007
+2024-12-03 08:44:51,680 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 08:44:51,680 - INFO - task UUID: d3c058ec-9b13-4a9a-aba0-d3f19091c47b...
+2024-12-03 08:44:51,681 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:44:51,682 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:44:51,682 - INFO - number of supporting files: 1
+2024-12-03 08:44:51,682 - INFO - supporting data file UUID: c594d63e-29c7-462a-b385-f70c6d7d8350.
+2024-12-03 08:44:51,682 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz.
+2024-12-03 08:44:51,682 - INFO - assuming fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz is an FCIDUMP file.
+2024-12-03 08:44:51,686 - INFO - number of entries in Hamiltonian_features.csv:  65
+2024-12-03 08:44:51,686 - INFO - did NOT find instance_data_object_uuid c594d63e-29c7-462a-b385-f70c6d7d8350 in database.
+2024-12-03 08:44:51,686 - INFO - Processing instance_data_object_uuid c594d63e-29c7-462a-b385-f70c6d7d8350 ...
+2024-12-03 08:44:51,686 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz...
+2024-12-03 08:44:51,731 - INFO - Connected (version 2.0, client 0)
+2024-12-03 08:44:52,380 - INFO - Authentication (publickey) successful!
+2024-12-03 08:44:52,406 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 08:44:52,498 - INFO - [chan 0] sftp session closed.
+2024-12-03 08:44:52,498 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 08:44:52,498 - INFO - decompressing file fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz...
+2024-12-03 08:44:52,529 - INFO - this script has been running for 0.92 hours.
+2024-12-03 08:44:52,529 - INFO - ===============================================
+2024-12-03 08:44:52,529 - INFO - calculating Hamiltonian features...
+2024-12-03 08:44:52,529 - INFO - reading data from fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350
+2024-12-03 08:44:52,748 - INFO - finished reading FCIDUMP data.
+2024-12-03 08:44:52,748 - INFO - data['NORB']: 31
+2024-12-03 08:44:52,748 - INFO - len(data['H1']): 31
+2024-12-03 08:44:52,748 - INFO - ao2mo.restore...
+2024-12-03 08:44:52,750 - INFO - done.
+2024-12-03 08:44:52,750 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 08:44:52,750 - INFO - done.
+2024-12-03 08:44:52,750 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 08:48:38,783 - INFO - done.
+2024-12-03 08:48:38,783 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 08:48:56,818 - INFO - done.
+2024-12-03 08:48:56,819 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 08:48:58,194 - INFO - done.
+2024-12-03 08:48:58,195 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 08:48:58,298 - INFO - done.
+2024-12-03 08:48:58,298 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 08:48:58,299 - INFO - done.
+2024-12-03 08:48:58,299 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 08:48:58,299 - INFO - done.
+2024-12-03 08:48:58,444 - INFO - Hamiltonian features calculation run time (seconds): 245.914977
+2024-12-03 08:48:58,444 - INFO - wrote df_eigs to file: df_eigs.c594d63e-29c7-462a-b385-f70c6d7d8350.bin
+2024-12-03 08:48:58,445 - INFO - deleting file fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.
+2024-12-03 08:48:58,445 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 08:48:58,448 - INFO - this script has been running for 0.99 hours.
+2024-12-03 08:48:58,448 - INFO - parsing ../problem_instances/problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json
+2024-12-03 08:48:58,449 - INFO - problem_instance UUID: 208f2e50-2b56-4e72-815a-cba5cec1264c
+2024-12-03 08:48:58,449 - INFO - problem_instance short name: h2_s_0
+2024-12-03 08:48:58,449 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 08:48:58,449 - INFO - task UUID: f2f09d9f-8328-4d4a-ba91-089f9e56bf0d...
+2024-12-03 08:48:58,450 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:48:58,450 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:48:58,451 - INFO - number of supporting files: 2
+2024-12-03 08:48:58,451 - INFO - supporting data file UUID: 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.
+2024-12-03 08:48:58,451 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz.
+2024-12-03 08:48:58,451 - INFO - assuming fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz is an FCIDUMP file.
+2024-12-03 08:48:58,455 - INFO - number of entries in Hamiltonian_features.csv:  66
+2024-12-03 08:48:58,455 - INFO - instance_data_object_uuid 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9 is already in the feature database.  Skipping it!
+2024-12-03 08:48:58,455 - INFO - supporting data file UUID: b28fc567-776a-49e9-b537-f885125f2e41.
+2024-12-03 08:48:58,455 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk.
+2024-12-03 08:48:58,455 - INFO - assuming h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 08:48:58,455 - INFO - task UUID: 3d5186f9-82b3-4de0-9bc1-242d7bdb678a...
+2024-12-03 08:48:58,457 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:48:58,457 - INFO - number of orbitals:  119
+2024-12-03 08:48:58,457 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:48:58,457 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:48:58,457 - INFO - moving on ...
+2024-12-03 08:48:58,457 - INFO - task UUID: ec0baf59-05f5-49df-b5e5-8f887d822a10...
+2024-12-03 08:48:58,459 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:48:58,459 - INFO - number of orbitals:  62
+2024-12-03 08:48:58,459 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:48:58,459 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:48:58,459 - INFO - moving on ...
+2024-12-03 08:48:58,459 - INFO - parsing ../problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json
+2024-12-03 08:48:58,459 - INFO - problem_instance UUID: 7ca1486c-06a5-47c1-b8ab-eab491ffc68b
+2024-12-03 08:48:58,459 - INFO - problem_instance short name: c_h2_singlet_0
+2024-12-03 08:48:58,459 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 08:48:58,459 - INFO - task UUID: 5f0ac7ac-1dcc-46a6-bfa0-6e76c73a0bdd...
+2024-12-03 08:48:58,460 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:48:58,461 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:48:58,461 - INFO - number of supporting files: 2
+2024-12-03 08:48:58,461 - INFO - supporting data file UUID: 290cfb48-dbdd-4915-bbaf-b0bc69fa070c.
+2024-12-03 08:48:58,461 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz.
+2024-12-03 08:48:58,461 - INFO - assuming fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz is an FCIDUMP file.
+2024-12-03 08:48:58,465 - INFO - number of entries in Hamiltonian_features.csv:  66
+2024-12-03 08:48:58,465 - INFO - instance_data_object_uuid 290cfb48-dbdd-4915-bbaf-b0bc69fa070c is already in the feature database.  Skipping it!
+2024-12-03 08:48:58,465 - INFO - supporting data file UUID: c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.
+2024-12-03 08:48:58,465 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk.
+2024-12-03 08:48:58,465 - INFO - assuming c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 08:48:58,465 - INFO - task UUID: 6a16e45d-545d-4827-9617-3c83fb323a97...
+2024-12-03 08:48:58,466 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:48:58,467 - INFO - number of orbitals:  115
+2024-12-03 08:48:58,467 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:48:58,467 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:48:58,467 - INFO - moving on ...
+2024-12-03 08:48:58,467 - INFO - task UUID: 8fa0ddcf-9b98-4144-8250-522f38c28b02...
+2024-12-03 08:48:58,468 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:48:58,468 - INFO - number of orbitals:  58
+2024-12-03 08:48:58,468 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:48:58,468 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:48:58,468 - INFO - moving on ...
+2024-12-03 08:48:58,468 - INFO - parsing ../problem_instances/problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
+2024-12-03 08:48:58,468 - INFO - problem_instance UUID: a8895776-3583-4884-fbc7-d6f9df21a7ac
+2024-12-03 08:48:58,468 - INFO - problem_instance short name: fe_red
+2024-12-03 08:48:58,468 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-03 08:48:58,469 - INFO - task UUID: 4970c526-817f-4c04-8d7e-797526d5948d...
+2024-12-03 08:48:58,469 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:48:58,469 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:48:58,469 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:48:58,470 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:48:58,471 - INFO - number of orbitals:  45
+2024-12-03 08:48:58,471 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:48:58,471 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:48:58,471 - INFO - moving on ...
+2024-12-03 08:48:58,471 - INFO - task UUID: d27fb590-4e90-4d5a-bdb8-37fbf22f528b...
+2024-12-03 08:48:58,471 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:48:58,471 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:48:58,471 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:48:58,473 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:48:58,473 - INFO - number of orbitals:  53
+2024-12-03 08:48:58,473 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:48:58,473 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:48:58,473 - INFO - moving on ...
+2024-12-03 08:48:58,473 - INFO - task UUID: a7cd2501-2f67-4fcd-b428-f6620f3596fe...
+2024-12-03 08:48:58,473 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:48:58,474 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:48:58,474 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:48:58,475 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:48:58,475 - INFO - number of orbitals:  58
+2024-12-03 08:48:58,475 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:48:58,475 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:48:58,476 - INFO - moving on ...
+2024-12-03 08:48:58,476 - INFO - task UUID: d3bcc63c-57ad-4346-8290-e36447186440...
+2024-12-03 08:48:58,476 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:48:58,476 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:48:58,476 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:48:58,477 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:48:58,477 - INFO - number of orbitals:  44
+2024-12-03 08:48:58,477 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:48:58,477 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:48:58,477 - INFO - moving on ...
+2024-12-03 08:48:58,478 - INFO - task UUID: 41907f9f-923d-49e3-80a9-519962110ae7...
+2024-12-03 08:48:58,478 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:48:58,478 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:48:58,478 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:48:58,479 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:48:58,479 - INFO - number of orbitals:  54
+2024-12-03 08:48:58,480 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:48:58,480 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:48:58,480 - INFO - moving on ...
+2024-12-03 08:48:58,480 - INFO - task UUID: ad9ceeaf-d7be-46b7-95a9-15bfd33f5022...
+2024-12-03 08:48:58,480 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:48:58,480 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:48:58,480 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:48:58,481 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:48:58,482 - INFO - number of orbitals:  55
+2024-12-03 08:48:58,482 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:48:58,482 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:48:58,482 - INFO - moving on ...
+2024-12-03 08:48:58,482 - INFO - task UUID: adecdd92-73c7-416d-90da-b7a3da7ed50b...
+2024-12-03 08:48:58,482 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:48:58,482 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:48:58,482 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:48:58,484 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:48:58,485 - INFO - number of orbitals:  44
+2024-12-03 08:48:58,485 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:48:58,485 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:48:58,485 - INFO - moving on ...
+2024-12-03 08:48:58,485 - INFO - task UUID: 03c70feb-49b8-4113-831a-05e3ae55c66b...
+2024-12-03 08:48:58,485 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:48:58,485 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:48:58,485 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:48:58,487 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:48:58,488 - INFO - number of orbitals:  54
+2024-12-03 08:48:58,488 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:48:58,488 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:48:58,488 - INFO - moving on ...
+2024-12-03 08:48:58,488 - INFO - task UUID: 0e936335-6370-4587-92f0-02eafaf650ed...
+2024-12-03 08:48:58,488 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:48:58,488 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:48:58,488 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:48:58,490 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:48:58,491 - INFO - number of orbitals:  55
+2024-12-03 08:48:58,491 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:48:58,491 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:48:58,491 - INFO - moving on ...
+2024-12-03 08:48:58,491 - INFO - parsing ../problem_instances/problem_instance.cr_dimer.8ed1a800-a4c6-4bff-a6de-cb220554c42f.json
+2024-12-03 08:48:58,491 - INFO - problem_instance UUID: 8ed1a800-a4c6-4bff-a6de-cb220554c42f
+2024-12-03 08:48:58,491 - INFO - problem_instance short name: cr_dimer
+2024-12-03 08:48:58,491 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-03 08:48:58,491 - INFO - task UUID: 9030e9c9-0323-413c-a98e-aba16b180ba7...
+2024-12-03 08:48:58,492 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:48:58,492 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:48:58,492 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:48:58,493 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:48:58,494 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:48:58,494 - INFO - number of supporting files: 1
+2024-12-03 08:48:58,494 - INFO - supporting data file UUID: 3092dd74-660d-4c7a-9d43-16d1436e084b.
+2024-12-03 08:48:58,494 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz.
+2024-12-03 08:48:58,495 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz is an FCIDUMP file.
+2024-12-03 08:48:58,500 - INFO - number of entries in Hamiltonian_features.csv:  66
+2024-12-03 08:48:58,501 - INFO - instance_data_object_uuid 3092dd74-660d-4c7a-9d43-16d1436e084b is already in the feature database.  Skipping it!
+2024-12-03 08:48:58,501 - INFO - task UUID: c7c653b0-4440-4a36-a66b-8b81a9a351c7...
+2024-12-03 08:48:58,501 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:48:58,501 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:48:58,501 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:48:58,503 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:48:58,504 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:48:58,504 - INFO - number of supporting files: 1
+2024-12-03 08:48:58,504 - INFO - supporting data file UUID: 96843098-e69d-4d1f-8a88-5b24826f7390.
+2024-12-03 08:48:58,504 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz.
+2024-12-03 08:48:58,504 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz is an FCIDUMP file.
+2024-12-03 08:48:58,510 - INFO - number of entries in Hamiltonian_features.csv:  66
+2024-12-03 08:48:58,511 - INFO - instance_data_object_uuid 96843098-e69d-4d1f-8a88-5b24826f7390 is already in the feature database.  Skipping it!
+2024-12-03 08:48:58,511 - INFO - task UUID: 82f35801-6276-4090-a9aa-b821d94708d4...
+2024-12-03 08:48:58,511 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:48:58,511 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:48:58,511 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:48:58,513 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:48:58,514 - INFO - number of orbitals:  68
+2024-12-03 08:48:58,514 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:48:58,514 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:48:58,514 - INFO - moving on ...
+2024-12-03 08:48:58,514 - INFO - task UUID: 362386c9-f0c2-483e-a64d-52208ab9bbc1...
+2024-12-03 08:48:58,514 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:48:58,514 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:48:58,514 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:48:58,516 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:48:58,517 - INFO - number of orbitals:  76
+2024-12-03 08:48:58,517 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:48:58,517 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:48:58,517 - INFO - moving on ...
+2024-12-03 08:48:58,517 - INFO - task UUID: 61ad4cfe-b057-4dd8-bd06-ed56347745c1...
+2024-12-03 08:48:58,517 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:48:58,518 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:48:58,518 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:48:58,519 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:48:58,520 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:48:58,520 - INFO - number of supporting files: 1
+2024-12-03 08:48:58,520 - INFO - supporting data file UUID: cdf017c4-7c30-4274-9567-f5e55a6ba857.
+2024-12-03 08:48:58,520 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz.
+2024-12-03 08:48:58,520 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz is an FCIDUMP file.
+2024-12-03 08:48:58,526 - INFO - number of entries in Hamiltonian_features.csv:  66
+2024-12-03 08:48:58,526 - INFO - instance_data_object_uuid cdf017c4-7c30-4274-9567-f5e55a6ba857 is already in the feature database.  Skipping it!
+2024-12-03 08:48:58,527 - INFO - task UUID: fc25a232-d249-4e1c-a9ec-360cab33f779...
+2024-12-03 08:48:58,527 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:48:58,527 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:48:58,527 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:48:58,529 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:48:58,530 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:48:58,530 - INFO - number of supporting files: 1
+2024-12-03 08:48:58,530 - INFO - supporting data file UUID: d9341cde-90e8-4d1e-beb2-4e40246d31ce.
+2024-12-03 08:48:58,530 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz.
+2024-12-03 08:48:58,530 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz is an FCIDUMP file.
+2024-12-03 08:48:58,535 - INFO - number of entries in Hamiltonian_features.csv:  66
+2024-12-03 08:48:58,536 - INFO - instance_data_object_uuid d9341cde-90e8-4d1e-beb2-4e40246d31ce is already in the feature database.  Skipping it!
+2024-12-03 08:48:58,536 - INFO - task UUID: b99ec02f-b46a-43fe-8a87-1b3286e072d8...
+2024-12-03 08:48:58,536 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:48:58,536 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:48:58,536 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:48:58,538 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:48:58,539 - INFO - number of orbitals:  68
+2024-12-03 08:48:58,539 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:48:58,539 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:48:58,539 - INFO - moving on ...
+2024-12-03 08:48:58,539 - INFO - task UUID: 8874bf11-f594-41df-b8a0-d2a7441904a1...
+2024-12-03 08:48:58,539 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:48:58,539 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:48:58,539 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:48:58,541 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:48:58,542 - INFO - number of orbitals:  76
+2024-12-03 08:48:58,542 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:48:58,542 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:48:58,542 - INFO - moving on ...
+2024-12-03 08:48:58,542 - INFO - task UUID: 202e6184-1e7d-4c02-a82a-f588b6abf809...
+2024-12-03 08:48:58,542 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:48:58,542 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:48:58,542 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:48:58,544 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:48:58,545 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:48:58,545 - INFO - number of supporting files: 1
+2024-12-03 08:48:58,545 - INFO - supporting data file UUID: 67acc90d-1a9e-49a7-98a1-8ca643dca272.
+2024-12-03 08:48:58,545 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz.
+2024-12-03 08:48:58,545 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz is an FCIDUMP file.
+2024-12-03 08:48:58,551 - INFO - number of entries in Hamiltonian_features.csv:  66
+2024-12-03 08:48:58,551 - INFO - instance_data_object_uuid 67acc90d-1a9e-49a7-98a1-8ca643dca272 is already in the feature database.  Skipping it!
+2024-12-03 08:48:58,551 - INFO - task UUID: 7c8f0a36-cda5-4b33-bb46-4e58a15b37a1...
+2024-12-03 08:48:58,551 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:48:58,551 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:48:58,551 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:48:58,553 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:48:58,554 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:48:58,554 - INFO - number of supporting files: 1
+2024-12-03 08:48:58,554 - INFO - supporting data file UUID: 01d526fb-276e-4369-85d4-66a553a1d02e.
+2024-12-03 08:48:58,554 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz.
+2024-12-03 08:48:58,554 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz is an FCIDUMP file.
+2024-12-03 08:48:58,560 - INFO - number of entries in Hamiltonian_features.csv:  66
+2024-12-03 08:48:58,560 - INFO - instance_data_object_uuid 01d526fb-276e-4369-85d4-66a553a1d02e is already in the feature database.  Skipping it!
+2024-12-03 08:48:58,560 - INFO - task UUID: cbab5937-5e2f-4f3f-819e-ede8b66d7238...
+2024-12-03 08:48:58,560 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:48:58,561 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:48:58,561 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:48:58,562 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:48:58,563 - INFO - number of orbitals:  68
+2024-12-03 08:48:58,563 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:48:58,563 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:48:58,563 - INFO - moving on ...
+2024-12-03 08:48:58,563 - INFO - task UUID: c28e09e1-5983-42f7-9ecb-b271438ebcc8...
+2024-12-03 08:48:58,563 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:48:58,564 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:48:58,564 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:48:58,565 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:48:58,566 - INFO - number of orbitals:  76
+2024-12-03 08:48:58,566 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:48:58,566 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:48:58,566 - INFO - moving on ...
+2024-12-03 08:48:58,566 - INFO - parsing ../problem_instances/problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json
+2024-12-03 08:48:58,567 - INFO - problem_instance UUID: 68f1a091-8652-4095-ba31-56f0e02e27d3
+2024-12-03 08:48:58,567 - INFO - problem_instance short name: si_o_0
+2024-12-03 08:48:58,567 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 08:48:58,567 - INFO - task UUID: 88a6b9fd-e159-4059-9ee5-ba718fd624dc...
+2024-12-03 08:48:58,568 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:48:58,568 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:48:58,569 - INFO - number of supporting files: 2
+2024-12-03 08:48:58,569 - INFO - supporting data file UUID: ab244b36-ab52-4cce-b50a-2b04d8c548e7.
+2024-12-03 08:48:58,569 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz.
+2024-12-03 08:48:58,569 - INFO - assuming fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz is an FCIDUMP file.
+2024-12-03 08:48:58,574 - INFO - number of entries in Hamiltonian_features.csv:  66
+2024-12-03 08:48:58,575 - INFO - did NOT find instance_data_object_uuid ab244b36-ab52-4cce-b50a-2b04d8c548e7 in database.
+2024-12-03 08:48:58,575 - INFO - Processing instance_data_object_uuid ab244b36-ab52-4cce-b50a-2b04d8c548e7 ...
+2024-12-03 08:48:58,575 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz...
+2024-12-03 08:48:58,618 - INFO - Connected (version 2.0, client 0)
+2024-12-03 08:48:59,155 - INFO - Authentication (publickey) successful!
+2024-12-03 08:48:59,172 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 08:48:59,518 - INFO - [chan 0] sftp session closed.
+2024-12-03 08:48:59,519 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 08:48:59,519 - INFO - decompressing file fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz...
+2024-12-03 08:48:59,552 - INFO - this script has been running for 0.99 hours.
+2024-12-03 08:48:59,552 - INFO - ===============================================
+2024-12-03 08:48:59,552 - INFO - calculating Hamiltonian features...
+2024-12-03 08:48:59,552 - INFO - reading data from fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7
+2024-12-03 08:48:59,850 - INFO - finished reading FCIDUMP data.
+2024-12-03 08:48:59,850 - INFO - data['NORB']: 32
+2024-12-03 08:48:59,850 - INFO - len(data['H1']): 32
+2024-12-03 08:48:59,850 - INFO - ao2mo.restore...
+2024-12-03 08:48:59,852 - INFO - done.
+2024-12-03 08:48:59,852 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 08:48:59,852 - INFO - done.
+2024-12-03 08:48:59,852 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 08:50:49,710 - INFO - done.
+2024-12-03 08:50:49,710 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 08:50:58,218 - INFO - done.
+2024-12-03 08:50:58,218 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 08:50:58,783 - INFO - done.
+2024-12-03 08:50:58,783 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 08:50:58,891 - INFO - done.
+2024-12-03 08:50:58,891 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 08:50:58,891 - INFO - done.
+2024-12-03 08:50:58,892 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 08:50:58,892 - INFO - done.
+2024-12-03 08:50:58,995 - INFO - Hamiltonian features calculation run time (seconds): 119.442529
+2024-12-03 08:50:58,995 - INFO - wrote df_eigs to file: df_eigs.ab244b36-ab52-4cce-b50a-2b04d8c548e7.bin
+2024-12-03 08:50:58,995 - INFO - deleting file fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.
+2024-12-03 08:50:58,996 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 08:50:59,001 - INFO - this script has been running for 1.03 hours.
+2024-12-03 08:50:59,001 - INFO - supporting data file UUID: c2098b79-b369-4b4b-be59-d4e3953debbd.
+2024-12-03 08:50:59,001 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk.
+2024-12-03 08:50:59,001 - INFO - assuming si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 08:50:59,001 - INFO - task UUID: cca08104-f5f6-407f-9c62-faadc8f29bec...
+2024-12-03 08:50:59,002 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:50:59,003 - INFO - number of orbitals:  114
+2024-12-03 08:50:59,003 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:50:59,003 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:50:59,003 - INFO - moving on ...
+2024-12-03 08:50:59,003 - INFO - task UUID: 8aa559b0-3aae-4850-a2d7-14e037ce26c0...
+2024-12-03 08:50:59,004 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:50:59,004 - INFO - number of orbitals:  64
+2024-12-03 08:50:59,004 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:50:59,004 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:50:59,004 - INFO - moving on ...
+2024-12-03 08:50:59,004 - INFO - parsing ../problem_instances/problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json
+2024-12-03 08:50:59,004 - INFO - problem_instance UUID: 586ce6a9-1876-459e-9b6c-be8bb1c4d1a5
+2024-12-03 08:50:59,004 - INFO - problem_instance short name: h_cl_0
+2024-12-03 08:50:59,004 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 08:50:59,004 - INFO - task UUID: fa3bc2a8-8067-4088-909a-2ddfa655ebfb...
+2024-12-03 08:50:59,005 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:50:59,006 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:50:59,006 - INFO - number of supporting files: 2
+2024-12-03 08:50:59,006 - INFO - supporting data file UUID: 5373214f-f344-4bdb-8840-5acf3b4c07c2.
+2024-12-03 08:50:59,006 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz.
+2024-12-03 08:50:59,006 - INFO - assuming fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz is an FCIDUMP file.
+2024-12-03 08:50:59,009 - INFO - number of entries in Hamiltonian_features.csv:  67
+2024-12-03 08:50:59,010 - INFO - instance_data_object_uuid 5373214f-f344-4bdb-8840-5acf3b4c07c2 is already in the feature database.  Skipping it!
+2024-12-03 08:50:59,010 - INFO - supporting data file UUID: 9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.
+2024-12-03 08:50:59,010 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk.
+2024-12-03 08:50:59,010 - INFO - assuming h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 08:50:59,010 - INFO - task UUID: 8f39fc4f-91dc-4f67-ab5c-00e8ffc866c4...
+2024-12-03 08:50:59,011 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:50:59,011 - INFO - number of orbitals:  89
+2024-12-03 08:50:59,011 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:50:59,011 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:50:59,011 - INFO - moving on ...
+2024-12-03 08:50:59,011 - INFO - task UUID: f0637f33-3c53-4f01-8cf7-cfd9c6f39a51...
+2024-12-03 08:50:59,012 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:50:59,013 - INFO - number of orbitals:  48
+2024-12-03 08:50:59,013 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:50:59,013 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:50:59,013 - INFO - moving on ...
+2024-12-03 08:50:59,013 - INFO - parsing ../problem_instances/problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json
+2024-12-03 08:50:59,013 - INFO - problem_instance UUID: 11c8be98-d9c9-40ea-8d88-ea8c555028f6
+2024-12-03 08:50:59,013 - INFO - problem_instance short name: Mn_1
+2024-12-03 08:50:59,013 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 08:50:59,013 - INFO - task UUID: 9d82f7d4-165d-4499-8add-361a770d1d44...
+2024-12-03 08:50:59,014 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:50:59,014 - INFO - number of orbitals:  54
+2024-12-03 08:50:59,014 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:50:59,014 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:50:59,014 - INFO - moving on ...
+2024-12-03 08:50:59,014 - INFO - task UUID: 29eecba9-3d4d-4672-8b19-475f53b2f1be...
+2024-12-03 08:50:59,015 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:50:59,015 - INFO - number of orbitals:  88
+2024-12-03 08:50:59,015 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:50:59,016 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:50:59,016 - INFO - moving on ...
+2024-12-03 08:50:59,016 - INFO - parsing ../problem_instances/problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json
+2024-12-03 08:50:59,016 - INFO - problem_instance UUID: bc202949-d76c-4962-b937-5c12b298b8b4
+2024-12-03 08:50:59,016 - INFO - problem_instance short name: Mn_0
+2024-12-03 08:50:59,016 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 08:50:59,016 - INFO - task UUID: 289f5dfe-e6d5-48a3-a6ae-25088321d3c6...
+2024-12-03 08:50:59,017 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:50:59,017 - INFO - number of orbitals:  54
+2024-12-03 08:50:59,017 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:50:59,017 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:50:59,017 - INFO - moving on ...
+2024-12-03 08:50:59,017 - INFO - task UUID: 24f12fad-130e-44fc-8b07-bc26c5a3d878...
+2024-12-03 08:50:59,018 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:50:59,018 - INFO - number of orbitals:  88
+2024-12-03 08:50:59,018 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:50:59,018 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:50:59,018 - INFO - moving on ...
+2024-12-03 08:50:59,018 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
+2024-12-03 08:50:59,018 - INFO - problem_instance UUID: bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8
+2024-12-03 08:50:59,018 - INFO - problem_instance short name: planted_solution_0010
+2024-12-03 08:50:59,018 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 08:50:59,018 - INFO - task UUID: 7cc1ed5c-0dcb-4315-9e51-2ae94b5cdd02...
+2024-12-03 08:50:59,019 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:50:59,020 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:50:59,020 - INFO - number of supporting files: 1
+2024-12-03 08:50:59,020 - INFO - supporting data file UUID: eea867d0-285e-462d-94ab-15579c782be7.
+2024-12-03 08:50:59,020 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz.
+2024-12-03 08:50:59,020 - INFO - assuming fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz is an FCIDUMP file.
+2024-12-03 08:50:59,023 - INFO - number of entries in Hamiltonian_features.csv:  67
+2024-12-03 08:50:59,023 - INFO - instance_data_object_uuid eea867d0-285e-462d-94ab-15579c782be7 is already in the feature database.  Skipping it!
+2024-12-03 08:50:59,024 - INFO - parsing ../problem_instances/problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json
+2024-12-03 08:50:59,024 - INFO - problem_instance UUID: cc7044d7-28e0-4fe2-bd6b-c9c758da4776
+2024-12-03 08:50:59,024 - INFO - problem_instance short name: h2_o2_0
+2024-12-03 08:50:59,024 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 08:50:59,024 - INFO - task UUID: 85743547-31ba-48ff-b854-220e4b9b620f...
+2024-12-03 08:50:59,025 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:50:59,025 - INFO - number of orbitals:  38
+2024-12-03 08:50:59,025 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:50:59,025 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:50:59,025 - INFO - moving on ...
+2024-12-03 08:50:59,025 - INFO - task UUID: ae328238-7f54-43e2-bf9a-01c60563e578...
+2024-12-03 08:50:59,026 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:50:59,026 - INFO - number of orbitals:  88
+2024-12-03 08:50:59,027 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:50:59,027 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:50:59,027 - INFO - moving on ...
+2024-12-03 08:50:59,027 - INFO - parsing ../problem_instances/problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json
+2024-12-03 08:50:59,027 - INFO - problem_instance UUID: e0f6ed02-6502-454b-bf2c-e7994e0510f4
+2024-12-03 08:50:59,027 - INFO - problem_instance short name: c_h4_0
+2024-12-03 08:50:59,027 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 08:50:59,027 - INFO - task UUID: 443371ce-c80d-450d-b281-ac1c4d5ecc4d...
+2024-12-03 08:50:59,028 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:50:59,028 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:50:59,028 - INFO - number of supporting files: 2
+2024-12-03 08:50:59,028 - INFO - supporting data file UUID: a7321b5d-4730-4ace-9ff8-734ec07f3fef.
+2024-12-03 08:50:59,028 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz.
+2024-12-03 08:50:59,028 - INFO - assuming fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz is an FCIDUMP file.
+2024-12-03 08:50:59,032 - INFO - number of entries in Hamiltonian_features.csv:  67
+2024-12-03 08:50:59,032 - INFO - did NOT find instance_data_object_uuid a7321b5d-4730-4ace-9ff8-734ec07f3fef in database.
+2024-12-03 08:50:59,032 - INFO - Processing instance_data_object_uuid a7321b5d-4730-4ace-9ff8-734ec07f3fef ...
+2024-12-03 08:50:59,032 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz...
+2024-12-03 08:50:59,079 - INFO - Connected (version 2.0, client 0)
+2024-12-03 08:50:59,602 - INFO - Authentication (publickey) successful!
+2024-12-03 08:50:59,628 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 08:50:59,794 - INFO - [chan 0] sftp session closed.
+2024-12-03 08:50:59,794 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 08:50:59,794 - INFO - decompressing file fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz...
+2024-12-03 08:50:59,875 - INFO - this script has been running for 1.03 hours.
+2024-12-03 08:50:59,875 - INFO - ===============================================
+2024-12-03 08:50:59,875 - INFO - calculating Hamiltonian features...
+2024-12-03 08:50:59,875 - INFO - reading data from fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef
+2024-12-03 08:51:00,508 - INFO - finished reading FCIDUMP data.
+2024-12-03 08:51:00,508 - INFO - data['NORB']: 34
+2024-12-03 08:51:00,508 - INFO - len(data['H1']): 34
+2024-12-03 08:51:00,508 - INFO - ao2mo.restore...
+2024-12-03 08:51:00,512 - INFO - done.
+2024-12-03 08:51:00,513 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 08:51:00,513 - INFO - done.
+2024-12-03 08:51:00,513 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 08:55:43,532 - INFO - done.
+2024-12-03 08:55:43,532 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 08:56:06,518 - INFO - done.
+2024-12-03 08:56:06,519 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 08:56:08,397 - INFO - done.
+2024-12-03 08:56:08,397 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 08:56:08,519 - INFO - done.
+2024-12-03 08:56:08,519 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 08:56:08,520 - INFO - done.
+2024-12-03 08:56:08,520 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 08:56:08,520 - INFO - done.
+2024-12-03 08:56:08,687 - INFO - Hamiltonian features calculation run time (seconds): 308.811967
+2024-12-03 08:56:08,688 - INFO - wrote df_eigs to file: df_eigs.a7321b5d-4730-4ace-9ff8-734ec07f3fef.bin
+2024-12-03 08:56:08,688 - INFO - deleting file fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.
+2024-12-03 08:56:08,689 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 08:56:08,694 - INFO - this script has been running for 1.11 hours.
+2024-12-03 08:56:08,694 - INFO - supporting data file UUID: 02b1e2b3-66f7-4004-9f27-94d407ab51e1.
+2024-12-03 08:56:08,694 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk.
+2024-12-03 08:56:08,694 - INFO - assuming c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 08:56:08,694 - INFO - task UUID: f936469c-1d1e-4295-a006-84a778c1714c...
+2024-12-03 08:56:08,695 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:56:08,695 - INFO - number of orbitals:  86
+2024-12-03 08:56:08,695 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:56:08,695 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:56:08,695 - INFO - moving on ...
+2024-12-03 08:56:08,695 - INFO - parsing ../problem_instances/problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json
+2024-12-03 08:56:08,696 - INFO - problem_instance UUID: 2140edd4-8eb3-4270-b753-278334998e3d
+2024-12-03 08:56:08,696 - INFO - problem_instance short name: CrO_0
+2024-12-03 08:56:08,696 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 08:56:08,696 - INFO - task UUID: e0101b06-dfd6-4caa-8580-a9815b225204...
+2024-12-03 08:56:08,697 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:56:08,697 - INFO - number of orbitals:  76
+2024-12-03 08:56:08,697 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 08:56:08,697 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 08:56:08,697 - INFO - moving on ...
+2024-12-03 08:56:08,697 - INFO - parsing ../problem_instances/problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
+2024-12-03 08:56:08,697 - INFO - problem_instance UUID: 664ec8e4-09d5-41cc-6266-ddb26219366f
+2024-12-03 08:56:08,697 - INFO - problem_instance short name: mo_n2
+2024-12-03 08:56:08,697 - INFO - contains 4 associated tasks (Hamiltonians).
+2024-12-03 08:56:08,697 - INFO - task UUID: 00ba4917-d66a-4335-819f-43390dfc9929...
+2024-12-03 08:56:08,697 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 08:56:08,698 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 08:56:08,698 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 08:56:08,699 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 08:56:08,699 - INFO - attempting to process the Hamiltonian...
+2024-12-03 08:56:08,700 - INFO - number of supporting files: 1
+2024-12-03 08:56:08,700 - INFO - supporting data file UUID: 23aa47ca-9afe-4086-bd97-75de310e033e.
+2024-12-03 08:56:08,700 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz.
+2024-12-03 08:56:08,700 - INFO - assuming fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz is an FCIDUMP file.
+2024-12-03 08:56:08,704 - INFO - number of entries in Hamiltonian_features.csv:  68
+2024-12-03 08:56:08,704 - INFO - did NOT find instance_data_object_uuid 23aa47ca-9afe-4086-bd97-75de310e033e in database.
+2024-12-03 08:56:08,704 - INFO - Processing instance_data_object_uuid 23aa47ca-9afe-4086-bd97-75de310e033e ...
+2024-12-03 08:56:08,704 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz...
+2024-12-03 08:56:08,748 - INFO - Connected (version 2.0, client 0)
+2024-12-03 08:56:09,268 - INFO - Authentication (publickey) successful!
+2024-12-03 08:56:09,287 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 08:56:09,531 - INFO - [chan 0] sftp session closed.
+2024-12-03 08:56:09,531 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 08:56:09,532 - INFO - decompressing file fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz...
+2024-12-03 08:56:09,579 - INFO - this script has been running for 1.11 hours.
+2024-12-03 08:56:09,579 - INFO - ===============================================
+2024-12-03 08:56:09,579 - INFO - calculating Hamiltonian features...
+2024-12-03 08:56:09,579 - INFO - reading data from fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e
+2024-12-03 08:56:09,850 - INFO - finished reading FCIDUMP data.
+2024-12-03 08:56:09,850 - INFO - data['NORB']: 31
+2024-12-03 08:56:09,850 - INFO - len(data['H1']): 31
+2024-12-03 08:56:09,851 - INFO - ao2mo.restore...
+2024-12-03 08:56:09,852 - INFO - done.
+2024-12-03 08:56:09,852 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 08:56:09,853 - INFO - done.
+2024-12-03 08:56:09,853 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 08:59:51,282 - INFO - done.
+2024-12-03 08:59:51,283 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 09:00:09,974 - INFO - done.
+2024-12-03 09:00:09,974 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 09:00:11,360 - INFO - done.
+2024-12-03 09:00:11,360 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 09:00:11,452 - INFO - done.
+2024-12-03 09:00:11,452 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 09:00:11,452 - INFO - done.
+2024-12-03 09:00:11,452 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 09:00:11,452 - INFO - done.
+2024-12-03 09:00:11,584 - INFO - Hamiltonian features calculation run time (seconds): 242.004472
+2024-12-03 09:00:11,584 - INFO - wrote df_eigs to file: df_eigs.23aa47ca-9afe-4086-bd97-75de310e033e.bin
+2024-12-03 09:00:11,584 - INFO - deleting file fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.
+2024-12-03 09:00:11,585 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 09:00:11,590 - INFO - this script has been running for 1.18 hours.
+2024-12-03 09:00:11,590 - INFO - task UUID: b9cc699a-80f8-4280-9731-23dee4d5a6a5...
+2024-12-03 09:00:11,590 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:00:11,590 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:00:11,590 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:00:11,591 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:00:11,592 - INFO - number of orbitals:  46
+2024-12-03 09:00:11,592 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:00:11,592 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:00:11,592 - INFO - moving on ...
+2024-12-03 09:00:11,592 - INFO - task UUID: dfd78a05-437d-4667-88d7-7e2a3384b816...
+2024-12-03 09:00:11,592 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:00:11,592 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:00:11,592 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:00:11,594 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:00:11,595 - INFO - number of orbitals:  46
+2024-12-03 09:00:11,595 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:00:11,595 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:00:11,595 - INFO - moving on ...
+2024-12-03 09:00:11,595 - INFO - task UUID: 35c1aee4-4ef3-4e18-bc2a-377cf45e8fa1...
+2024-12-03 09:00:11,595 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:00:11,595 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:00:11,595 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:00:11,596 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:00:11,597 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:00:11,597 - INFO - number of supporting files: 1
+2024-12-03 09:00:11,597 - INFO - supporting data file UUID: 77c12db8-c32e-4f88-8552-9762a0fff763.
+2024-12-03 09:00:11,597 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz.
+2024-12-03 09:00:11,597 - INFO - assuming fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz is an FCIDUMP file.
+2024-12-03 09:00:11,601 - INFO - number of entries in Hamiltonian_features.csv:  69
+2024-12-03 09:00:11,601 - INFO - instance_data_object_uuid 77c12db8-c32e-4f88-8552-9762a0fff763 is already in the feature database.  Skipping it!
+2024-12-03 09:00:11,601 - INFO - parsing ../problem_instances/problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json
+2024-12-03 09:00:11,602 - INFO - problem_instance UUID: 33c9a058-7a67-454c-856c-2519ba55b44d
+2024-12-03 09:00:11,602 - INFO - problem_instance short name: Fe_1
+2024-12-03 09:00:11,602 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 09:00:11,602 - INFO - task UUID: a7e26b10-bd6b-457c-978e-9050f6529007...
+2024-12-03 09:00:11,603 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:00:11,603 - INFO - number of orbitals:  54
+2024-12-03 09:00:11,603 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:00:11,603 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:00:11,603 - INFO - moving on ...
+2024-12-03 09:00:11,603 - INFO - task UUID: 6ab8d16c-b8f3-4780-b278-dad81646ca8c...
+2024-12-03 09:00:11,604 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:00:11,605 - INFO - number of orbitals:  88
+2024-12-03 09:00:11,605 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:00:11,605 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:00:11,605 - INFO - moving on ...
+2024-12-03 09:00:11,605 - INFO - parsing ../problem_instances/problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json
+2024-12-03 09:00:11,605 - INFO - problem_instance UUID: ea2e13c5-6d80-466e-bd6b-6289e10ed82b
+2024-12-03 09:00:11,605 - INFO - problem_instance short name: h_o_cl_0
+2024-12-03 09:00:11,605 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 09:00:11,605 - INFO - task UUID: bd44e482-057d-42c3-a052-cbd952fa8025...
+2024-12-03 09:00:11,606 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:00:11,606 - INFO - number of orbitals:  37
+2024-12-03 09:00:11,606 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:00:11,606 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:00:11,606 - INFO - moving on ...
+2024-12-03 09:00:11,606 - INFO - task UUID: fea4b4a2-64a1-45c3-a760-83aec702bdca...
+2024-12-03 09:00:11,607 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:00:11,608 - INFO - number of orbitals:  78
+2024-12-03 09:00:11,608 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:00:11,608 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:00:11,608 - INFO - moving on ...
+2024-12-03 09:00:11,608 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
+2024-12-03 09:00:11,608 - INFO - problem_instance UUID: b57eb979-5c09-4974-97b4-5862e109a1ae
+2024-12-03 09:00:11,608 - INFO - problem_instance short name: planted_solution_0008
+2024-12-03 09:00:11,608 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 09:00:11,608 - INFO - task UUID: af56de36-35aa-44b9-8eb7-b9c1e8f7d0f3...
+2024-12-03 09:00:11,609 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:00:11,609 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:00:11,610 - INFO - number of supporting files: 1
+2024-12-03 09:00:11,610 - INFO - supporting data file UUID: 44060124-8f2d-4a91-80a9-5a29f0f4f716.
+2024-12-03 09:00:11,610 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz.
+2024-12-03 09:00:11,610 - INFO - assuming fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz is an FCIDUMP file.
+2024-12-03 09:00:11,615 - INFO - number of entries in Hamiltonian_features.csv:  69
+2024-12-03 09:00:11,615 - INFO - instance_data_object_uuid 44060124-8f2d-4a91-80a9-5a29f0f4f716 is already in the feature database.  Skipping it!
+2024-12-03 09:00:11,615 - INFO - parsing ../problem_instances/problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json
+2024-12-03 09:00:11,615 - INFO - problem_instance UUID: 13c7144d-047e-4431-8d02-0b1d14c0526b
+2024-12-03 09:00:11,615 - INFO - problem_instance short name: si_h4_0
+2024-12-03 09:00:11,615 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 09:00:11,615 - INFO - task UUID: 2eaee11d-c1a0-4d2b-b29b-a38e658572f2...
+2024-12-03 09:00:11,617 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:00:11,617 - INFO - number of orbitals:  38
+2024-12-03 09:00:11,617 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:00:11,617 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:00:11,617 - INFO - moving on ...
+2024-12-03 09:00:11,617 - INFO - task UUID: 6ca72d49-425b-43f3-96e7-4067bacd0596...
+2024-12-03 09:00:11,618 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:00:11,619 - INFO - number of orbitals:  90
+2024-12-03 09:00:11,619 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:00:11,619 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:00:11,619 - INFO - moving on ...
+2024-12-03 09:00:11,619 - INFO - parsing ../problem_instances/problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json
+2024-12-03 09:00:11,619 - INFO - problem_instance UUID: 9b8083ab-ea59-47db-894c-95a0d2ba3cb6
+2024-12-03 09:00:11,619 - INFO - problem_instance short name: h2_o_0
+2024-12-03 09:00:11,619 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 09:00:11,619 - INFO - task UUID: 80d75334-b878-41ec-99a8-b21277f3df60...
+2024-12-03 09:00:11,621 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:00:11,621 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:00:11,621 - INFO - number of supporting files: 2
+2024-12-03 09:00:11,621 - INFO - supporting data file UUID: 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.
+2024-12-03 09:00:11,621 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz.
+2024-12-03 09:00:11,621 - INFO - assuming fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz is an FCIDUMP file.
+2024-12-03 09:00:11,626 - INFO - number of entries in Hamiltonian_features.csv:  69
+2024-12-03 09:00:11,626 - INFO - instance_data_object_uuid 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17 is already in the feature database.  Skipping it!
+2024-12-03 09:00:11,626 - INFO - supporting data file UUID: 3a9877c5-bdd8-42e6-82de-5017afd0758b.
+2024-12-03 09:00:11,626 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk.
+2024-12-03 09:00:11,627 - INFO - assuming h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 09:00:11,627 - INFO - task UUID: 5e576716-0df8-4712-8f03-ea1ac3808e35...
+2024-12-03 09:00:11,628 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:00:11,628 - INFO - number of orbitals:  115
+2024-12-03 09:00:11,628 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:00:11,628 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:00:11,628 - INFO - moving on ...
+2024-12-03 09:00:11,628 - INFO - task UUID: 4e395cc5-b5d2-4b82-95a2-1276262386c8...
+2024-12-03 09:00:11,629 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:00:11,630 - INFO - number of orbitals:  58
+2024-12-03 09:00:11,630 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:00:11,630 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:00:11,630 - INFO - moving on ...
+2024-12-03 09:00:11,630 - INFO - parsing ../problem_instances/problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json
+2024-12-03 09:00:11,630 - INFO - problem_instance UUID: 25fd617b-8e7f-4422-9e97-cc3f6b0d3876
+2024-12-03 09:00:11,630 - INFO - problem_instance short name: h2_c_o_0
+2024-12-03 09:00:11,630 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 09:00:11,630 - INFO - task UUID: d58cb72b-e144-4164-aec0-309aaef6394c...
+2024-12-03 09:00:11,631 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:00:11,632 - INFO - number of orbitals:  38
+2024-12-03 09:00:11,632 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:00:11,632 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:00:11,632 - INFO - moving on ...
+2024-12-03 09:00:11,632 - INFO - task UUID: ed09e1bf-40f3-4bf0-b9c7-7bb1990c5cae...
+2024-12-03 09:00:11,633 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:00:11,633 - INFO - number of orbitals:  88
+2024-12-03 09:00:11,633 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:00:11,633 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:00:11,633 - INFO - moving on ...
+2024-12-03 09:00:11,634 - INFO - parsing ../problem_instances/problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
+2024-12-03 09:00:11,634 - INFO - problem_instance UUID: 8a3787cc-d3d0-42a8-d9a9-7de2aed45208
+2024-12-03 09:00:11,634 - INFO - problem_instance short name: mo_n2_pincer
+2024-12-03 09:00:11,634 - INFO - contains 16 associated tasks (Hamiltonians).
+2024-12-03 09:00:11,634 - INFO - task UUID: aaae8d93-cb88-41ee-8f11-c70cc9b0d7fb...
+2024-12-03 09:00:11,634 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:00:11,635 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:00:11,635 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:00:11,636 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:00:11,636 - INFO - number of orbitals:  55
+2024-12-03 09:00:11,637 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:00:11,637 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:00:11,637 - INFO - moving on ...
+2024-12-03 09:00:11,637 - INFO - task UUID: 5547bb48-fac6-4426-91ad-c4853ce421aa...
+2024-12-03 09:00:11,637 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:00:11,637 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:00:11,637 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:00:11,638 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:00:11,639 - INFO - number of orbitals:  70
+2024-12-03 09:00:11,639 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:00:11,639 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:00:11,639 - INFO - moving on ...
+2024-12-03 09:00:11,639 - INFO - task UUID: db75bf65-181b-40c2-b978-26453437c2b0...
+2024-12-03 09:00:11,639 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:00:11,639 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:00:11,639 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:00:11,640 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:00:11,641 - INFO - number of orbitals:  55
+2024-12-03 09:00:11,641 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:00:11,641 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:00:11,641 - INFO - moving on ...
+2024-12-03 09:00:11,641 - INFO - task UUID: ab482d50-9a85-48d9-aa17-83dcbb38614b...
+2024-12-03 09:00:11,641 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:00:11,641 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:00:11,641 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:00:11,642 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:00:11,643 - INFO - number of orbitals:  69
+2024-12-03 09:00:11,643 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:00:11,643 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:00:11,643 - INFO - moving on ...
+2024-12-03 09:00:11,643 - INFO - task UUID: b628f4be-582f-4f23-96eb-c8b9e0005e4a...
+2024-12-03 09:00:11,643 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:00:11,643 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:00:11,643 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:00:11,645 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:00:11,645 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:00:11,645 - INFO - number of supporting files: 1
+2024-12-03 09:00:11,645 - INFO - supporting data file UUID: 3527a125-6e74-4df9-a9ac-ebba7d8b84ff.
+2024-12-03 09:00:11,645 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz.
+2024-12-03 09:00:11,645 - INFO - assuming fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz is an FCIDUMP file.
+2024-12-03 09:00:11,650 - INFO - number of entries in Hamiltonian_features.csv:  69
+2024-12-03 09:00:11,650 - INFO - did NOT find instance_data_object_uuid 3527a125-6e74-4df9-a9ac-ebba7d8b84ff in database.
+2024-12-03 09:00:11,650 - INFO - Processing instance_data_object_uuid 3527a125-6e74-4df9-a9ac-ebba7d8b84ff ...
+2024-12-03 09:00:11,650 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz...
+2024-12-03 09:00:11,693 - INFO - Connected (version 2.0, client 0)
+2024-12-03 09:00:12,237 - INFO - Authentication (publickey) successful!
+2024-12-03 09:00:12,251 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 09:00:12,355 - INFO - [chan 0] sftp session closed.
+2024-12-03 09:00:12,355 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 09:00:12,355 - INFO - decompressing file fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz...
+2024-12-03 09:00:12,400 - INFO - this script has been running for 1.18 hours.
+2024-12-03 09:00:12,401 - INFO - ===============================================
+2024-12-03 09:00:12,401 - INFO - calculating Hamiltonian features...
+2024-12-03 09:00:12,401 - INFO - reading data from fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff
+2024-12-03 09:00:12,731 - INFO - finished reading FCIDUMP data.
+2024-12-03 09:00:12,731 - INFO - data['NORB']: 31
+2024-12-03 09:00:12,731 - INFO - len(data['H1']): 31
+2024-12-03 09:00:12,731 - INFO - ao2mo.restore...
+2024-12-03 09:00:12,733 - INFO - done.
+2024-12-03 09:00:12,733 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 09:00:12,734 - INFO - done.
+2024-12-03 09:00:12,734 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 09:04:02,512 - INFO - done.
+2024-12-03 09:04:02,513 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 09:04:21,029 - INFO - done.
+2024-12-03 09:04:21,029 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 09:04:22,314 - INFO - done.
+2024-12-03 09:04:22,314 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 09:04:22,399 - INFO - done.
+2024-12-03 09:04:22,400 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 09:04:22,400 - INFO - done.
+2024-12-03 09:04:22,400 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 09:04:22,400 - INFO - done.
+2024-12-03 09:04:22,525 - INFO - Hamiltonian features calculation run time (seconds): 250.124293
+2024-12-03 09:04:22,525 - INFO - wrote df_eigs to file: df_eigs.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.bin
+2024-12-03 09:04:22,525 - INFO - deleting file fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.
+2024-12-03 09:04:22,526 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 09:04:22,531 - INFO - this script has been running for 1.25 hours.
+2024-12-03 09:04:22,531 - INFO - task UUID: c436c481-00d1-49ec-8d0e-0a5e83a8df19...
+2024-12-03 09:04:22,531 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:04:22,531 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:04:22,531 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:04:22,532 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:04:22,533 - INFO - number of orbitals:  45
+2024-12-03 09:04:22,533 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:04:22,533 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:04:22,533 - INFO - moving on ...
+2024-12-03 09:04:22,533 - INFO - task UUID: 349e9cbe-d675-411f-b6b8-be846c27902c...
+2024-12-03 09:04:22,533 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:04:22,533 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:04:22,533 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:04:22,534 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:04:22,535 - INFO - number of orbitals:  55
+2024-12-03 09:04:22,535 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:04:22,535 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:04:22,535 - INFO - moving on ...
+2024-12-03 09:04:22,535 - INFO - task UUID: 3eccbccf-e84a-44b9-b775-cef772cd84f0...
+2024-12-03 09:04:22,535 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:04:22,535 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:04:22,535 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:04:22,536 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:04:22,537 - INFO - number of orbitals:  69
+2024-12-03 09:04:22,537 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:04:22,537 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:04:22,537 - INFO - moving on ...
+2024-12-03 09:04:22,537 - INFO - task UUID: 4c240146-6b8b-4fa5-88e4-41cbd39c8ac3...
+2024-12-03 09:04:22,537 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:04:22,537 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:04:22,537 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:04:22,538 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:04:22,539 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:04:22,539 - INFO - number of supporting files: 1
+2024-12-03 09:04:22,539 - INFO - supporting data file UUID: b96f67e6-fafe-4ccd-ac6f-67afb52f3835.
+2024-12-03 09:04:22,539 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz.
+2024-12-03 09:04:22,539 - INFO - assuming fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz is an FCIDUMP file.
+2024-12-03 09:04:22,543 - INFO - number of entries in Hamiltonian_features.csv:  70
+2024-12-03 09:04:22,543 - INFO - did NOT find instance_data_object_uuid b96f67e6-fafe-4ccd-ac6f-67afb52f3835 in database.
+2024-12-03 09:04:22,543 - INFO - Processing instance_data_object_uuid b96f67e6-fafe-4ccd-ac6f-67afb52f3835 ...
+2024-12-03 09:04:22,543 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz...
+2024-12-03 09:04:22,591 - INFO - Connected (version 2.0, client 0)
+2024-12-03 09:04:23,122 - INFO - Authentication (publickey) successful!
+2024-12-03 09:04:23,145 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 09:04:23,273 - INFO - [chan 0] sftp session closed.
+2024-12-03 09:04:23,274 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 09:04:23,274 - INFO - decompressing file fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz...
+2024-12-03 09:04:23,328 - INFO - this script has been running for 1.25 hours.
+2024-12-03 09:04:23,328 - INFO - ===============================================
+2024-12-03 09:04:23,328 - INFO - calculating Hamiltonian features...
+2024-12-03 09:04:23,328 - INFO - reading data from fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835
+2024-12-03 09:04:23,586 - INFO - finished reading FCIDUMP data.
+2024-12-03 09:04:23,587 - INFO - data['NORB']: 31
+2024-12-03 09:04:23,587 - INFO - len(data['H1']): 31
+2024-12-03 09:04:23,587 - INFO - ao2mo.restore...
+2024-12-03 09:04:23,588 - INFO - done.
+2024-12-03 09:04:23,589 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 09:04:23,589 - INFO - done.
+2024-12-03 09:04:23,589 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 09:08:10,157 - INFO - done.
+2024-12-03 09:08:10,157 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 09:08:28,605 - INFO - done.
+2024-12-03 09:08:28,605 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 09:08:29,996 - INFO - done.
+2024-12-03 09:08:29,997 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 09:08:30,086 - INFO - done.
+2024-12-03 09:08:30,087 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 09:08:30,087 - INFO - done.
+2024-12-03 09:08:30,087 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 09:08:30,087 - INFO - done.
+2024-12-03 09:08:30,212 - INFO - Hamiltonian features calculation run time (seconds): 246.883733
+2024-12-03 09:08:30,213 - INFO - wrote df_eigs to file: df_eigs.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.bin
+2024-12-03 09:08:30,213 - INFO - deleting file fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.
+2024-12-03 09:08:30,214 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 09:08:30,219 - INFO - this script has been running for 1.32 hours.
+2024-12-03 09:08:30,219 - INFO - task UUID: c582e543-075c-4fa1-b189-5e7455286d82...
+2024-12-03 09:08:30,219 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:08:30,219 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:08:30,220 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:08:30,222 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:08:30,223 - INFO - number of orbitals:  45
+2024-12-03 09:08:30,223 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:08:30,223 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:08:30,223 - INFO - moving on ...
+2024-12-03 09:08:30,223 - INFO - task UUID: 3fa3940d-8a68-44ae-9223-7346404651e6...
+2024-12-03 09:08:30,223 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:08:30,224 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:08:30,224 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:08:30,225 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:08:30,226 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:08:30,227 - INFO - number of supporting files: 1
+2024-12-03 09:08:30,227 - INFO - supporting data file UUID: bed1771c-394c-44e6-93e3-ca41732326d2.
+2024-12-03 09:08:30,227 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz.
+2024-12-03 09:08:30,227 - INFO - assuming fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz is an FCIDUMP file.
+2024-12-03 09:08:30,232 - INFO - number of entries in Hamiltonian_features.csv:  71
+2024-12-03 09:08:30,233 - INFO - did NOT find instance_data_object_uuid bed1771c-394c-44e6-93e3-ca41732326d2 in database.
+2024-12-03 09:08:30,233 - INFO - Processing instance_data_object_uuid bed1771c-394c-44e6-93e3-ca41732326d2 ...
+2024-12-03 09:08:30,233 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz...
+2024-12-03 09:08:30,279 - INFO - Connected (version 2.0, client 0)
+2024-12-03 09:08:30,803 - INFO - Authentication (publickey) successful!
+2024-12-03 09:08:30,827 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 09:08:30,941 - INFO - [chan 0] sftp session closed.
+2024-12-03 09:08:30,942 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 09:08:30,942 - INFO - decompressing file fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz...
+2024-12-03 09:08:30,985 - INFO - this script has been running for 1.32 hours.
+2024-12-03 09:08:30,985 - INFO - ===============================================
+2024-12-03 09:08:30,986 - INFO - calculating Hamiltonian features...
+2024-12-03 09:08:30,986 - INFO - reading data from fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2
+2024-12-03 09:08:31,242 - INFO - finished reading FCIDUMP data.
+2024-12-03 09:08:31,242 - INFO - data['NORB']: 31
+2024-12-03 09:08:31,242 - INFO - len(data['H1']): 31
+2024-12-03 09:08:31,242 - INFO - ao2mo.restore...
+2024-12-03 09:08:31,244 - INFO - done.
+2024-12-03 09:08:31,244 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 09:08:31,244 - INFO - done.
+2024-12-03 09:08:31,244 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 09:12:17,992 - INFO - done.
+2024-12-03 09:12:17,992 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 09:12:37,016 - INFO - done.
+2024-12-03 09:12:37,016 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 09:12:38,324 - INFO - done.
+2024-12-03 09:12:38,324 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 09:12:38,412 - INFO - done.
+2024-12-03 09:12:38,412 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 09:12:38,412 - INFO - done.
+2024-12-03 09:12:38,412 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 09:12:38,413 - INFO - done.
+2024-12-03 09:12:38,542 - INFO - Hamiltonian features calculation run time (seconds): 247.556157
+2024-12-03 09:12:38,543 - INFO - wrote df_eigs to file: df_eigs.bed1771c-394c-44e6-93e3-ca41732326d2.bin
+2024-12-03 09:12:38,543 - INFO - deleting file fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.
+2024-12-03 09:12:38,544 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 09:12:38,549 - INFO - this script has been running for 1.39 hours.
+2024-12-03 09:12:38,549 - INFO - task UUID: eadd62e9-ee3d-4193-94de-7735a529edce...
+2024-12-03 09:12:38,549 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:12:38,550 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:12:38,550 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:12:38,551 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:12:38,552 - INFO - number of orbitals:  45
+2024-12-03 09:12:38,552 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:12:38,552 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:12:38,553 - INFO - moving on ...
+2024-12-03 09:12:38,553 - INFO - task UUID: b900c4a3-fe87-4df7-96b7-2767ccdc1d56...
+2024-12-03 09:12:38,553 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:12:38,553 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:12:38,553 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:12:38,554 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:12:38,555 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:12:38,555 - INFO - number of supporting files: 1
+2024-12-03 09:12:38,556 - INFO - supporting data file UUID: e03635b0-a537-4a58-9f3e-c7114715e47d.
+2024-12-03 09:12:38,556 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz.
+2024-12-03 09:12:38,556 - INFO - assuming fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz is an FCIDUMP file.
+2024-12-03 09:12:38,560 - INFO - number of entries in Hamiltonian_features.csv:  72
+2024-12-03 09:12:38,561 - INFO - did NOT find instance_data_object_uuid e03635b0-a537-4a58-9f3e-c7114715e47d in database.
+2024-12-03 09:12:38,561 - INFO - Processing instance_data_object_uuid e03635b0-a537-4a58-9f3e-c7114715e47d ...
+2024-12-03 09:12:38,561 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz...
+2024-12-03 09:12:38,608 - INFO - Connected (version 2.0, client 0)
+2024-12-03 09:12:39,778 - INFO - Authentication (publickey) successful!
+2024-12-03 09:12:39,799 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 09:12:40,250 - INFO - [chan 0] sftp session closed.
+2024-12-03 09:12:40,251 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 09:12:40,251 - INFO - decompressing file fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz...
+2024-12-03 09:12:40,298 - INFO - this script has been running for 1.39 hours.
+2024-12-03 09:12:40,299 - INFO - ===============================================
+2024-12-03 09:12:40,299 - INFO - calculating Hamiltonian features...
+2024-12-03 09:12:40,299 - INFO - reading data from fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d
+2024-12-03 09:12:40,581 - INFO - finished reading FCIDUMP data.
+2024-12-03 09:12:40,581 - INFO - data['NORB']: 31
+2024-12-03 09:12:40,582 - INFO - len(data['H1']): 31
+2024-12-03 09:12:40,582 - INFO - ao2mo.restore...
+2024-12-03 09:12:40,583 - INFO - done.
+2024-12-03 09:12:40,584 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 09:12:40,584 - INFO - done.
+2024-12-03 09:12:40,584 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 09:16:29,680 - INFO - done.
+2024-12-03 09:16:29,680 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 09:16:47,958 - INFO - done.
+2024-12-03 09:16:47,958 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 09:16:49,390 - INFO - done.
+2024-12-03 09:16:49,390 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 09:16:49,475 - INFO - done.
+2024-12-03 09:16:49,475 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 09:16:49,476 - INFO - done.
+2024-12-03 09:16:49,476 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 09:16:49,476 - INFO - done.
+2024-12-03 09:16:49,606 - INFO - Hamiltonian features calculation run time (seconds): 249.306529
+2024-12-03 09:16:49,607 - INFO - wrote df_eigs to file: df_eigs.e03635b0-a537-4a58-9f3e-c7114715e47d.bin
+2024-12-03 09:16:49,607 - INFO - deleting file fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.
+2024-12-03 09:16:49,608 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 09:16:49,613 - INFO - this script has been running for 1.46 hours.
+2024-12-03 09:16:49,613 - INFO - task UUID: 7fc4c1d7-3469-40a3-9cd8-4354b6acf01d...
+2024-12-03 09:16:49,613 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:16:49,613 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:16:49,614 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:16:49,615 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:16:49,616 - INFO - number of orbitals:  45
+2024-12-03 09:16:49,616 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:16:49,616 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:16:49,616 - INFO - moving on ...
+2024-12-03 09:16:49,616 - INFO - task UUID: 09b81c3d-aee1-4bc3-98ce-a72da477b108...
+2024-12-03 09:16:49,616 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:16:49,617 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:16:49,617 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:16:49,618 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:16:49,619 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:16:49,619 - INFO - number of supporting files: 1
+2024-12-03 09:16:49,619 - INFO - supporting data file UUID: e701d53e-63fe-47f1-b727-39457c9207e6.
+2024-12-03 09:16:49,619 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz.
+2024-12-03 09:16:49,619 - INFO - assuming fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz is an FCIDUMP file.
+2024-12-03 09:16:49,624 - INFO - number of entries in Hamiltonian_features.csv:  73
+2024-12-03 09:16:49,624 - INFO - instance_data_object_uuid e701d53e-63fe-47f1-b727-39457c9207e6 is already in the feature database.  Skipping it!
+2024-12-03 09:16:49,625 - INFO - task UUID: 87d59f7c-e397-42dc-aa6e-00200d8697aa...
+2024-12-03 09:16:49,625 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:16:49,625 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:16:49,625 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:16:49,626 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:16:49,627 - INFO - number of orbitals:  39
+2024-12-03 09:16:49,627 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:16:49,627 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:16:49,628 - INFO - moving on ...
+2024-12-03 09:16:49,628 - INFO - parsing ../problem_instances/problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json
+2024-12-03 09:16:49,628 - INFO - problem_instance UUID: 02a8c4e9-9d15-4742-b4cc-7f47f69da0e5
+2024-12-03 09:16:49,628 - INFO - problem_instance short name: Cr_1
+2024-12-03 09:16:49,628 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 09:16:49,629 - INFO - task UUID: b24b71b9-971a-4aca-9fc0-7198d16ca9ed...
+2024-12-03 09:16:49,630 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:16:49,630 - INFO - number of orbitals:  54
+2024-12-03 09:16:49,630 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:16:49,631 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:16:49,631 - INFO - moving on ...
+2024-12-03 09:16:49,631 - INFO - task UUID: e604a906-55fa-4b3f-bf17-c24a30312b84...
+2024-12-03 09:16:49,632 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:16:49,632 - INFO - number of orbitals:  135
+2024-12-03 09:16:49,633 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:16:49,633 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:16:49,633 - INFO - moving on ...
+2024-12-03 09:16:49,633 - INFO - task UUID: f4b120e9-acd0-4c7c-89e2-cc082f52f5cf...
+2024-12-03 09:16:49,634 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:16:49,634 - INFO - number of orbitals:  88
+2024-12-03 09:16:49,635 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:16:49,635 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:16:49,635 - INFO - moving on ...
+2024-12-03 09:16:49,635 - INFO - parsing ../problem_instances/problem_instance.ru_macho.b78a10f2-ce8a-43c0-69ec-4cf666d8e85c.json
+2024-12-03 09:16:49,635 - INFO - problem_instance UUID: b78a10f2-ce8a-43c0-69ec-4cf666d8e85c
+2024-12-03 09:16:49,635 - INFO - problem_instance short name: ru_macho
+2024-12-03 09:16:49,636 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-03 09:16:49,636 - INFO - task UUID: 4357d5bb-ed2b-466a-947b-e868afb81d3d...
+2024-12-03 09:16:49,636 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:16:49,636 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:16:49,636 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:16:49,637 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:16:49,638 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:16:49,638 - INFO - number of supporting files: 1
+2024-12-03 09:16:49,638 - INFO - supporting data file UUID: 1dc29784-ab7f-45a1-9821-31fea4363d74.
+2024-12-03 09:16:49,639 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz.
+2024-12-03 09:16:49,639 - INFO - assuming fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz is an FCIDUMP file.
+2024-12-03 09:16:49,643 - INFO - number of entries in Hamiltonian_features.csv:  73
+2024-12-03 09:16:49,644 - INFO - instance_data_object_uuid 1dc29784-ab7f-45a1-9821-31fea4363d74 is already in the feature database.  Skipping it!
+2024-12-03 09:16:49,644 - INFO - task UUID: b164af91-a758-445c-8e78-610ffd2ad795...
+2024-12-03 09:16:49,644 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:16:49,644 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:16:49,644 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:16:49,646 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:16:49,646 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:16:49,647 - INFO - number of supporting files: 1
+2024-12-03 09:16:49,647 - INFO - supporting data file UUID: 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.
+2024-12-03 09:16:49,647 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz.
+2024-12-03 09:16:49,647 - INFO - assuming fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz is an FCIDUMP file.
+2024-12-03 09:16:49,651 - INFO - number of entries in Hamiltonian_features.csv:  73
+2024-12-03 09:16:49,652 - INFO - instance_data_object_uuid 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2 is already in the feature database.  Skipping it!
+2024-12-03 09:16:49,652 - INFO - task UUID: 28bd4997-c04c-4914-9984-0101713041fe...
+2024-12-03 09:16:49,652 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:16:49,652 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:16:49,652 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:16:49,653 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:16:49,654 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:16:49,654 - INFO - number of supporting files: 1
+2024-12-03 09:16:49,654 - INFO - supporting data file UUID: 587f69a8-4295-4d6d-811e-0eacfbc5f6dd.
+2024-12-03 09:16:49,655 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz.
+2024-12-03 09:16:49,655 - INFO - assuming fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz is an FCIDUMP file.
+2024-12-03 09:16:49,659 - INFO - number of entries in Hamiltonian_features.csv:  73
+2024-12-03 09:16:49,659 - INFO - instance_data_object_uuid 587f69a8-4295-4d6d-811e-0eacfbc5f6dd is already in the feature database.  Skipping it!
+2024-12-03 09:16:49,660 - INFO - task UUID: dcf2b441-b297-4a89-ae18-5778ec2d674d...
+2024-12-03 09:16:49,660 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:16:49,660 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:16:49,660 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:16:49,661 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:16:49,662 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:16:49,662 - INFO - number of supporting files: 1
+2024-12-03 09:16:49,662 - INFO - supporting data file UUID: 46aea10c-d57f-4133-9837-3c57d474d9a2.
+2024-12-03 09:16:49,662 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz.
+2024-12-03 09:16:49,662 - INFO - assuming fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz is an FCIDUMP file.
+2024-12-03 09:16:49,667 - INFO - number of entries in Hamiltonian_features.csv:  73
+2024-12-03 09:16:49,667 - INFO - instance_data_object_uuid 46aea10c-d57f-4133-9837-3c57d474d9a2 is already in the feature database.  Skipping it!
+2024-12-03 09:16:49,667 - INFO - task UUID: 6346b7fe-a4a5-4b10-a79b-706d4339923e...
+2024-12-03 09:16:49,668 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:16:49,668 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:16:49,668 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:16:49,669 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:16:49,670 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:16:49,670 - INFO - number of supporting files: 1
+2024-12-03 09:16:49,670 - INFO - supporting data file UUID: 496aaf89-2cdf-43cf-8b25-246e915cc8b5.
+2024-12-03 09:16:49,670 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz.
+2024-12-03 09:16:49,670 - INFO - assuming fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz is an FCIDUMP file.
+2024-12-03 09:16:49,675 - INFO - number of entries in Hamiltonian_features.csv:  73
+2024-12-03 09:16:49,675 - INFO - did NOT find instance_data_object_uuid 496aaf89-2cdf-43cf-8b25-246e915cc8b5 in database.
+2024-12-03 09:16:49,675 - INFO - Processing instance_data_object_uuid 496aaf89-2cdf-43cf-8b25-246e915cc8b5 ...
+2024-12-03 09:16:49,675 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz...
+2024-12-03 09:16:49,721 - INFO - Connected (version 2.0, client 0)
+2024-12-03 09:16:50,229 - INFO - Authentication (publickey) successful!
+2024-12-03 09:16:50,250 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 09:16:50,470 - INFO - [chan 0] sftp session closed.
+2024-12-03 09:16:50,471 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 09:16:50,471 - INFO - decompressing file fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz...
+2024-12-03 09:16:50,522 - INFO - this script has been running for 1.46 hours.
+2024-12-03 09:16:50,523 - INFO - ===============================================
+2024-12-03 09:16:50,523 - INFO - calculating Hamiltonian features...
+2024-12-03 09:16:50,523 - INFO - reading data from fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5
+2024-12-03 09:16:50,840 - INFO - finished reading FCIDUMP data.
+2024-12-03 09:16:50,841 - INFO - data['NORB']: 33
+2024-12-03 09:16:50,841 - INFO - len(data['H1']): 33
+2024-12-03 09:16:50,841 - INFO - ao2mo.restore...
+2024-12-03 09:16:50,843 - INFO - done.
+2024-12-03 09:16:50,843 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 09:16:50,844 - INFO - done.
+2024-12-03 09:16:50,844 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 09:21:39,889 - INFO - done.
+2024-12-03 09:21:39,889 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 09:22:03,396 - INFO - done.
+2024-12-03 09:22:03,396 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 09:22:05,193 - INFO - done.
+2024-12-03 09:22:05,194 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 09:22:05,302 - INFO - done.
+2024-12-03 09:22:05,302 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 09:22:05,302 - INFO - done.
+2024-12-03 09:22:05,302 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 09:22:05,303 - INFO - done.
+2024-12-03 09:22:05,470 - INFO - Hamiltonian features calculation run time (seconds): 314.946763
+2024-12-03 09:22:05,470 - INFO - wrote df_eigs to file: df_eigs.496aaf89-2cdf-43cf-8b25-246e915cc8b5.bin
+2024-12-03 09:22:05,470 - INFO - deleting file fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.
+2024-12-03 09:22:05,471 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 09:22:05,476 - INFO - this script has been running for 1.55 hours.
+2024-12-03 09:22:05,476 - INFO - task UUID: 68db6781-dd54-43c4-b667-7b754c4d5cdb...
+2024-12-03 09:22:05,476 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:22:05,477 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:22:05,477 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:22:05,478 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:22:05,479 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:22:05,479 - INFO - number of supporting files: 1
+2024-12-03 09:22:05,479 - INFO - supporting data file UUID: 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.
+2024-12-03 09:22:05,479 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz.
+2024-12-03 09:22:05,479 - INFO - assuming fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz is an FCIDUMP file.
+2024-12-03 09:22:05,483 - INFO - number of entries in Hamiltonian_features.csv:  74
+2024-12-03 09:22:05,484 - INFO - instance_data_object_uuid 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7 is already in the feature database.  Skipping it!
+2024-12-03 09:22:05,484 - INFO - task UUID: d3ecd428-ee03-4d8b-aa14-af4d935781ed...
+2024-12-03 09:22:05,484 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:22:05,484 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:22:05,484 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:22:05,485 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:22:05,486 - INFO - number of orbitals:  45
+2024-12-03 09:22:05,486 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:22:05,486 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:22:05,486 - INFO - moving on ...
+2024-12-03 09:22:05,486 - INFO - task UUID: 89253c8f-0f01-4046-a138-1bada22f0a6a...
+2024-12-03 09:22:05,486 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:22:05,486 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:22:05,486 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:22:05,487 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:22:05,488 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:22:05,488 - INFO - number of supporting files: 1
+2024-12-03 09:22:05,488 - INFO - supporting data file UUID: d7bea809-6e34-49f8-8daf-8d728dd18268.
+2024-12-03 09:22:05,488 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz.
+2024-12-03 09:22:05,488 - INFO - assuming fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz is an FCIDUMP file.
+2024-12-03 09:22:05,492 - INFO - number of entries in Hamiltonian_features.csv:  74
+2024-12-03 09:22:05,492 - INFO - instance_data_object_uuid d7bea809-6e34-49f8-8daf-8d728dd18268 is already in the feature database.  Skipping it!
+2024-12-03 09:22:05,493 - INFO - task UUID: 842d2152-2f91-4dce-b088-7ed26afb2381...
+2024-12-03 09:22:05,493 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:22:05,493 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:22:05,493 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:22:05,494 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:22:05,495 - INFO - number of orbitals:  42
+2024-12-03 09:22:05,495 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:22:05,495 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:22:05,495 - INFO - moving on ...
+2024-12-03 09:22:05,495 - INFO - parsing ../problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json
+2024-12-03 09:22:05,495 - INFO - problem_instance UUID: 3f141f05-532b-478d-b38a-2ae07baadc88
+2024-12-03 09:22:05,495 - INFO - problem_instance short name: na_cl_0
+2024-12-03 09:22:05,495 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 09:22:05,495 - INFO - task UUID: da831b60-89ce-4c01-96f9-c9f8a4512aab...
+2024-12-03 09:22:05,496 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:22:05,497 - INFO - number of orbitals:  36
+2024-12-03 09:22:05,497 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:22:05,497 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:22:05,497 - INFO - moving on ...
+2024-12-03 09:22:05,497 - INFO - task UUID: a2f9649f-0f47-4a5d-a6a7-b0bebc848797...
+2024-12-03 09:22:05,498 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:22:05,498 - INFO - number of orbitals:  118
+2024-12-03 09:22:05,498 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:22:05,498 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:22:05,498 - INFO - moving on ...
+2024-12-03 09:22:05,498 - INFO - task UUID: 01ec60f7-d38a-4c33-a498-659a388e10ee...
+2024-12-03 09:22:05,499 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:22:05,499 - INFO - number of orbitals:  68
+2024-12-03 09:22:05,499 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:22:05,500 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:22:05,500 - INFO - moving on ...
+2024-12-03 09:22:05,500 - INFO - parsing ../problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json
+2024-12-03 09:22:05,500 - INFO - problem_instance UUID: 19cada59-64cc-466c-8809-782a4f574dcc
+2024-12-03 09:22:05,500 - INFO - problem_instance short name: be_0
+2024-12-03 09:22:05,500 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 09:22:05,500 - INFO - task UUID: 3fb92ecd-bcbc-43dd-9f29-aa56ea646b75...
+2024-12-03 09:22:05,501 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:22:05,501 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:22:05,501 - INFO - number of supporting files: 2
+2024-12-03 09:22:05,501 - INFO - supporting data file UUID: cc2b3628-dc13-4a95-8765-37211a995068.
+2024-12-03 09:22:05,501 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz.
+2024-12-03 09:22:05,501 - INFO - assuming fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz is an FCIDUMP file.
+2024-12-03 09:22:05,506 - INFO - number of entries in Hamiltonian_features.csv:  74
+2024-12-03 09:22:05,506 - INFO - instance_data_object_uuid cc2b3628-dc13-4a95-8765-37211a995068 is already in the feature database.  Skipping it!
+2024-12-03 09:22:05,506 - INFO - supporting data file UUID: 79b642b0-4c36-4be3-813f-815ff5d4b99b.
+2024-12-03 09:22:05,506 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk.
+2024-12-03 09:22:05,506 - INFO - assuming be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 09:22:05,506 - INFO - task UUID: afdc2f74-eb52-41ae-b72a-30e5a4c07013...
+2024-12-03 09:22:05,507 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:22:05,508 - INFO - number of orbitals:  55
+2024-12-03 09:22:05,508 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:22:05,508 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:22:05,508 - INFO - moving on ...
+2024-12-03 09:22:05,508 - INFO - task UUID: 543e2ed4-a12d-495b-a246-1e4d905ad4a3...
+2024-12-03 09:22:05,509 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:22:05,509 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:22:05,509 - INFO - number of supporting files: 2
+2024-12-03 09:22:05,509 - INFO - supporting data file UUID: fdc83bd0-c9bd-47da-abee-99b743b36494.
+2024-12-03 09:22:05,509 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz.
+2024-12-03 09:22:05,509 - INFO - assuming fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz is an FCIDUMP file.
+2024-12-03 09:22:05,514 - INFO - number of entries in Hamiltonian_features.csv:  74
+2024-12-03 09:22:05,514 - INFO - instance_data_object_uuid fdc83bd0-c9bd-47da-abee-99b743b36494 is already in the feature database.  Skipping it!
+2024-12-03 09:22:05,514 - INFO - supporting data file UUID: fedfefb8-56ab-4bf5-8607-fe3950fd5962.
+2024-12-03 09:22:05,514 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk.
+2024-12-03 09:22:05,514 - INFO - assuming be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 09:22:05,514 - INFO - parsing ../problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json
+2024-12-03 09:22:05,514 - INFO - problem_instance UUID: 0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57
+2024-12-03 09:22:05,514 - INFO - problem_instance short name: p_h3_0
+2024-12-03 09:22:05,514 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 09:22:05,514 - INFO - task UUID: af399f2b-a4f8-4fec-aca2-7c126ed989a5...
+2024-12-03 09:22:05,515 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:22:05,516 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:22:05,516 - INFO - number of supporting files: 2
+2024-12-03 09:22:05,516 - INFO - supporting data file UUID: 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.
+2024-12-03 09:22:05,516 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz.
+2024-12-03 09:22:05,516 - INFO - assuming fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz is an FCIDUMP file.
+2024-12-03 09:22:05,520 - INFO - number of entries in Hamiltonian_features.csv:  74
+2024-12-03 09:22:05,520 - INFO - did NOT find instance_data_object_uuid 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1 in database.
+2024-12-03 09:22:05,520 - INFO - Processing instance_data_object_uuid 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1 ...
+2024-12-03 09:22:05,520 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz...
+2024-12-03 09:22:05,564 - INFO - Connected (version 2.0, client 0)
+2024-12-03 09:22:06,081 - INFO - Authentication (publickey) successful!
+2024-12-03 09:22:06,100 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 09:22:06,282 - INFO - [chan 0] sftp session closed.
+2024-12-03 09:22:06,282 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 09:22:06,282 - INFO - decompressing file fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz...
+2024-12-03 09:22:06,364 - INFO - this script has been running for 1.55 hours.
+2024-12-03 09:22:06,364 - INFO - ===============================================
+2024-12-03 09:22:06,364 - INFO - calculating Hamiltonian features...
+2024-12-03 09:22:06,364 - INFO - reading data from fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1
+2024-12-03 09:22:07,037 - INFO - finished reading FCIDUMP data.
+2024-12-03 09:22:07,037 - INFO - data['NORB']: 33
+2024-12-03 09:22:07,037 - INFO - len(data['H1']): 33
+2024-12-03 09:22:07,037 - INFO - ao2mo.restore...
+2024-12-03 09:22:07,040 - INFO - done.
+2024-12-03 09:22:07,040 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 09:22:07,040 - INFO - done.
+2024-12-03 09:22:07,040 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 09:26:33,841 - INFO - done.
+2024-12-03 09:26:33,841 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 09:26:52,520 - INFO - done.
+2024-12-03 09:26:52,520 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 09:26:53,945 - INFO - done.
+2024-12-03 09:26:53,945 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 09:26:54,045 - INFO - done.
+2024-12-03 09:26:54,045 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 09:26:54,045 - INFO - done.
+2024-12-03 09:26:54,045 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 09:26:54,045 - INFO - done.
+2024-12-03 09:26:54,184 - INFO - Hamiltonian features calculation run time (seconds): 287.819435
+2024-12-03 09:26:54,184 - INFO - wrote df_eigs to file: df_eigs.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.bin
+2024-12-03 09:26:54,184 - INFO - deleting file fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.
+2024-12-03 09:26:54,186 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 09:26:54,190 - INFO - this script has been running for 1.63 hours.
+2024-12-03 09:26:54,190 - INFO - supporting data file UUID: e7dafb07-2975-4414-9924-2f8037778aee.
+2024-12-03 09:26:54,190 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk.
+2024-12-03 09:26:54,190 - INFO - assuming p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 09:26:54,190 - INFO - task UUID: 819ff18a-5aad-46df-83ef-bd209e44936b...
+2024-12-03 09:26:54,191 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:26:54,192 - INFO - number of orbitals:  76
+2024-12-03 09:26:54,192 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:26:54,192 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:26:54,192 - INFO - moving on ...
+2024-12-03 09:26:54,192 - INFO - parsing ../problem_instances/problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json
+2024-12-03 09:26:54,192 - INFO - problem_instance UUID: a14a1e28-71c5-4e23-bf6e-dd9662a6df58
+2024-12-03 09:26:54,192 - INFO - problem_instance short name: V_0
+2024-12-03 09:26:54,192 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 09:26:54,192 - INFO - task UUID: 0f0c8766-4bf5-4c1e-991a-9dafe9bc8f27...
+2024-12-03 09:26:54,193 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:26:54,193 - INFO - number of orbitals:  54
+2024-12-03 09:26:54,194 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:26:54,194 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:26:54,194 - INFO - moving on ...
+2024-12-03 09:26:54,194 - INFO - task UUID: 338f4b6e-775c-413b-a508-9132659ebbc3...
+2024-12-03 09:26:54,195 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:26:54,195 - INFO - number of orbitals:  88
+2024-12-03 09:26:54,195 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:26:54,195 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:26:54,195 - INFO - moving on ...
+2024-12-03 09:26:54,195 - INFO - parsing ../problem_instances/problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json
+2024-12-03 09:26:54,195 - INFO - problem_instance UUID: 55d0ed82-0560-4448-8459-c2ba00654d9d
+2024-12-03 09:26:54,195 - INFO - problem_instance short name: FeO_0
+2024-12-03 09:26:54,195 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 09:26:54,195 - INFO - task UUID: b8344eb5-f574-4198-b917-8312240ba288...
+2024-12-03 09:26:54,196 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:26:54,196 - INFO - number of orbitals:  76
+2024-12-03 09:26:54,196 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:26:54,196 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:26:54,196 - INFO - moving on ...
+2024-12-03 09:26:54,196 - INFO - parsing ../problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json
+2024-12-03 09:26:54,197 - INFO - problem_instance UUID: edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76
+2024-12-03 09:26:54,197 - INFO - problem_instance short name: na2_0
+2024-12-03 09:26:54,197 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 09:26:54,197 - INFO - task UUID: 4fb7e994-8e7a-4acd-86d4-bb52db824cfc...
+2024-12-03 09:26:54,198 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:26:54,198 - INFO - number of orbitals:  36
+2024-12-03 09:26:54,198 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:26:54,198 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:26:54,198 - INFO - moving on ...
+2024-12-03 09:26:54,198 - INFO - task UUID: f96de7fe-5c88-4083-8c48-72bc094cccfd...
+2024-12-03 09:26:54,199 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:26:54,199 - INFO - number of orbitals:  118
+2024-12-03 09:26:54,199 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:26:54,199 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:26:54,199 - INFO - moving on ...
+2024-12-03 09:26:54,199 - INFO - task UUID: 620e9ff4-07bf-4767-9237-d39aa659b8e5...
+2024-12-03 09:26:54,200 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:26:54,201 - INFO - number of orbitals:  68
+2024-12-03 09:26:54,201 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:26:54,201 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:26:54,201 - INFO - moving on ...
+2024-12-03 09:26:54,201 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
+2024-12-03 09:26:54,201 - INFO - problem_instance UUID: 00043d56-ed63-4266-907c-99c95c51b9db
+2024-12-03 09:26:54,201 - INFO - problem_instance short name: planted_solution_0002
+2024-12-03 09:26:54,201 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 09:26:54,201 - INFO - task UUID: 0deae366-42de-4081-914d-db85c6b47168...
+2024-12-03 09:26:54,202 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:26:54,202 - INFO - number of orbitals:  69
+2024-12-03 09:26:54,202 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:26:54,202 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:26:54,202 - INFO - moving on ...
+2024-12-03 09:26:54,202 - INFO - parsing ../problem_instances/problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json
+2024-12-03 09:26:54,202 - INFO - problem_instance UUID: 1d0b8322-24b3-407a-8246-07444bb020be
+2024-12-03 09:26:54,203 - INFO - problem_instance short name: s_o2_0
+2024-12-03 09:26:54,203 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 09:26:54,203 - INFO - task UUID: c7cd47fa-1bbd-4859-a0c8-3fd5c287c6db...
+2024-12-03 09:26:54,204 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:26:54,204 - INFO - number of orbitals:  46
+2024-12-03 09:26:54,204 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:26:54,204 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:26:54,204 - INFO - moving on ...
+2024-12-03 09:26:54,204 - INFO - task UUID: 84243fc5-4284-4393-bb1d-b73bf600eb26...
+2024-12-03 09:26:54,205 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:26:54,205 - INFO - number of orbitals:  94
+2024-12-03 09:26:54,205 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:26:54,205 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:26:54,205 - INFO - moving on ...
+2024-12-03 09:26:54,205 - INFO - parsing ../problem_instances/problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json
+2024-12-03 09:26:54,205 - INFO - problem_instance UUID: f90280cc-c860-4ff1-a9ec-4841cec989f7
+2024-12-03 09:26:54,205 - INFO - problem_instance short name: c_s_0
+2024-12-03 09:26:54,205 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 09:26:54,205 - INFO - task UUID: 886855d3-f1a7-4004-a736-417360e81d0a...
+2024-12-03 09:26:54,206 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:26:54,207 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:26:54,207 - INFO - number of supporting files: 2
+2024-12-03 09:26:54,207 - INFO - supporting data file UUID: 1c5f7390-3d26-4730-addd-b0fbd7591169.
+2024-12-03 09:26:54,207 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz.
+2024-12-03 09:26:54,207 - INFO - assuming fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz is an FCIDUMP file.
+2024-12-03 09:26:54,211 - INFO - number of entries in Hamiltonian_features.csv:  75
+2024-12-03 09:26:54,212 - INFO - did NOT find instance_data_object_uuid 1c5f7390-3d26-4730-addd-b0fbd7591169 in database.
+2024-12-03 09:26:54,212 - INFO - Processing instance_data_object_uuid 1c5f7390-3d26-4730-addd-b0fbd7591169 ...
+2024-12-03 09:26:54,212 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz...
+2024-12-03 09:26:54,256 - INFO - Connected (version 2.0, client 0)
+2024-12-03 09:26:54,793 - INFO - Authentication (publickey) successful!
+2024-12-03 09:26:54,816 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 09:26:55,335 - INFO - [chan 0] sftp session closed.
+2024-12-03 09:26:55,335 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 09:26:55,335 - INFO - decompressing file fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz...
+2024-12-03 09:26:55,418 - INFO - this script has been running for 1.63 hours.
+2024-12-03 09:26:55,418 - INFO - ===============================================
+2024-12-03 09:26:55,418 - INFO - calculating Hamiltonian features...
+2024-12-03 09:26:55,419 - INFO - reading data from fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169
+2024-12-03 09:26:55,996 - INFO - finished reading FCIDUMP data.
+2024-12-03 09:26:55,996 - INFO - data['NORB']: 32
+2024-12-03 09:26:55,996 - INFO - len(data['H1']): 32
+2024-12-03 09:26:55,996 - INFO - ao2mo.restore...
+2024-12-03 09:26:55,998 - INFO - done.
+2024-12-03 09:26:55,998 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 09:26:55,998 - INFO - done.
+2024-12-03 09:26:55,998 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 09:31:01,756 - INFO - done.
+2024-12-03 09:31:01,756 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 09:31:19,695 - INFO - done.
+2024-12-03 09:31:19,695 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 09:31:20,916 - INFO - done.
+2024-12-03 09:31:20,916 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 09:31:21,023 - INFO - done.
+2024-12-03 09:31:21,023 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 09:31:21,024 - INFO - done.
+2024-12-03 09:31:21,024 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 09:31:21,024 - INFO - done.
+2024-12-03 09:31:21,153 - INFO - Hamiltonian features calculation run time (seconds): 265.734457
+2024-12-03 09:31:21,154 - INFO - wrote df_eigs to file: df_eigs.1c5f7390-3d26-4730-addd-b0fbd7591169.bin
+2024-12-03 09:31:21,154 - INFO - deleting file fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.
+2024-12-03 09:31:21,156 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 09:31:21,160 - INFO - this script has been running for 1.70 hours.
+2024-12-03 09:31:21,161 - INFO - supporting data file UUID: 402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.
+2024-12-03 09:31:21,161 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk.
+2024-12-03 09:31:21,161 - INFO - assuming c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 09:31:21,161 - INFO - task UUID: 57830810-1133-4c19-9a19-30183dd86a9f...
+2024-12-03 09:31:21,163 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:31:21,163 - INFO - number of orbitals:  64
+2024-12-03 09:31:21,164 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:31:21,164 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:31:21,164 - INFO - moving on ...
+2024-12-03 09:31:21,165 - INFO - parsing ../problem_instances/problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json
+2024-12-03 09:31:21,165 - INFO - problem_instance UUID: 2e61ba35-b6b0-42b5-b3e8-d25bd83145ba
+2024-12-03 09:31:21,165 - INFO - problem_instance short name: p2_0
+2024-12-03 09:31:21,165 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 09:31:21,166 - INFO - task UUID: 084acde0-d1c7-4721-aa45-acb4832e0998...
+2024-12-03 09:31:21,167 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:31:21,168 - INFO - number of orbitals:  36
+2024-12-03 09:31:21,168 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:31:21,168 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:31:21,168 - INFO - moving on ...
+2024-12-03 09:31:21,169 - INFO - task UUID: e61df0de-0a97-4204-9fb9-3995c30d7999...
+2024-12-03 09:31:21,170 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:31:21,170 - INFO - number of orbitals:  118
+2024-12-03 09:31:21,171 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:31:21,171 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:31:21,171 - INFO - moving on ...
+2024-12-03 09:31:21,172 - INFO - task UUID: 23a06c81-be81-4f88-98ab-9e7030c909ef...
+2024-12-03 09:31:21,173 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:31:21,173 - INFO - number of orbitals:  68
+2024-12-03 09:31:21,174 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 09:31:21,174 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:31:21,174 - INFO - moving on ...
+2024-12-03 09:31:21,175 - INFO - parsing ../problem_instances/problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json
+2024-12-03 09:31:21,175 - INFO - problem_instance UUID: 05abb33d-ecea-406f-8832-31a814b26dfd
+2024-12-03 09:31:21,175 - INFO - problem_instance short name: Fe_0
+2024-12-03 09:31:21,176 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 09:31:21,176 - INFO - task UUID: 5b8f4746-a08b-4ec5-92e2-ce55cc2fdb75...
+2024-12-03 09:31:21,177 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:31:21,178 - INFO - number of orbitals:  54
+2024-12-03 09:31:21,178 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:31:21,178 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:31:21,178 - INFO - moving on ...
+2024-12-03 09:31:21,179 - INFO - task UUID: c63f5f9b-ee73-4887-949b-dd1e74c31874...
+2024-12-03 09:31:21,180 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:31:21,180 - INFO - number of orbitals:  88
+2024-12-03 09:31:21,180 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:31:21,181 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:31:21,181 - INFO - moving on ...
+2024-12-03 09:31:21,181 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
+2024-12-03 09:31:21,182 - INFO - problem_instance UUID: a37c86c0-1937-4f05-83ab-08a5fd104b7e
+2024-12-03 09:31:21,182 - INFO - problem_instance short name: planted_solution_0003
+2024-12-03 09:31:21,182 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 09:31:21,182 - INFO - task UUID: 472bbfb1-c081-4df6-b966-32ce1194ab8c...
+2024-12-03 09:31:21,183 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:31:21,183 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:31:21,183 - INFO - number of supporting files: 1
+2024-12-03 09:31:21,183 - INFO - supporting data file UUID: efddd28a-383d-4929-9335-22e54ba2ffbe.
+2024-12-03 09:31:21,183 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz.
+2024-12-03 09:31:21,183 - INFO - assuming fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz is an FCIDUMP file.
+2024-12-03 09:31:21,188 - INFO - number of entries in Hamiltonian_features.csv:  76
+2024-12-03 09:31:21,188 - INFO - instance_data_object_uuid efddd28a-383d-4929-9335-22e54ba2ffbe is already in the feature database.  Skipping it!
+2024-12-03 09:31:21,188 - INFO - parsing ../problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json
+2024-12-03 09:31:21,188 - INFO - problem_instance UUID: b1c5ac4e-9b94-4e89-9557-da2026933172
+2024-12-03 09:31:21,188 - INFO - problem_instance short name: c2_h6_0
+2024-12-03 09:31:21,188 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 09:31:21,188 - INFO - task UUID: 15a25e30-cba9-4f63-80a6-ef95a8c79d41...
+2024-12-03 09:31:21,189 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:31:21,189 - INFO - number of orbitals:  58
+2024-12-03 09:31:21,189 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:31:21,189 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:31:21,189 - INFO - moving on ...
+2024-12-03 09:31:21,189 - INFO - parsing ../problem_instances/problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json
+2024-12-03 09:31:21,190 - INFO - problem_instance UUID: 67f72316-2262-44fb-8c0a-e159e1cd0cf0
+2024-12-03 09:31:21,190 - INFO - problem_instance short name: Sc_0
+2024-12-03 09:31:21,190 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 09:31:21,190 - INFO - task UUID: fb87d637-aaab-4e8f-8898-4ecca8bd0fe0...
+2024-12-03 09:31:21,191 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:31:21,191 - INFO - number of orbitals:  54
+2024-12-03 09:31:21,191 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:31:21,191 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:31:21,191 - INFO - moving on ...
+2024-12-03 09:31:21,191 - INFO - task UUID: 96c6a0d7-8a1e-4189-a934-833b80ade346...
+2024-12-03 09:31:21,192 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:31:21,192 - INFO - number of orbitals:  135
+2024-12-03 09:31:21,192 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:31:21,192 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:31:21,192 - INFO - moving on ...
+2024-12-03 09:31:21,192 - INFO - task UUID: dc1da839-0ccc-434c-bf9c-a3874ffc3b1c...
+2024-12-03 09:31:21,193 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:31:21,193 - INFO - number of orbitals:  88
+2024-12-03 09:31:21,193 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:31:21,193 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:31:21,193 - INFO - moving on ...
+2024-12-03 09:31:21,193 - INFO - parsing ../problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json
+2024-12-03 09:31:21,194 - INFO - problem_instance UUID: a0a07bfe-aac2-4d61-9425-009953899b3b
+2024-12-03 09:31:21,194 - INFO - problem_instance short name: si_h2_singlet_0
+2024-12-03 09:31:21,194 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 09:31:21,194 - INFO - task UUID: 240f7830-f4e1-4301-b0af-ab8936851796...
+2024-12-03 09:31:21,195 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:31:21,195 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:31:21,195 - INFO - number of supporting files: 2
+2024-12-03 09:31:21,195 - INFO - supporting data file UUID: 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.
+2024-12-03 09:31:21,195 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz.
+2024-12-03 09:31:21,195 - INFO - assuming fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz is an FCIDUMP file.
+2024-12-03 09:31:21,199 - INFO - number of entries in Hamiltonian_features.csv:  76
+2024-12-03 09:31:21,200 - INFO - instance_data_object_uuid 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d is already in the feature database.  Skipping it!
+2024-12-03 09:31:21,200 - INFO - supporting data file UUID: d08c3329-01e1-46ce-b57b-25dfe315271e.
+2024-12-03 09:31:21,200 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk.
+2024-12-03 09:31:21,200 - INFO - assuming si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 09:31:21,200 - INFO - task UUID: 50de76ad-110a-4c09-836a-64cc60c87f9a...
+2024-12-03 09:31:21,201 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:31:21,201 - INFO - number of orbitals:  119
+2024-12-03 09:31:21,201 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:31:21,201 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:31:21,201 - INFO - moving on ...
+2024-12-03 09:31:21,201 - INFO - task UUID: 5e1dcd34-1373-4f34-b9df-d738a8cf4db6...
+2024-12-03 09:31:21,202 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:31:21,202 - INFO - number of orbitals:  62
+2024-12-03 09:31:21,202 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:31:21,202 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:31:21,202 - INFO - moving on ...
+2024-12-03 09:31:21,202 - INFO - parsing ../problem_instances/problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json
+2024-12-03 09:31:21,202 - INFO - problem_instance UUID: 208f2e50-2b56-4e72-815a-cba5cec1264c
+2024-12-03 09:31:21,202 - INFO - problem_instance short name: h2_s_0
+2024-12-03 09:31:21,202 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 09:31:21,202 - INFO - task UUID: f2f09d9f-8328-4d4a-ba91-089f9e56bf0d...
+2024-12-03 09:31:21,203 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:31:21,204 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:31:21,204 - INFO - number of supporting files: 2
+2024-12-03 09:31:21,204 - INFO - supporting data file UUID: 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.
+2024-12-03 09:31:21,204 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz.
+2024-12-03 09:31:21,204 - INFO - assuming fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz is an FCIDUMP file.
+2024-12-03 09:31:21,208 - INFO - number of entries in Hamiltonian_features.csv:  76
+2024-12-03 09:31:21,209 - INFO - instance_data_object_uuid 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9 is already in the feature database.  Skipping it!
+2024-12-03 09:31:21,209 - INFO - supporting data file UUID: b28fc567-776a-49e9-b537-f885125f2e41.
+2024-12-03 09:31:21,209 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk.
+2024-12-03 09:31:21,209 - INFO - assuming h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 09:31:21,209 - INFO - task UUID: 3d5186f9-82b3-4de0-9bc1-242d7bdb678a...
+2024-12-03 09:31:21,210 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:31:21,210 - INFO - number of orbitals:  119
+2024-12-03 09:31:21,210 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:31:21,210 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:31:21,210 - INFO - moving on ...
+2024-12-03 09:31:21,210 - INFO - task UUID: ec0baf59-05f5-49df-b5e5-8f887d822a10...
+2024-12-03 09:31:21,211 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:31:21,212 - INFO - number of orbitals:  62
+2024-12-03 09:31:21,212 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:31:21,212 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:31:21,212 - INFO - moving on ...
+2024-12-03 09:31:21,212 - INFO - parsing ../problem_instances/problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json
+2024-12-03 09:31:21,212 - INFO - problem_instance UUID: 8846a90e-96cb-4bc3-ad06-5388212f728e
+2024-12-03 09:31:21,212 - INFO - problem_instance short name: h_c_n_0
+2024-12-03 09:31:21,212 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 09:31:21,212 - INFO - task UUID: 94db0c2c-89f6-4c3d-b886-a3a6a2bdad1d...
+2024-12-03 09:31:21,213 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:31:21,213 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:31:21,213 - INFO - number of supporting files: 2
+2024-12-03 09:31:21,213 - INFO - supporting data file UUID: 8ab023ed-7cdf-49e6-87d9-369a13f2ac82.
+2024-12-03 09:31:21,213 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz.
+2024-12-03 09:31:21,213 - INFO - assuming fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz is an FCIDUMP file.
+2024-12-03 09:31:21,218 - INFO - number of entries in Hamiltonian_features.csv:  76
+2024-12-03 09:31:21,218 - INFO - instance_data_object_uuid 8ab023ed-7cdf-49e6-87d9-369a13f2ac82 is already in the feature database.  Skipping it!
+2024-12-03 09:31:21,218 - INFO - supporting data file UUID: 46053168-a236-4e18-a305-965bdce3e019.
+2024-12-03 09:31:21,218 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk.
+2024-12-03 09:31:21,218 - INFO - assuming h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 09:31:21,218 - INFO - task UUID: c5ef4702-fc8d-4168-b594-8d5872fdb523...
+2024-12-03 09:31:21,219 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:31:21,219 - INFO - number of orbitals:  74
+2024-12-03 09:31:21,219 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:31:21,219 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:31:21,219 - INFO - moving on ...
+2024-12-03 09:31:21,219 - INFO - parsing ../problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json
+2024-12-03 09:31:21,220 - INFO - problem_instance UUID: edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76
+2024-12-03 09:31:21,220 - INFO - problem_instance short name: na2_0
+2024-12-03 09:31:21,220 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 09:31:21,220 - INFO - task UUID: 4fb7e994-8e7a-4acd-86d4-bb52db824cfc...
+2024-12-03 09:31:21,221 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:31:21,221 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:31:21,221 - INFO - number of supporting files: 2
+2024-12-03 09:31:21,221 - INFO - supporting data file UUID: 4ceb8edc-937e-4cb6-9e42-51b6760b2557.
+2024-12-03 09:31:21,221 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz.
+2024-12-03 09:31:21,221 - INFO - assuming fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz is an FCIDUMP file.
+2024-12-03 09:31:21,225 - INFO - number of entries in Hamiltonian_features.csv:  76
+2024-12-03 09:31:21,226 - INFO - did NOT find instance_data_object_uuid 4ceb8edc-937e-4cb6-9e42-51b6760b2557 in database.
+2024-12-03 09:31:21,226 - INFO - Processing instance_data_object_uuid 4ceb8edc-937e-4cb6-9e42-51b6760b2557 ...
+2024-12-03 09:31:21,226 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz...
+2024-12-03 09:31:21,271 - INFO - Connected (version 2.0, client 0)
+2024-12-03 09:31:21,786 - INFO - Authentication (publickey) successful!
+2024-12-03 09:31:21,807 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 09:31:21,937 - INFO - [chan 0] sftp session closed.
+2024-12-03 09:31:21,938 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 09:31:21,938 - INFO - decompressing file fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz...
+2024-12-03 09:31:22,010 - INFO - this script has been running for 1.70 hours.
+2024-12-03 09:31:22,010 - INFO - ===============================================
+2024-12-03 09:31:22,010 - INFO - calculating Hamiltonian features...
+2024-12-03 09:31:22,010 - INFO - reading data from fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557
+2024-12-03 09:31:22,451 - INFO - finished reading FCIDUMP data.
+2024-12-03 09:31:22,452 - INFO - data['NORB']: 36
+2024-12-03 09:31:22,452 - INFO - len(data['H1']): 36
+2024-12-03 09:31:22,452 - INFO - ao2mo.restore...
+2024-12-03 09:31:22,454 - INFO - done.
+2024-12-03 09:31:22,455 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 09:31:22,455 - INFO - done.
+2024-12-03 09:31:22,455 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 09:34:14,982 - INFO - done.
+2024-12-03 09:34:14,983 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 09:34:22,392 - INFO - done.
+2024-12-03 09:34:22,392 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 09:34:22,909 - INFO - done.
+2024-12-03 09:34:22,910 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 09:34:23,062 - INFO - done.
+2024-12-03 09:34:23,062 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 09:34:23,063 - INFO - done.
+2024-12-03 09:34:23,063 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 09:34:23,064 - INFO - done.
+2024-12-03 09:34:23,143 - INFO - Hamiltonian features calculation run time (seconds): 181.132646
+2024-12-03 09:34:23,145 - INFO - wrote df_eigs to file: df_eigs.4ceb8edc-937e-4cb6-9e42-51b6760b2557.bin
+2024-12-03 09:34:23,145 - INFO - deleting file fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.
+2024-12-03 09:34:23,147 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 09:34:23,152 - INFO - this script has been running for 1.75 hours.
+2024-12-03 09:34:23,153 - INFO - supporting data file UUID: 2014a3d7-1779-4d85-810f-ab908557987f.
+2024-12-03 09:34:23,153 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk.
+2024-12-03 09:34:23,154 - INFO - assuming na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 09:34:23,154 - INFO - task UUID: f96de7fe-5c88-4083-8c48-72bc094cccfd...
+2024-12-03 09:34:23,156 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:34:23,157 - INFO - number of orbitals:  118
+2024-12-03 09:34:23,157 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:34:23,158 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:34:23,158 - INFO - moving on ...
+2024-12-03 09:34:23,158 - INFO - task UUID: 620e9ff4-07bf-4767-9237-d39aa659b8e5...
+2024-12-03 09:34:23,160 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:34:23,161 - INFO - number of orbitals:  68
+2024-12-03 09:34:23,161 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:34:23,162 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:34:23,162 - INFO - moving on ...
+2024-12-03 09:34:23,162 - INFO - parsing ../problem_instances/problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json
+2024-12-03 09:34:23,163 - INFO - problem_instance UUID: 0b91f99e-8de5-415d-a78e-f80e45d621ca
+2024-12-03 09:34:23,163 - INFO - problem_instance short name: TiO_0
+2024-12-03 09:34:23,164 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 09:34:23,164 - INFO - task UUID: 84aa9e2d-18e6-4689-9274-28e89ef44080...
+2024-12-03 09:34:23,166 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:34:23,166 - INFO - number of orbitals:  76
+2024-12-03 09:34:23,167 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:34:23,167 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:34:23,168 - INFO - moving on ...
+2024-12-03 09:34:23,168 - INFO - parsing ../problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json
+2024-12-03 09:34:23,169 - INFO - problem_instance UUID: 3987b2dd-25bc-44e2-b516-dbc3f670a9c3
+2024-12-03 09:34:23,170 - INFO - problem_instance short name: c_o2_0
+2024-12-03 09:34:23,170 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 09:34:23,170 - INFO - task UUID: 615c9d78-2b84-4c7b-ab6b-ba05b188f50a...
+2024-12-03 09:34:23,172 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:34:23,173 - INFO - number of orbitals:  42
+2024-12-03 09:34:23,173 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:34:23,174 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:34:23,174 - INFO - moving on ...
+2024-12-03 09:34:23,175 - INFO - task UUID: a091c1a1-bde2-4a83-bf58-5010f7a8e1d4...
+2024-12-03 09:34:23,176 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:34:23,177 - INFO - number of orbitals:  90
+2024-12-03 09:34:23,177 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:34:23,178 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:34:23,178 - INFO - moving on ...
+2024-12-03 09:34:23,178 - INFO - parsing ../problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json
+2024-12-03 09:34:23,179 - INFO - problem_instance UUID: 379781b8-5732-492e-9fca-6fad3fc3692a
+2024-12-03 09:34:23,179 - INFO - problem_instance short name: c_h3_cl_0
+2024-12-03 09:34:23,180 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 09:34:23,180 - INFO - task UUID: 0667179a-19eb-44b9-a544-dae8793fdc3f...
+2024-12-03 09:34:23,182 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:34:23,183 - INFO - number of orbitals:  47
+2024-12-03 09:34:23,183 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:34:23,184 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:34:23,184 - INFO - moving on ...
+2024-12-03 09:34:23,184 - INFO - task UUID: ae315bef-f3c6-4c84-93c5-0d8ab510ece3...
+2024-12-03 09:34:23,186 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:34:23,187 - INFO - number of orbitals:  106
+2024-12-03 09:34:23,187 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:34:23,188 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:34:23,188 - INFO - moving on ...
+2024-12-03 09:34:23,189 - INFO - parsing ../problem_instances/problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json
+2024-12-03 09:34:23,189 - INFO - problem_instance UUID: d5c7ab73-dfc1-499e-9027-601476004107
+2024-12-03 09:34:23,190 - INFO - problem_instance short name: Cu_1
+2024-12-03 09:34:23,190 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 09:34:23,191 - INFO - task UUID: 5f5fee92-5821-4d38-a54a-d204660f205f...
+2024-12-03 09:34:23,192 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:34:23,193 - INFO - number of orbitals:  54
+2024-12-03 09:34:23,193 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:34:23,193 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:34:23,194 - INFO - moving on ...
+2024-12-03 09:34:23,194 - INFO - task UUID: 1c7f5399-8982-4daf-81a5-7cef4e4588cc...
+2024-12-03 09:34:23,195 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:34:23,195 - INFO - number of orbitals:  88
+2024-12-03 09:34:23,195 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:34:23,195 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:34:23,195 - INFO - moving on ...
+2024-12-03 09:34:23,195 - INFO - parsing ../problem_instances/problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json
+2024-12-03 09:34:23,195 - INFO - problem_instance UUID: f1a6b508-75e8-4afb-9c81-fc61af11b523
+2024-12-03 09:34:23,195 - INFO - problem_instance short name: n2_h4_0
+2024-12-03 09:34:23,195 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 09:34:23,195 - INFO - task UUID: 828c931b-4d5a-486e-ba26-abb293c1ccef...
+2024-12-03 09:34:23,196 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:34:23,196 - INFO - number of orbitals:  48
+2024-12-03 09:34:23,196 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:34:23,197 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:34:23,197 - INFO - moving on ...
+2024-12-03 09:34:23,197 - INFO - parsing ../problem_instances/problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json
+2024-12-03 09:34:23,197 - INFO - problem_instance UUID: 1d0b8322-24b3-407a-8246-07444bb020be
+2024-12-03 09:34:23,197 - INFO - problem_instance short name: s_o2_0
+2024-12-03 09:34:23,197 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 09:34:23,197 - INFO - task UUID: c7cd47fa-1bbd-4859-a0c8-3fd5c287c6db...
+2024-12-03 09:34:23,198 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:34:23,198 - INFO - number of orbitals:  46
+2024-12-03 09:34:23,198 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:34:23,198 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:34:23,198 - INFO - moving on ...
+2024-12-03 09:34:23,198 - INFO - task UUID: 84243fc5-4284-4393-bb1d-b73bf600eb26...
+2024-12-03 09:34:23,199 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:34:23,199 - INFO - number of orbitals:  94
+2024-12-03 09:34:23,199 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:34:23,199 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:34:23,199 - INFO - moving on ...
+2024-12-03 09:34:23,199 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
+2024-12-03 09:34:23,199 - INFO - problem_instance UUID: 3d3b9e8a-7842-4ca1-bd82-eddb9804972d
+2024-12-03 09:34:23,199 - INFO - problem_instance short name: planted_solution_0001
+2024-12-03 09:34:23,199 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 09:34:23,200 - INFO - task UUID: be3812d3-5975-4736-8a23-96d64e50e66a...
+2024-12-03 09:34:23,200 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:34:23,201 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:34:23,201 - INFO - number of supporting files: 1
+2024-12-03 09:34:23,201 - INFO - supporting data file UUID: 3add17d8-cb86-4ae5-8474-96d272269d80.
+2024-12-03 09:34:23,201 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz.
+2024-12-03 09:34:23,201 - INFO - assuming fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz is an FCIDUMP file.
+2024-12-03 09:34:23,205 - INFO - number of entries in Hamiltonian_features.csv:  77
+2024-12-03 09:34:23,205 - INFO - instance_data_object_uuid 3add17d8-cb86-4ae5-8474-96d272269d80 is already in the feature database.  Skipping it!
+2024-12-03 09:34:23,205 - INFO - parsing ../problem_instances/problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json
+2024-12-03 09:34:23,205 - INFO - problem_instance UUID: 13c7144d-047e-4431-8d02-0b1d14c0526b
+2024-12-03 09:34:23,205 - INFO - problem_instance short name: si_h4_0
+2024-12-03 09:34:23,205 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 09:34:23,205 - INFO - task UUID: 2eaee11d-c1a0-4d2b-b29b-a38e658572f2...
+2024-12-03 09:34:23,206 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:34:23,207 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:34:23,207 - INFO - number of supporting files: 2
+2024-12-03 09:34:23,207 - INFO - supporting data file UUID: c37edb04-5163-4d5c-a54e-df5887f0d82e.
+2024-12-03 09:34:23,207 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz.
+2024-12-03 09:34:23,207 - INFO - assuming fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz is an FCIDUMP file.
+2024-12-03 09:34:23,211 - INFO - number of entries in Hamiltonian_features.csv:  77
+2024-12-03 09:34:23,211 - INFO - did NOT find instance_data_object_uuid c37edb04-5163-4d5c-a54e-df5887f0d82e in database.
+2024-12-03 09:34:23,211 - INFO - Processing instance_data_object_uuid c37edb04-5163-4d5c-a54e-df5887f0d82e ...
+2024-12-03 09:34:23,211 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz...
+2024-12-03 09:34:23,258 - INFO - Connected (version 2.0, client 0)
+2024-12-03 09:34:23,794 - INFO - Authentication (publickey) successful!
+2024-12-03 09:34:23,816 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 09:34:24,057 - INFO - [chan 0] sftp session closed.
+2024-12-03 09:34:24,057 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 09:34:24,057 - INFO - decompressing file fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz...
+2024-12-03 09:34:24,223 - INFO - this script has been running for 1.75 hours.
+2024-12-03 09:34:24,223 - INFO - ===============================================
+2024-12-03 09:34:24,223 - INFO - calculating Hamiltonian features...
+2024-12-03 09:34:24,223 - INFO - reading data from fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e
+2024-12-03 09:34:25,371 - INFO - finished reading FCIDUMP data.
+2024-12-03 09:34:25,371 - INFO - data['NORB']: 38
+2024-12-03 09:34:25,371 - INFO - len(data['H1']): 38
+2024-12-03 09:34:25,371 - INFO - ao2mo.restore...
+2024-12-03 09:34:25,374 - INFO - done.
+2024-12-03 09:34:25,375 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 09:34:25,375 - INFO - done.
+2024-12-03 09:34:25,375 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 09:42:03,914 - INFO - done.
+2024-12-03 09:42:03,914 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 09:42:42,894 - INFO - done.
+2024-12-03 09:42:42,895 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 09:42:46,076 - INFO - done.
+2024-12-03 09:42:46,077 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 09:42:46,298 - INFO - done.
+2024-12-03 09:42:46,298 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 09:42:46,299 - INFO - done.
+2024-12-03 09:42:46,299 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 09:42:46,299 - INFO - done.
+2024-12-03 09:42:46,558 - INFO - Hamiltonian features calculation run time (seconds): 502.334753
+2024-12-03 09:42:46,559 - INFO - wrote df_eigs to file: df_eigs.c37edb04-5163-4d5c-a54e-df5887f0d82e.bin
+2024-12-03 09:42:46,560 - INFO - deleting file fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.
+2024-12-03 09:42:46,563 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 09:42:46,568 - INFO - this script has been running for 1.89 hours.
+2024-12-03 09:42:46,568 - INFO - supporting data file UUID: de9aba1e-5c4d-4372-8895-d1495c7af8fa.
+2024-12-03 09:42:46,568 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk.
+2024-12-03 09:42:46,569 - INFO - assuming si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 09:42:46,569 - INFO - task UUID: 6ca72d49-425b-43f3-96e7-4067bacd0596...
+2024-12-03 09:42:46,570 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:42:46,571 - INFO - number of orbitals:  90
+2024-12-03 09:42:46,571 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:42:46,572 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:42:46,572 - INFO - moving on ...
+2024-12-03 09:42:46,572 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
+2024-12-03 09:42:46,573 - INFO - problem_instance UUID: 766ba2da-e72a-4e03-a739-f97269026fc4
+2024-12-03 09:42:46,573 - INFO - problem_instance short name: planted_solution_0011
+2024-12-03 09:42:46,573 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 09:42:46,573 - INFO - task UUID: 0021e256-8e13-42db-839d-e9155e8af82c...
+2024-12-03 09:42:46,575 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:42:46,575 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:42:46,576 - INFO - number of supporting files: 1
+2024-12-03 09:42:46,576 - INFO - supporting data file UUID: befcf6f0-cfcb-49b7-b661-de48ad8a44c8.
+2024-12-03 09:42:46,576 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz.
+2024-12-03 09:42:46,577 - INFO - assuming fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz is an FCIDUMP file.
+2024-12-03 09:42:46,581 - INFO - number of entries in Hamiltonian_features.csv:  78
+2024-12-03 09:42:46,582 - INFO - instance_data_object_uuid befcf6f0-cfcb-49b7-b661-de48ad8a44c8 is already in the feature database.  Skipping it!
+2024-12-03 09:42:46,582 - INFO - parsing ../problem_instances/problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json
+2024-12-03 09:42:46,583 - INFO - problem_instance UUID: 33c9a058-7a67-454c-856c-2519ba55b44d
+2024-12-03 09:42:46,583 - INFO - problem_instance short name: Fe_1
+2024-12-03 09:42:46,583 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 09:42:46,584 - INFO - task UUID: a7e26b10-bd6b-457c-978e-9050f6529007...
+2024-12-03 09:42:46,585 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:42:46,586 - INFO - number of orbitals:  54
+2024-12-03 09:42:46,586 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:42:46,586 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:42:46,586 - INFO - moving on ...
+2024-12-03 09:42:46,587 - INFO - task UUID: 6ab8d16c-b8f3-4780-b278-dad81646ca8c...
+2024-12-03 09:42:46,588 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:42:46,589 - INFO - number of orbitals:  88
+2024-12-03 09:42:46,589 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:42:46,589 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:42:46,590 - INFO - moving on ...
+2024-12-03 09:42:46,590 - INFO - parsing ../problem_instances/problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
+2024-12-03 09:42:46,590 - INFO - problem_instance UUID: 90d4e4fc-1216-4846-b45f-198c0530e29b
+2024-12-03 09:42:46,591 - INFO - problem_instance short name: mo2_n2
+2024-12-03 09:42:46,591 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 09:42:46,591 - INFO - task UUID: e3a07092-d1e5-4867-a4d7-d0258f9df6db...
+2024-12-03 09:42:46,592 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:42:46,592 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:42:46,592 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:42:46,594 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:42:46,595 - INFO - number of orbitals:  69
+2024-12-03 09:42:46,595 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:42:46,595 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:42:46,596 - INFO - moving on ...
+2024-12-03 09:42:46,596 - INFO - task UUID: 138733f0-08f5-4077-b848-813c8ec53c79...
+2024-12-03 09:42:46,596 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:42:46,596 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:42:46,597 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:42:46,598 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:42:46,599 - INFO - number of orbitals:  70
+2024-12-03 09:42:46,600 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:42:46,600 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:42:46,600 - INFO - moving on ...
+2024-12-03 09:42:46,600 - INFO - task UUID: 79b74ad4-afa8-458f-87a3-a5ec339056c6...
+2024-12-03 09:42:46,601 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:42:46,601 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:42:46,601 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:42:46,603 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:42:46,604 - INFO - number of orbitals:  69
+2024-12-03 09:42:46,604 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:42:46,604 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:42:46,605 - INFO - moving on ...
+2024-12-03 09:42:46,605 - INFO - parsing ../problem_instances/problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json
+2024-12-03 09:42:46,605 - INFO - problem_instance UUID: c1e4c7dd-2dc4-4dd0-889d-fb34f602965a
+2024-12-03 09:42:46,606 - INFO - problem_instance short name: Ti_0
+2024-12-03 09:42:46,606 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 09:42:46,606 - INFO - task UUID: ab61c91a-68ea-401f-a3ad-392e83ee802e...
+2024-12-03 09:42:46,607 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:42:46,608 - INFO - number of orbitals:  54
+2024-12-03 09:42:46,608 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:42:46,609 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:42:46,609 - INFO - moving on ...
+2024-12-03 09:42:46,609 - INFO - task UUID: 0c023ffe-8453-4f5f-b29e-7863589fb191...
+2024-12-03 09:42:46,611 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:42:46,611 - INFO - number of orbitals:  88
+2024-12-03 09:42:46,611 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:42:46,611 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:42:46,611 - INFO - moving on ...
+2024-12-03 09:42:46,611 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
+2024-12-03 09:42:46,611 - INFO - problem_instance UUID: 00043d56-ed63-4266-907c-99c95c51b9db
+2024-12-03 09:42:46,611 - INFO - problem_instance short name: planted_solution_0002
+2024-12-03 09:42:46,611 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 09:42:46,611 - INFO - task UUID: 0deae366-42de-4081-914d-db85c6b47168...
+2024-12-03 09:42:46,612 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:42:46,613 - INFO - number of orbitals:  69
+2024-12-03 09:42:46,613 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:42:46,613 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:42:46,613 - INFO - moving on ...
+2024-12-03 09:42:46,613 - INFO - parsing ../problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json
+2024-12-03 09:42:46,613 - INFO - problem_instance UUID: 674b572a-3d6d-4418-8cc2-4755d90367ee
+2024-12-03 09:42:46,613 - INFO - problem_instance short name: h3_c_s_h_0
+2024-12-03 09:42:46,613 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 09:42:46,613 - INFO - task UUID: ff159145-fd97-486b-bf16-fc766b362ea3...
+2024-12-03 09:42:46,614 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:42:46,614 - INFO - number of orbitals:  52
+2024-12-03 09:42:46,614 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:42:46,614 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:42:46,614 - INFO - moving on ...
+2024-12-03 09:42:46,615 - INFO - parsing ../problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-03 09:42:46,615 - INFO - problem_instance UUID: 7437abf0-1394-47ce-9218-d181f1732112
+2024-12-03 09:42:46,615 - INFO - problem_instance short name: ScO_0
+2024-12-03 09:42:46,615 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 09:42:46,615 - INFO - task UUID: 9fa4fc3a-b0b9-4eaa-99ee-0469ae5a511d...
+2024-12-03 09:42:46,616 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:42:46,616 - INFO - number of orbitals:  76
+2024-12-03 09:42:46,616 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:42:46,616 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:42:46,616 - INFO - moving on ...
+2024-12-03 09:42:46,616 - INFO - parsing ../problem_instances/problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
+2024-12-03 09:42:46,616 - INFO - problem_instance UUID: a8895776-3583-4884-fbc7-d6f9df21a7ac
+2024-12-03 09:42:46,616 - INFO - problem_instance short name: fe_red
+2024-12-03 09:42:46,617 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-03 09:42:46,617 - INFO - task UUID: 4970c526-817f-4c04-8d7e-797526d5948d...
+2024-12-03 09:42:46,617 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:42:46,617 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:42:46,617 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:42:46,618 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:42:46,618 - INFO - number of orbitals:  45
+2024-12-03 09:42:46,619 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:42:46,619 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:42:46,619 - INFO - moving on ...
+2024-12-03 09:42:46,619 - INFO - task UUID: d27fb590-4e90-4d5a-bdb8-37fbf22f528b...
+2024-12-03 09:42:46,619 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:42:46,619 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:42:46,619 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:42:46,620 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:42:46,620 - INFO - number of orbitals:  53
+2024-12-03 09:42:46,620 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:42:46,620 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:42:46,621 - INFO - moving on ...
+2024-12-03 09:42:46,621 - INFO - task UUID: a7cd2501-2f67-4fcd-b428-f6620f3596fe...
+2024-12-03 09:42:46,621 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:42:46,621 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:42:46,621 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:42:46,622 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:42:46,622 - INFO - number of orbitals:  58
+2024-12-03 09:42:46,622 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:42:46,622 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:42:46,622 - INFO - moving on ...
+2024-12-03 09:42:46,622 - INFO - task UUID: d3bcc63c-57ad-4346-8290-e36447186440...
+2024-12-03 09:42:46,622 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:42:46,623 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:42:46,623 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:42:46,624 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:42:46,624 - INFO - number of orbitals:  44
+2024-12-03 09:42:46,624 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:42:46,624 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:42:46,624 - INFO - moving on ...
+2024-12-03 09:42:46,624 - INFO - task UUID: 41907f9f-923d-49e3-80a9-519962110ae7...
+2024-12-03 09:42:46,624 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:42:46,624 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:42:46,624 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:42:46,625 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:42:46,626 - INFO - number of orbitals:  54
+2024-12-03 09:42:46,626 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:42:46,626 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:42:46,626 - INFO - moving on ...
+2024-12-03 09:42:46,626 - INFO - task UUID: ad9ceeaf-d7be-46b7-95a9-15bfd33f5022...
+2024-12-03 09:42:46,626 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:42:46,626 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:42:46,626 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:42:46,627 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:42:46,628 - INFO - number of orbitals:  55
+2024-12-03 09:42:46,628 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:42:46,628 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:42:46,628 - INFO - moving on ...
+2024-12-03 09:42:46,628 - INFO - task UUID: adecdd92-73c7-416d-90da-b7a3da7ed50b...
+2024-12-03 09:42:46,628 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:42:46,628 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:42:46,628 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:42:46,629 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:42:46,630 - INFO - number of orbitals:  44
+2024-12-03 09:42:46,630 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:42:46,630 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:42:46,630 - INFO - moving on ...
+2024-12-03 09:42:46,630 - INFO - task UUID: 03c70feb-49b8-4113-831a-05e3ae55c66b...
+2024-12-03 09:42:46,630 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:42:46,630 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:42:46,630 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:42:46,631 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:42:46,632 - INFO - number of orbitals:  54
+2024-12-03 09:42:46,632 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:42:46,632 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:42:46,632 - INFO - moving on ...
+2024-12-03 09:42:46,632 - INFO - task UUID: 0e936335-6370-4587-92f0-02eafaf650ed...
+2024-12-03 09:42:46,632 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:42:46,632 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:42:46,632 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:42:46,633 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:42:46,634 - INFO - number of orbitals:  55
+2024-12-03 09:42:46,634 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:42:46,634 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:42:46,634 - INFO - moving on ...
+2024-12-03 09:42:46,634 - INFO - parsing ../problem_instances/problem_instance.ru_macho.b78a10f2-ce8a-43c0-69ec-4cf666d8e85c.json
+2024-12-03 09:42:46,634 - INFO - problem_instance UUID: b78a10f2-ce8a-43c0-69ec-4cf666d8e85c
+2024-12-03 09:42:46,634 - INFO - problem_instance short name: ru_macho
+2024-12-03 09:42:46,634 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-03 09:42:46,634 - INFO - task UUID: 4357d5bb-ed2b-466a-947b-e868afb81d3d...
+2024-12-03 09:42:46,634 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:42:46,634 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:42:46,634 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:42:46,635 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:42:46,636 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:42:46,636 - INFO - number of supporting files: 1
+2024-12-03 09:42:46,636 - INFO - supporting data file UUID: 1dc29784-ab7f-45a1-9821-31fea4363d74.
+2024-12-03 09:42:46,636 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz.
+2024-12-03 09:42:46,636 - INFO - assuming fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz is an FCIDUMP file.
+2024-12-03 09:42:46,640 - INFO - number of entries in Hamiltonian_features.csv:  78
+2024-12-03 09:42:46,641 - INFO - instance_data_object_uuid 1dc29784-ab7f-45a1-9821-31fea4363d74 is already in the feature database.  Skipping it!
+2024-12-03 09:42:46,641 - INFO - task UUID: b164af91-a758-445c-8e78-610ffd2ad795...
+2024-12-03 09:42:46,641 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:42:46,641 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:42:46,641 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:42:46,642 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:42:46,643 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:42:46,643 - INFO - number of supporting files: 1
+2024-12-03 09:42:46,643 - INFO - supporting data file UUID: 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.
+2024-12-03 09:42:46,643 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz.
+2024-12-03 09:42:46,643 - INFO - assuming fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz is an FCIDUMP file.
+2024-12-03 09:42:46,647 - INFO - number of entries in Hamiltonian_features.csv:  78
+2024-12-03 09:42:46,648 - INFO - instance_data_object_uuid 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2 is already in the feature database.  Skipping it!
+2024-12-03 09:42:46,648 - INFO - task UUID: 28bd4997-c04c-4914-9984-0101713041fe...
+2024-12-03 09:42:46,648 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:42:46,648 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:42:46,648 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:42:46,649 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:42:46,650 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:42:46,650 - INFO - number of supporting files: 1
+2024-12-03 09:42:46,650 - INFO - supporting data file UUID: 587f69a8-4295-4d6d-811e-0eacfbc5f6dd.
+2024-12-03 09:42:46,650 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz.
+2024-12-03 09:42:46,650 - INFO - assuming fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz is an FCIDUMP file.
+2024-12-03 09:42:46,654 - INFO - number of entries in Hamiltonian_features.csv:  78
+2024-12-03 09:42:46,655 - INFO - instance_data_object_uuid 587f69a8-4295-4d6d-811e-0eacfbc5f6dd is already in the feature database.  Skipping it!
+2024-12-03 09:42:46,655 - INFO - task UUID: dcf2b441-b297-4a89-ae18-5778ec2d674d...
+2024-12-03 09:42:46,655 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:42:46,655 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:42:46,655 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:42:46,656 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:42:46,657 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:42:46,657 - INFO - number of supporting files: 1
+2024-12-03 09:42:46,657 - INFO - supporting data file UUID: 46aea10c-d57f-4133-9837-3c57d474d9a2.
+2024-12-03 09:42:46,657 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz.
+2024-12-03 09:42:46,657 - INFO - assuming fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz is an FCIDUMP file.
+2024-12-03 09:42:46,661 - INFO - number of entries in Hamiltonian_features.csv:  78
+2024-12-03 09:42:46,662 - INFO - instance_data_object_uuid 46aea10c-d57f-4133-9837-3c57d474d9a2 is already in the feature database.  Skipping it!
+2024-12-03 09:42:46,662 - INFO - task UUID: 6346b7fe-a4a5-4b10-a79b-706d4339923e...
+2024-12-03 09:42:46,662 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:42:46,662 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:42:46,662 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:42:46,663 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:42:46,664 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:42:46,664 - INFO - number of supporting files: 1
+2024-12-03 09:42:46,664 - INFO - supporting data file UUID: 496aaf89-2cdf-43cf-8b25-246e915cc8b5.
+2024-12-03 09:42:46,664 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz.
+2024-12-03 09:42:46,664 - INFO - assuming fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz is an FCIDUMP file.
+2024-12-03 09:42:46,668 - INFO - number of entries in Hamiltonian_features.csv:  78
+2024-12-03 09:42:46,669 - INFO - instance_data_object_uuid 496aaf89-2cdf-43cf-8b25-246e915cc8b5 is already in the feature database.  Skipping it!
+2024-12-03 09:42:46,669 - INFO - task UUID: 68db6781-dd54-43c4-b667-7b754c4d5cdb...
+2024-12-03 09:42:46,669 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:42:46,669 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:42:46,669 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:42:46,670 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:42:46,671 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:42:46,671 - INFO - number of supporting files: 1
+2024-12-03 09:42:46,671 - INFO - supporting data file UUID: 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.
+2024-12-03 09:42:46,671 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz.
+2024-12-03 09:42:46,671 - INFO - assuming fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz is an FCIDUMP file.
+2024-12-03 09:42:46,675 - INFO - number of entries in Hamiltonian_features.csv:  78
+2024-12-03 09:42:46,675 - INFO - instance_data_object_uuid 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7 is already in the feature database.  Skipping it!
+2024-12-03 09:42:46,676 - INFO - task UUID: d3ecd428-ee03-4d8b-aa14-af4d935781ed...
+2024-12-03 09:42:46,676 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:42:46,676 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:42:46,676 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:42:46,677 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:42:46,677 - INFO - number of orbitals:  45
+2024-12-03 09:42:46,678 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:42:46,678 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:42:46,678 - INFO - moving on ...
+2024-12-03 09:42:46,678 - INFO - task UUID: 89253c8f-0f01-4046-a138-1bada22f0a6a...
+2024-12-03 09:42:46,678 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:42:46,678 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:42:46,678 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:42:46,679 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:42:46,679 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:42:46,680 - INFO - number of supporting files: 1
+2024-12-03 09:42:46,680 - INFO - supporting data file UUID: d7bea809-6e34-49f8-8daf-8d728dd18268.
+2024-12-03 09:42:46,680 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz.
+2024-12-03 09:42:46,680 - INFO - assuming fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz is an FCIDUMP file.
+2024-12-03 09:42:46,684 - INFO - number of entries in Hamiltonian_features.csv:  78
+2024-12-03 09:42:46,684 - INFO - instance_data_object_uuid d7bea809-6e34-49f8-8daf-8d728dd18268 is already in the feature database.  Skipping it!
+2024-12-03 09:42:46,684 - INFO - task UUID: 842d2152-2f91-4dce-b088-7ed26afb2381...
+2024-12-03 09:42:46,684 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:42:46,685 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:42:46,685 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:42:46,686 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:42:46,686 - INFO - number of orbitals:  42
+2024-12-03 09:42:46,686 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:42:46,686 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:42:46,686 - INFO - moving on ...
+2024-12-03 09:42:46,686 - INFO - parsing ../problem_instances/problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json
+2024-12-03 09:42:46,687 - INFO - problem_instance UUID: 9b8083ab-ea59-47db-894c-95a0d2ba3cb6
+2024-12-03 09:42:46,687 - INFO - problem_instance short name: h2_o_0
+2024-12-03 09:42:46,687 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 09:42:46,687 - INFO - task UUID: 80d75334-b878-41ec-99a8-b21277f3df60...
+2024-12-03 09:42:46,688 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:42:46,688 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:42:46,688 - INFO - number of supporting files: 2
+2024-12-03 09:42:46,688 - INFO - supporting data file UUID: 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.
+2024-12-03 09:42:46,688 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz.
+2024-12-03 09:42:46,688 - INFO - assuming fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz is an FCIDUMP file.
+2024-12-03 09:42:46,692 - INFO - number of entries in Hamiltonian_features.csv:  78
+2024-12-03 09:42:46,693 - INFO - instance_data_object_uuid 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17 is already in the feature database.  Skipping it!
+2024-12-03 09:42:46,693 - INFO - supporting data file UUID: 3a9877c5-bdd8-42e6-82de-5017afd0758b.
+2024-12-03 09:42:46,693 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk.
+2024-12-03 09:42:46,693 - INFO - assuming h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 09:42:46,693 - INFO - task UUID: 5e576716-0df8-4712-8f03-ea1ac3808e35...
+2024-12-03 09:42:46,694 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:42:46,694 - INFO - number of orbitals:  115
+2024-12-03 09:42:46,694 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:42:46,694 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:42:46,694 - INFO - moving on ...
+2024-12-03 09:42:46,694 - INFO - task UUID: 4e395cc5-b5d2-4b82-95a2-1276262386c8...
+2024-12-03 09:42:46,695 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:42:46,696 - INFO - number of orbitals:  58
+2024-12-03 09:42:46,696 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:42:46,696 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:42:46,696 - INFO - moving on ...
+2024-12-03 09:42:46,696 - INFO - parsing ../problem_instances/problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json
+2024-12-03 09:42:46,696 - INFO - problem_instance UUID: 11c8be98-d9c9-40ea-8d88-ea8c555028f6
+2024-12-03 09:42:46,696 - INFO - problem_instance short name: Mn_1
+2024-12-03 09:42:46,696 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 09:42:46,696 - INFO - task UUID: 9d82f7d4-165d-4499-8add-361a770d1d44...
+2024-12-03 09:42:46,697 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:42:46,697 - INFO - number of orbitals:  54
+2024-12-03 09:42:46,697 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:42:46,697 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:42:46,697 - INFO - moving on ...
+2024-12-03 09:42:46,697 - INFO - task UUID: 29eecba9-3d4d-4672-8b19-475f53b2f1be...
+2024-12-03 09:42:46,698 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:42:46,698 - INFO - number of orbitals:  88
+2024-12-03 09:42:46,699 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:42:46,699 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:42:46,699 - INFO - moving on ...
+2024-12-03 09:42:46,699 - INFO - parsing ../problem_instances/problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json
+2024-12-03 09:42:46,699 - INFO - problem_instance UUID: 02a8c4e9-9d15-4742-b4cc-7f47f69da0e5
+2024-12-03 09:42:46,699 - INFO - problem_instance short name: Cr_1
+2024-12-03 09:42:46,699 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 09:42:46,699 - INFO - task UUID: b24b71b9-971a-4aca-9fc0-7198d16ca9ed...
+2024-12-03 09:42:46,700 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:42:46,700 - INFO - number of orbitals:  54
+2024-12-03 09:42:46,700 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:42:46,700 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:42:46,700 - INFO - moving on ...
+2024-12-03 09:42:46,700 - INFO - task UUID: e604a906-55fa-4b3f-bf17-c24a30312b84...
+2024-12-03 09:42:46,701 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:42:46,701 - INFO - number of orbitals:  135
+2024-12-03 09:42:46,701 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:42:46,701 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:42:46,701 - INFO - moving on ...
+2024-12-03 09:42:46,701 - INFO - task UUID: f4b120e9-acd0-4c7c-89e2-cc082f52f5cf...
+2024-12-03 09:42:46,702 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:42:46,703 - INFO - number of orbitals:  88
+2024-12-03 09:42:46,703 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:42:46,703 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:42:46,703 - INFO - moving on ...
+2024-12-03 09:42:46,703 - INFO - parsing ../problem_instances/problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json
+2024-12-03 09:42:46,703 - INFO - problem_instance UUID: 0ca102a7-dad4-4d42-8c73-9acfa45378d7
+2024-12-03 09:42:46,703 - INFO - problem_instance short name: c2_h2_0
+2024-12-03 09:42:46,703 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 09:42:46,703 - INFO - task UUID: 2761e36e-f001-42af-8086-f507b5643ec8...
+2024-12-03 09:42:46,704 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:42:46,704 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:42:46,704 - INFO - number of supporting files: 2
+2024-12-03 09:42:46,704 - INFO - supporting data file UUID: 5b507b3d-b6fc-4e13-9586-06113819d99f.
+2024-12-03 09:42:46,704 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz.
+2024-12-03 09:42:46,704 - INFO - assuming fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz is an FCIDUMP file.
+2024-12-03 09:42:46,709 - INFO - number of entries in Hamiltonian_features.csv:  78
+2024-12-03 09:42:46,709 - INFO - did NOT find instance_data_object_uuid 5b507b3d-b6fc-4e13-9586-06113819d99f in database.
+2024-12-03 09:42:46,709 - INFO - Processing instance_data_object_uuid 5b507b3d-b6fc-4e13-9586-06113819d99f ...
+2024-12-03 09:42:46,709 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz...
+2024-12-03 09:42:46,752 - INFO - Connected (version 2.0, client 0)
+2024-12-03 09:42:47,304 - INFO - Authentication (publickey) successful!
+2024-12-03 09:42:47,319 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 09:42:47,514 - INFO - [chan 0] sftp session closed.
+2024-12-03 09:42:47,515 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 09:42:47,516 - INFO - decompressing file fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz...
+2024-12-03 09:42:47,594 - INFO - this script has been running for 1.89 hours.
+2024-12-03 09:42:47,594 - INFO - ===============================================
+2024-12-03 09:42:47,595 - INFO - calculating Hamiltonian features...
+2024-12-03 09:42:47,595 - INFO - reading data from fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f
+2024-12-03 09:42:48,001 - INFO - finished reading FCIDUMP data.
+2024-12-03 09:42:48,001 - INFO - data['NORB']: 38
+2024-12-03 09:42:48,002 - INFO - len(data['H1']): 38
+2024-12-03 09:42:48,002 - INFO - ao2mo.restore...
+2024-12-03 09:42:48,005 - INFO - done.
+2024-12-03 09:42:48,006 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 09:42:48,006 - INFO - done.
+2024-12-03 09:42:48,006 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 09:45:16,097 - INFO - done.
+2024-12-03 09:45:16,097 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 09:45:22,134 - INFO - done.
+2024-12-03 09:45:22,134 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 09:45:22,537 - INFO - done.
+2024-12-03 09:45:22,537 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 09:45:22,767 - INFO - done.
+2024-12-03 09:45:22,768 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 09:45:22,769 - INFO - done.
+2024-12-03 09:45:22,769 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 09:45:22,770 - INFO - done.
+2024-12-03 09:45:22,877 - INFO - Hamiltonian features calculation run time (seconds): 155.281592
+2024-12-03 09:45:22,879 - INFO - wrote df_eigs to file: df_eigs.5b507b3d-b6fc-4e13-9586-06113819d99f.bin
+2024-12-03 09:45:22,879 - INFO - deleting file fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.
+2024-12-03 09:45:22,882 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 09:45:22,890 - INFO - this script has been running for 1.93 hours.
+2024-12-03 09:45:22,890 - INFO - supporting data file UUID: 7d37092e-ec2a-4cc0-b18a-211e358f2a3d.
+2024-12-03 09:45:22,891 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk.
+2024-12-03 09:45:22,891 - INFO - assuming c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 09:45:22,892 - INFO - task UUID: b1352b0c-aa96-4f58-a0e2-356d3c43c8a1...
+2024-12-03 09:45:22,894 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:45:22,895 - INFO - number of orbitals:  88
+2024-12-03 09:45:22,896 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:45:22,896 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:45:22,897 - INFO - moving on ...
+2024-12-03 09:45:22,897 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
+2024-12-03 09:45:22,898 - INFO - problem_instance UUID: e0adafc5-789e-43e6-8f9e-e718da28de3a
+2024-12-03 09:45:22,899 - INFO - problem_instance short name: planted_solution_0004
+2024-12-03 09:45:22,899 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 09:45:22,899 - INFO - task UUID: c9809448-2f3d-40d4-858d-6288a4703af4...
+2024-12-03 09:45:22,901 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:45:22,903 - INFO - number of orbitals:  70
+2024-12-03 09:45:22,904 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:45:22,904 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:45:22,905 - INFO - moving on ...
+2024-12-03 09:45:22,905 - INFO - parsing ../problem_instances/problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json
+2024-12-03 09:45:22,906 - INFO - problem_instance UUID: 2e61ba35-b6b0-42b5-b3e8-d25bd83145ba
+2024-12-03 09:45:22,906 - INFO - problem_instance short name: p2_0
+2024-12-03 09:45:22,907 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 09:45:22,907 - INFO - task UUID: 084acde0-d1c7-4721-aa45-acb4832e0998...
+2024-12-03 09:45:22,909 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:45:22,910 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:45:22,910 - INFO - number of supporting files: 2
+2024-12-03 09:45:22,911 - INFO - supporting data file UUID: 7702bafa-2620-4d12-8ec6-e8c6246d385a.
+2024-12-03 09:45:22,911 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz.
+2024-12-03 09:45:22,912 - INFO - assuming fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz is an FCIDUMP file.
+2024-12-03 09:45:22,918 - INFO - number of entries in Hamiltonian_features.csv:  79
+2024-12-03 09:45:22,919 - INFO - did NOT find instance_data_object_uuid 7702bafa-2620-4d12-8ec6-e8c6246d385a in database.
+2024-12-03 09:45:22,919 - INFO - Processing instance_data_object_uuid 7702bafa-2620-4d12-8ec6-e8c6246d385a ...
+2024-12-03 09:45:22,920 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz...
+2024-12-03 09:45:22,969 - INFO - Connected (version 2.0, client 0)
+2024-12-03 09:45:23,522 - INFO - Authentication (publickey) successful!
+2024-12-03 09:45:23,548 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 09:45:23,781 - INFO - [chan 0] sftp session closed.
+2024-12-03 09:45:23,782 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 09:45:23,782 - INFO - decompressing file fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz...
+2024-12-03 09:45:23,891 - INFO - this script has been running for 1.93 hours.
+2024-12-03 09:45:23,891 - INFO - ===============================================
+2024-12-03 09:45:23,891 - INFO - calculating Hamiltonian features...
+2024-12-03 09:45:23,892 - INFO - reading data from fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a
+2024-12-03 09:45:24,601 - INFO - finished reading FCIDUMP data.
+2024-12-03 09:45:24,602 - INFO - data['NORB']: 36
+2024-12-03 09:45:24,602 - INFO - len(data['H1']): 36
+2024-12-03 09:45:24,602 - INFO - ao2mo.restore...
+2024-12-03 09:45:24,605 - INFO - done.
+2024-12-03 09:45:24,605 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 09:45:24,605 - INFO - done.
+2024-12-03 09:45:24,606 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 09:49:58,414 - INFO - done.
+2024-12-03 09:49:58,415 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 09:50:11,193 - INFO - done.
+2024-12-03 09:50:11,194 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 09:50:12,097 - INFO - done.
+2024-12-03 09:50:12,098 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 09:50:14,781 - INFO - done.
+2024-12-03 09:50:14,782 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 09:50:14,783 - INFO - done.
+2024-12-03 09:50:14,783 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 09:50:14,784 - INFO - done.
+2024-12-03 09:50:14,960 - INFO - Hamiltonian features calculation run time (seconds): 291.068499
+2024-12-03 09:50:14,962 - INFO - wrote df_eigs to file: df_eigs.7702bafa-2620-4d12-8ec6-e8c6246d385a.bin
+2024-12-03 09:50:14,963 - INFO - deleting file fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.
+2024-12-03 09:50:14,966 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 09:50:14,971 - INFO - this script has been running for 2.01 hours.
+2024-12-03 09:50:14,971 - INFO - supporting data file UUID: f08ade09-d3e1-469c-8d7f-3a6b8734e06e.
+2024-12-03 09:50:14,972 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk.
+2024-12-03 09:50:14,972 - INFO - assuming p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 09:50:14,973 - INFO - task UUID: e61df0de-0a97-4204-9fb9-3995c30d7999...
+2024-12-03 09:50:14,975 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:50:14,976 - INFO - number of orbitals:  118
+2024-12-03 09:50:14,977 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:50:14,977 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:50:14,978 - INFO - moving on ...
+2024-12-03 09:50:14,978 - INFO - task UUID: 23a06c81-be81-4f88-98ab-9e7030c909ef...
+2024-12-03 09:50:14,980 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:50:14,981 - INFO - number of orbitals:  68
+2024-12-03 09:50:14,982 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:50:14,982 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:50:14,983 - INFO - moving on ...
+2024-12-03 09:50:14,983 - INFO - parsing ../problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-03 09:50:14,984 - INFO - problem_instance UUID: 0e393c20-3915-42b9-a8aa-29bf53548269
+2024-12-03 09:50:14,985 - INFO - problem_instance short name: cl2_0
+2024-12-03 09:50:14,986 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 09:50:14,986 - INFO - task UUID: c01649e2-8c5c-4827-a037-1ede2159e558...
+2024-12-03 09:50:14,989 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:50:14,989 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:50:14,990 - INFO - number of supporting files: 2
+2024-12-03 09:50:14,991 - INFO - supporting data file UUID: 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.
+2024-12-03 09:50:14,991 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz.
+2024-12-03 09:50:14,992 - INFO - assuming fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz is an FCIDUMP file.
+2024-12-03 09:50:14,998 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 09:50:14,999 - INFO - instance_data_object_uuid 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52 is already in the feature database.  Skipping it!
+2024-12-03 09:50:14,999 - INFO - supporting data file UUID: 5277b7f4-854c-45a4-a98e-95db9b40c071.
+2024-12-03 09:50:15,000 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk.
+2024-12-03 09:50:15,001 - INFO - assuming cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 09:50:15,001 - INFO - task UUID: 214bb702-d7bc-4141-8cf3-f6979ba0f67a...
+2024-12-03 09:50:15,003 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:50:15,004 - INFO - number of orbitals:  118
+2024-12-03 09:50:15,005 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:50:15,006 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:50:15,006 - INFO - moving on ...
+2024-12-03 09:50:15,006 - INFO - task UUID: 35e4c771-0f4f-4413-b42f-132f1e606cb0...
+2024-12-03 09:50:15,007 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:50:15,007 - INFO - number of orbitals:  68
+2024-12-03 09:50:15,007 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:50:15,007 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:50:15,007 - INFO - moving on ...
+2024-12-03 09:50:15,007 - INFO - parsing ../problem_instances/problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json
+2024-12-03 09:50:15,007 - INFO - problem_instance UUID: 9823b0dd-87b6-4793-9741-e8cbcf2b50c0
+2024-12-03 09:50:15,007 - INFO - problem_instance short name: Ti_1
+2024-12-03 09:50:15,007 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 09:50:15,008 - INFO - task UUID: 2cd76a23-0514-458a-b588-94e2d10564d3...
+2024-12-03 09:50:15,009 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:50:15,009 - INFO - number of orbitals:  54
+2024-12-03 09:50:15,009 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:50:15,009 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:50:15,009 - INFO - moving on ...
+2024-12-03 09:50:15,009 - INFO - task UUID: c7049602-5460-4277-8148-d9c66012f8f0...
+2024-12-03 09:50:15,012 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:50:15,012 - INFO - number of orbitals:  88
+2024-12-03 09:50:15,012 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:50:15,012 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:50:15,012 - INFO - moving on ...
+2024-12-03 09:50:15,012 - INFO - parsing ../problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json
+2024-12-03 09:50:15,013 - INFO - problem_instance UUID: 19cada59-64cc-466c-8809-782a4f574dcc
+2024-12-03 09:50:15,013 - INFO - problem_instance short name: be_0
+2024-12-03 09:50:15,013 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 09:50:15,013 - INFO - task UUID: 3fb92ecd-bcbc-43dd-9f29-aa56ea646b75...
+2024-12-03 09:50:15,015 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:50:15,016 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:50:15,016 - INFO - number of supporting files: 2
+2024-12-03 09:50:15,016 - INFO - supporting data file UUID: cc2b3628-dc13-4a95-8765-37211a995068.
+2024-12-03 09:50:15,016 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz.
+2024-12-03 09:50:15,016 - INFO - assuming fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz is an FCIDUMP file.
+2024-12-03 09:50:15,022 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 09:50:15,022 - INFO - instance_data_object_uuid cc2b3628-dc13-4a95-8765-37211a995068 is already in the feature database.  Skipping it!
+2024-12-03 09:50:15,022 - INFO - supporting data file UUID: 79b642b0-4c36-4be3-813f-815ff5d4b99b.
+2024-12-03 09:50:15,022 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk.
+2024-12-03 09:50:15,022 - INFO - assuming be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 09:50:15,022 - INFO - task UUID: afdc2f74-eb52-41ae-b72a-30e5a4c07013...
+2024-12-03 09:50:15,023 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:50:15,023 - INFO - number of orbitals:  55
+2024-12-03 09:50:15,023 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:50:15,023 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:50:15,023 - INFO - moving on ...
+2024-12-03 09:50:15,023 - INFO - task UUID: 543e2ed4-a12d-495b-a246-1e4d905ad4a3...
+2024-12-03 09:50:15,024 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:50:15,025 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:50:15,025 - INFO - number of supporting files: 2
+2024-12-03 09:50:15,025 - INFO - supporting data file UUID: fdc83bd0-c9bd-47da-abee-99b743b36494.
+2024-12-03 09:50:15,025 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz.
+2024-12-03 09:50:15,025 - INFO - assuming fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz is an FCIDUMP file.
+2024-12-03 09:50:15,030 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 09:50:15,030 - INFO - instance_data_object_uuid fdc83bd0-c9bd-47da-abee-99b743b36494 is already in the feature database.  Skipping it!
+2024-12-03 09:50:15,030 - INFO - supporting data file UUID: fedfefb8-56ab-4bf5-8607-fe3950fd5962.
+2024-12-03 09:50:15,031 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk.
+2024-12-03 09:50:15,031 - INFO - assuming be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 09:50:15,031 - INFO - parsing ../problem_instances/problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
+2024-12-03 09:50:15,031 - INFO - problem_instance UUID: 664ec8e4-09d5-41cc-6266-ddb26219366f
+2024-12-03 09:50:15,032 - INFO - problem_instance short name: mo_n2
+2024-12-03 09:50:15,032 - INFO - contains 4 associated tasks (Hamiltonians).
+2024-12-03 09:50:15,032 - INFO - task UUID: 00ba4917-d66a-4335-819f-43390dfc9929...
+2024-12-03 09:50:15,032 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:50:15,032 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:50:15,032 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:50:15,034 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:50:15,034 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:50:15,035 - INFO - number of supporting files: 1
+2024-12-03 09:50:15,035 - INFO - supporting data file UUID: 23aa47ca-9afe-4086-bd97-75de310e033e.
+2024-12-03 09:50:15,035 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz.
+2024-12-03 09:50:15,035 - INFO - assuming fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz is an FCIDUMP file.
+2024-12-03 09:50:15,040 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 09:50:15,040 - INFO - instance_data_object_uuid 23aa47ca-9afe-4086-bd97-75de310e033e is already in the feature database.  Skipping it!
+2024-12-03 09:50:15,041 - INFO - task UUID: b9cc699a-80f8-4280-9731-23dee4d5a6a5...
+2024-12-03 09:50:15,041 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:50:15,041 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:50:15,041 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:50:15,042 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:50:15,043 - INFO - number of orbitals:  46
+2024-12-03 09:50:15,043 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:50:15,044 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:50:15,044 - INFO - moving on ...
+2024-12-03 09:50:15,044 - INFO - task UUID: dfd78a05-437d-4667-88d7-7e2a3384b816...
+2024-12-03 09:50:15,044 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:50:15,044 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:50:15,044 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:50:15,046 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:50:15,046 - INFO - number of orbitals:  46
+2024-12-03 09:50:15,047 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:50:15,047 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:50:15,047 - INFO - moving on ...
+2024-12-03 09:50:15,047 - INFO - task UUID: 35c1aee4-4ef3-4e18-bc2a-377cf45e8fa1...
+2024-12-03 09:50:15,047 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:50:15,047 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:50:15,048 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:50:15,049 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:50:15,050 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:50:15,050 - INFO - number of supporting files: 1
+2024-12-03 09:50:15,050 - INFO - supporting data file UUID: 77c12db8-c32e-4f88-8552-9762a0fff763.
+2024-12-03 09:50:15,050 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz.
+2024-12-03 09:50:15,050 - INFO - assuming fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz is an FCIDUMP file.
+2024-12-03 09:50:15,056 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 09:50:15,056 - INFO - instance_data_object_uuid 77c12db8-c32e-4f88-8552-9762a0fff763 is already in the feature database.  Skipping it!
+2024-12-03 09:50:15,056 - INFO - parsing ../problem_instances/problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json
+2024-12-03 09:50:15,057 - INFO - problem_instance UUID: bcc86483-2a7e-4271-b6fc-238ef5e682f6
+2024-12-03 09:50:15,057 - INFO - problem_instance short name: VO_0
+2024-12-03 09:50:15,057 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 09:50:15,057 - INFO - task UUID: 63c089b2-1940-4301-89d6-93ecc98c07f1...
+2024-12-03 09:50:15,058 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:50:15,059 - INFO - number of orbitals:  76
+2024-12-03 09:50:15,059 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:50:15,059 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:50:15,059 - INFO - moving on ...
+2024-12-03 09:50:15,059 - INFO - parsing ../problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json
+2024-12-03 09:50:15,060 - INFO - problem_instance UUID: 7ca1486c-06a5-47c1-b8ab-eab491ffc68b
+2024-12-03 09:50:15,060 - INFO - problem_instance short name: c_h2_singlet_0
+2024-12-03 09:50:15,060 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 09:50:15,060 - INFO - task UUID: 5f0ac7ac-1dcc-46a6-bfa0-6e76c73a0bdd...
+2024-12-03 09:50:15,061 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:50:15,062 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:50:15,062 - INFO - number of supporting files: 2
+2024-12-03 09:50:15,062 - INFO - supporting data file UUID: 290cfb48-dbdd-4915-bbaf-b0bc69fa070c.
+2024-12-03 09:50:15,062 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz.
+2024-12-03 09:50:15,062 - INFO - assuming fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz is an FCIDUMP file.
+2024-12-03 09:50:15,067 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 09:50:15,067 - INFO - instance_data_object_uuid 290cfb48-dbdd-4915-bbaf-b0bc69fa070c is already in the feature database.  Skipping it!
+2024-12-03 09:50:15,068 - INFO - supporting data file UUID: c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.
+2024-12-03 09:50:15,068 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk.
+2024-12-03 09:50:15,068 - INFO - assuming c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 09:50:15,068 - INFO - task UUID: 6a16e45d-545d-4827-9617-3c83fb323a97...
+2024-12-03 09:50:15,069 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:50:15,070 - INFO - number of orbitals:  115
+2024-12-03 09:50:15,070 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:50:15,070 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:50:15,070 - INFO - moving on ...
+2024-12-03 09:50:15,070 - INFO - task UUID: 8fa0ddcf-9b98-4144-8250-522f38c28b02...
+2024-12-03 09:50:15,071 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:50:15,072 - INFO - number of orbitals:  58
+2024-12-03 09:50:15,072 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:50:15,072 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:50:15,072 - INFO - moving on ...
+2024-12-03 09:50:15,072 - INFO - parsing ../problem_instances/problem_instance.benzene.f377cc27-366a-45af-b45a-c8478e4b6199.json
+2024-12-03 09:50:15,072 - INFO - problem_instance UUID: f377cc27-366a-45af-b45a-c8478e4b6199
+2024-12-03 09:50:15,073 - INFO - problem_instance short name: benzene
+2024-12-03 09:50:15,073 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 09:50:15,073 - INFO - task UUID: b86457a4-abf4-43c9-9c08-2397e95b7c0f...
+2024-12-03 09:50:15,073 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:50:15,073 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:50:15,073 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:50:15,075 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:50:15,075 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:50:15,076 - INFO - number of supporting files: 1
+2024-12-03 09:50:15,076 - INFO - supporting data file UUID: 4c655f65-1899-469c-975a-a3caec750697.
+2024-12-03 09:50:15,076 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz.
+2024-12-03 09:50:15,076 - INFO - assuming FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz is an FCIDUMP file.
+2024-12-03 09:50:15,081 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 09:50:15,081 - INFO - instance_data_object_uuid 4c655f65-1899-469c-975a-a3caec750697 is already in the feature database.  Skipping it!
+2024-12-03 09:50:15,081 - INFO - task UUID: 7148b36a-0571-4a41-9239-19a97339f68a...
+2024-12-03 09:50:15,082 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:50:15,082 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:50:15,082 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:50:15,083 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:50:15,084 - INFO - number of orbitals:  108
+2024-12-03 09:50:15,084 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:50:15,085 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:50:15,085 - INFO - moving on ...
+2024-12-03 09:50:15,085 - INFO - parsing ../problem_instances/problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
+2024-12-03 09:50:15,086 - INFO - problem_instance UUID: 8a3787cc-d3d0-42a8-d9a9-7de2aed45208
+2024-12-03 09:50:15,086 - INFO - problem_instance short name: mo_n2_pincer
+2024-12-03 09:50:15,086 - INFO - contains 16 associated tasks (Hamiltonians).
+2024-12-03 09:50:15,086 - INFO - task UUID: aaae8d93-cb88-41ee-8f11-c70cc9b0d7fb...
+2024-12-03 09:50:15,086 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:50:15,086 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:50:15,087 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:50:15,088 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:50:15,089 - INFO - number of orbitals:  55
+2024-12-03 09:50:15,089 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:50:15,089 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:50:15,089 - INFO - moving on ...
+2024-12-03 09:50:15,089 - INFO - task UUID: 5547bb48-fac6-4426-91ad-c4853ce421aa...
+2024-12-03 09:50:15,089 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:50:15,090 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:50:15,090 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:50:15,091 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:50:15,092 - INFO - number of orbitals:  70
+2024-12-03 09:50:15,092 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:50:15,092 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:50:15,092 - INFO - moving on ...
+2024-12-03 09:50:15,092 - INFO - task UUID: db75bf65-181b-40c2-b978-26453437c2b0...
+2024-12-03 09:50:15,092 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:50:15,093 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:50:15,093 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:50:15,094 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:50:15,095 - INFO - number of orbitals:  55
+2024-12-03 09:50:15,095 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:50:15,095 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:50:15,095 - INFO - moving on ...
+2024-12-03 09:50:15,096 - INFO - task UUID: ab482d50-9a85-48d9-aa17-83dcbb38614b...
+2024-12-03 09:50:15,096 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:50:15,096 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:50:15,096 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:50:15,097 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:50:15,098 - INFO - number of orbitals:  69
+2024-12-03 09:50:15,098 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:50:15,098 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:50:15,098 - INFO - moving on ...
+2024-12-03 09:50:15,099 - INFO - task UUID: b628f4be-582f-4f23-96eb-c8b9e0005e4a...
+2024-12-03 09:50:15,099 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:50:15,099 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:50:15,099 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:50:15,100 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:50:15,101 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:50:15,101 - INFO - number of supporting files: 1
+2024-12-03 09:50:15,101 - INFO - supporting data file UUID: 3527a125-6e74-4df9-a9ac-ebba7d8b84ff.
+2024-12-03 09:50:15,102 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz.
+2024-12-03 09:50:15,102 - INFO - assuming fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz is an FCIDUMP file.
+2024-12-03 09:50:15,107 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 09:50:15,107 - INFO - instance_data_object_uuid 3527a125-6e74-4df9-a9ac-ebba7d8b84ff is already in the feature database.  Skipping it!
+2024-12-03 09:50:15,107 - INFO - task UUID: c436c481-00d1-49ec-8d0e-0a5e83a8df19...
+2024-12-03 09:50:15,107 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:50:15,108 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:50:15,108 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:50:15,109 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:50:15,110 - INFO - number of orbitals:  45
+2024-12-03 09:50:15,110 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:50:15,110 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:50:15,110 - INFO - moving on ...
+2024-12-03 09:50:15,110 - INFO - task UUID: 349e9cbe-d675-411f-b6b8-be846c27902c...
+2024-12-03 09:50:15,111 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:50:15,111 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:50:15,111 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:50:15,112 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:50:15,113 - INFO - number of orbitals:  55
+2024-12-03 09:50:15,113 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:50:15,113 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:50:15,113 - INFO - moving on ...
+2024-12-03 09:50:15,114 - INFO - task UUID: 3eccbccf-e84a-44b9-b775-cef772cd84f0...
+2024-12-03 09:50:15,114 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:50:15,114 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:50:15,114 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:50:15,115 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:50:15,116 - INFO - number of orbitals:  69
+2024-12-03 09:50:15,116 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:50:15,116 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:50:15,116 - INFO - moving on ...
+2024-12-03 09:50:15,117 - INFO - task UUID: 4c240146-6b8b-4fa5-88e4-41cbd39c8ac3...
+2024-12-03 09:50:15,117 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:50:15,117 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:50:15,117 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:50:15,118 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:50:15,119 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:50:15,119 - INFO - number of supporting files: 1
+2024-12-03 09:50:15,119 - INFO - supporting data file UUID: b96f67e6-fafe-4ccd-ac6f-67afb52f3835.
+2024-12-03 09:50:15,119 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz.
+2024-12-03 09:50:15,119 - INFO - assuming fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz is an FCIDUMP file.
+2024-12-03 09:50:15,124 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 09:50:15,124 - INFO - instance_data_object_uuid b96f67e6-fafe-4ccd-ac6f-67afb52f3835 is already in the feature database.  Skipping it!
+2024-12-03 09:50:15,124 - INFO - task UUID: c582e543-075c-4fa1-b189-5e7455286d82...
+2024-12-03 09:50:15,125 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:50:15,125 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:50:15,125 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:50:15,126 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:50:15,127 - INFO - number of orbitals:  45
+2024-12-03 09:50:15,127 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:50:15,127 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:50:15,127 - INFO - moving on ...
+2024-12-03 09:50:15,127 - INFO - task UUID: 3fa3940d-8a68-44ae-9223-7346404651e6...
+2024-12-03 09:50:15,127 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:50:15,128 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:50:15,128 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:50:15,129 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:50:15,130 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:50:15,130 - INFO - number of supporting files: 1
+2024-12-03 09:50:15,130 - INFO - supporting data file UUID: bed1771c-394c-44e6-93e3-ca41732326d2.
+2024-12-03 09:50:15,130 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz.
+2024-12-03 09:50:15,130 - INFO - assuming fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz is an FCIDUMP file.
+2024-12-03 09:50:15,135 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 09:50:15,135 - INFO - instance_data_object_uuid bed1771c-394c-44e6-93e3-ca41732326d2 is already in the feature database.  Skipping it!
+2024-12-03 09:50:15,136 - INFO - task UUID: eadd62e9-ee3d-4193-94de-7735a529edce...
+2024-12-03 09:50:15,136 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:50:15,136 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:50:15,136 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:50:15,137 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:50:15,138 - INFO - number of orbitals:  45
+2024-12-03 09:50:15,138 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:50:15,138 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:50:15,138 - INFO - moving on ...
+2024-12-03 09:50:15,139 - INFO - task UUID: b900c4a3-fe87-4df7-96b7-2767ccdc1d56...
+2024-12-03 09:50:15,139 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:50:15,139 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:50:15,139 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:50:15,140 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:50:15,141 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:50:15,141 - INFO - number of supporting files: 1
+2024-12-03 09:50:15,141 - INFO - supporting data file UUID: e03635b0-a537-4a58-9f3e-c7114715e47d.
+2024-12-03 09:50:15,141 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz.
+2024-12-03 09:50:15,141 - INFO - assuming fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz is an FCIDUMP file.
+2024-12-03 09:50:15,146 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 09:50:15,146 - INFO - instance_data_object_uuid e03635b0-a537-4a58-9f3e-c7114715e47d is already in the feature database.  Skipping it!
+2024-12-03 09:50:15,147 - INFO - task UUID: 7fc4c1d7-3469-40a3-9cd8-4354b6acf01d...
+2024-12-03 09:50:15,147 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:50:15,147 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:50:15,147 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:50:15,148 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:50:15,149 - INFO - number of orbitals:  45
+2024-12-03 09:50:15,149 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 09:50:15,149 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 09:50:15,150 - INFO - moving on ...
+2024-12-03 09:50:15,150 - INFO - task UUID: 09b81c3d-aee1-4bc3-98ce-a72da477b108...
+2024-12-03 09:50:15,150 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:50:15,150 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:50:15,150 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:50:15,151 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:50:15,152 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:50:15,152 - INFO - number of supporting files: 1
+2024-12-03 09:50:15,152 - INFO - supporting data file UUID: e701d53e-63fe-47f1-b727-39457c9207e6.
+2024-12-03 09:50:15,152 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz.
+2024-12-03 09:50:15,153 - INFO - assuming fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz is an FCIDUMP file.
+2024-12-03 09:50:15,157 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 09:50:15,158 - INFO - instance_data_object_uuid e701d53e-63fe-47f1-b727-39457c9207e6 is already in the feature database.  Skipping it!
+2024-12-03 09:50:15,158 - INFO - task UUID: 87d59f7c-e397-42dc-aa6e-00200d8697aa...
+2024-12-03 09:50:15,158 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 09:50:15,158 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 09:50:15,158 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 09:50:15,160 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 09:50:15,160 - INFO - attempting to process the Hamiltonian...
+2024-12-03 09:50:15,160 - INFO - number of supporting files: 1
+2024-12-03 09:50:15,161 - INFO - supporting data file UUID: 21abd0b3-b2cb-4a8a-812e-a8706542f429.
+2024-12-03 09:50:15,161 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz.
+2024-12-03 09:50:15,161 - INFO - assuming fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz is an FCIDUMP file.
+2024-12-03 09:50:15,165 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 09:50:15,166 - INFO - did NOT find instance_data_object_uuid 21abd0b3-b2cb-4a8a-812e-a8706542f429 in database.
+2024-12-03 09:50:15,166 - INFO - Processing instance_data_object_uuid 21abd0b3-b2cb-4a8a-812e-a8706542f429 ...
+2024-12-03 09:50:15,166 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz...
+2024-12-03 09:50:15,209 - INFO - Connected (version 2.0, client 0)
+2024-12-03 09:50:15,745 - INFO - Authentication (publickey) successful!
+2024-12-03 09:50:15,761 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 09:50:15,908 - INFO - [chan 0] sftp session closed.
+2024-12-03 09:50:15,909 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 09:50:15,909 - INFO - decompressing file fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz...
+2024-12-03 09:50:16,018 - INFO - this script has been running for 2.01 hours.
+2024-12-03 09:50:16,018 - INFO - ===============================================
+2024-12-03 09:50:16,018 - INFO - calculating Hamiltonian features...
+2024-12-03 09:50:16,018 - INFO - reading data from fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429
+2024-12-03 09:50:16,682 - INFO - finished reading FCIDUMP data.
+2024-12-03 09:50:16,683 - INFO - data['NORB']: 39
+2024-12-03 09:50:16,683 - INFO - len(data['H1']): 39
+2024-12-03 09:50:16,684 - INFO - ao2mo.restore...
+2024-12-03 09:50:16,688 - INFO - done.
+2024-12-03 09:50:16,688 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 09:50:16,688 - INFO - done.
+2024-12-03 09:50:16,689 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 10:02:03,074 - INFO - ===============================================
+2024-12-03 10:02:03,075 - INFO - overall start time: 2024-12-03 10:02:03.074634
+2024-12-03 10:02:03,076 - INFO - input directory: ../problem_instances/
+2024-12-03 10:02:03,076 - INFO - Hamiltonian features file: Hamiltonian_features.csv
+2024-12-03 10:02:03,076 - INFO - creating back up file Hamiltonian_features.csv.backup-2024-12-03-10-02.csv.
+2024-12-03 10:02:03,085 - INFO - parsing 82 files in the input directory
+2024-12-03 10:02:03,085 - INFO - file: problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-03 10:02:03,085 - INFO - file: problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json
+2024-12-03 10:02:03,085 - INFO - file: problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json
+2024-12-03 10:02:03,085 - INFO - file: problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
+2024-12-03 10:02:03,085 - INFO - file: problem_instance.benzene.f377cc27-366a-45af-b45a-c8478e4b6199.json
+2024-12-03 10:02:03,085 - INFO - file: problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json
+2024-12-03 10:02:03,085 - INFO - file: problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json
+2024-12-03 10:02:03,085 - INFO - file: problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json
+2024-12-03 10:02:03,085 - INFO - file: problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json
+2024-12-03 10:02:03,085 - INFO - file: problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json
+2024-12-03 10:02:03,085 - INFO - file: problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json
+2024-12-03 10:02:03,085 - INFO - file: problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
+2024-12-03 10:02:03,085 - INFO - file: problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json
+2024-12-03 10:02:03,085 - INFO - file: problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json
+2024-12-03 10:02:03,085 - INFO - file: problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json
+2024-12-03 10:02:03,085 - INFO - file: problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json
+2024-12-03 10:02:03,085 - INFO - file: problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json
+2024-12-03 10:02:03,085 - INFO - file: problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json
+2024-12-03 10:02:03,085 - INFO - file: problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json
+2024-12-03 10:02:03,085 - INFO - file: problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json
+2024-12-03 10:02:03,085 - INFO - file: problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
+2024-12-03 10:02:03,085 - INFO - file: problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json
+2024-12-03 10:02:03,085 - INFO - file: problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
+2024-12-03 10:02:03,086 - INFO - file: problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
+2024-12-03 10:02:03,086 - INFO - file: problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json
+2024-12-03 10:02:03,086 - INFO - file: problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json
+2024-12-03 10:02:03,086 - INFO - file: problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json
+2024-12-03 10:02:03,086 - INFO - file: problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json
+2024-12-03 10:02:03,086 - INFO - file: problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
+2024-12-03 10:02:03,086 - INFO - file: problem_instance.ru_macho.b78a10f2-ce8a-43c0-69ec-4cf666d8e85c.json
+2024-12-03 10:02:03,086 - INFO - file: problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json
+2024-12-03 10:02:03,086 - INFO - file: problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json
+2024-12-03 10:02:03,086 - INFO - file: problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
+2024-12-03 10:02:03,086 - INFO - file: problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json
+2024-12-03 10:02:03,086 - INFO - file: problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json
+2024-12-03 10:02:03,086 - INFO - file: problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json
+2024-12-03 10:02:03,086 - INFO - file: problem_instance.cr_dimer.8ed1a800-a4c6-4bff-a6de-cb220554c42f.json
+2024-12-03 10:02:03,086 - INFO - file: problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json
+2024-12-03 10:02:03,086 - INFO - file: problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json
+2024-12-03 10:02:03,086 - INFO - file: problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json
+2024-12-03 10:02:03,086 - INFO - file: problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
+2024-12-03 10:02:03,086 - INFO - file: problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json
+2024-12-03 10:02:03,086 - INFO - file: problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-03 10:02:03,086 - INFO - file: problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
+2024-12-03 10:02:03,086 - INFO - file: problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json
+2024-12-03 10:02:03,086 - INFO - file: problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json
+2024-12-03 10:02:03,086 - INFO - file: problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
+2024-12-03 10:02:03,086 - INFO - file: problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json
+2024-12-03 10:02:03,086 - INFO - file: problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json
+2024-12-03 10:02:03,086 - INFO - file: problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json
+2024-12-03 10:02:03,086 - INFO - file: problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json
+2024-12-03 10:02:03,086 - INFO - file: problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json
+2024-12-03 10:02:03,086 - INFO - file: problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json
+2024-12-03 10:02:03,086 - INFO - file: problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json
+2024-12-03 10:02:03,086 - INFO - file: problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
+2024-12-03 10:02:03,087 - INFO - file: problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json
+2024-12-03 10:02:03,087 - INFO - file: problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json
+2024-12-03 10:02:03,087 - INFO - file: problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
+2024-12-03 10:02:03,087 - INFO - file: problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json
+2024-12-03 10:02:03,087 - INFO - file: problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json
+2024-12-03 10:02:03,087 - INFO - file: problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
+2024-12-03 10:02:03,087 - INFO - file: problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json
+2024-12-03 10:02:03,087 - INFO - file: problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json
+2024-12-03 10:02:03,087 - INFO - file: problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json
+2024-12-03 10:02:03,087 - INFO - file: problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json
+2024-12-03 10:02:03,087 - INFO - file: problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-03 10:02:03,087 - INFO - file: problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json
+2024-12-03 10:02:03,087 - INFO - file: problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json
+2024-12-03 10:02:03,087 - INFO - file: problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json
+2024-12-03 10:02:03,087 - INFO - file: problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json
+2024-12-03 10:02:03,087 - INFO - file: problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json
+2024-12-03 10:02:03,087 - INFO - file: problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
+2024-12-03 10:02:03,087 - INFO - file: problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json
+2024-12-03 10:02:03,087 - INFO - file: problem_instance.ozone.9560107e-f1ad-4480-aa51-ef03edda6e19.json
+2024-12-03 10:02:03,087 - INFO - file: problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json
+2024-12-03 10:02:03,087 - INFO - file: problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json
+2024-12-03 10:02:03,087 - INFO - file: problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
+2024-12-03 10:02:03,087 - INFO - file: problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
+2024-12-03 10:02:03,087 - INFO - file: problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
+2024-12-03 10:02:03,087 - INFO - file: problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json
+2024-12-03 10:02:03,087 - INFO - file: problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
+2024-12-03 10:02:03,087 - INFO - file: problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json
+2024-12-03 10:02:03,095 - INFO - parsing ../problem_instances/problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json
+2024-12-03 10:02:03,096 - INFO - problem_instance UUID: 127cfea5-8a7d-45a0-9012-949816a0b8d9
+2024-12-03 10:02:03,096 - INFO - problem_instance short name: n_h3_0
+2024-12-03 10:02:03,096 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,096 - INFO - task UUID: 77c3a92c-066c-4043-a4a1-5e8324014d0b...
+2024-12-03 10:02:03,098 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,102 - INFO - number of orbitals:  29
+2024-12-03 10:02:03,103 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,103 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,103 - INFO - moving on ...
+2024-12-03 10:02:03,103 - INFO - task UUID: 1094e868-f84e-403b-9b54-50802b1cdb60...
+2024-12-03 10:02:03,104 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,104 - INFO - number of orbitals:  72
+2024-12-03 10:02:03,104 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,105 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,105 - INFO - moving on ...
+2024-12-03 10:02:03,105 - INFO - parsing ../problem_instances/problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json
+2024-12-03 10:02:03,105 - INFO - problem_instance UUID: d712afaf-6ec4-42d9-b5fd-1edee3ec1046
+2024-12-03 10:02:03,105 - INFO - problem_instance short name: O_1
+2024-12-03 10:02:03,106 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,106 - INFO - task UUID: 752966e5-7de7-4506-82ae-6b22cd54b1c1...
+2024-12-03 10:02:03,107 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,107 - INFO - number of orbitals:  22
+2024-12-03 10:02:03,107 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,107 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,107 - INFO - moving on ...
+2024-12-03 10:02:03,107 - INFO - task UUID: 64122cc6-e1bb-4c11-8d00-2189d27194f1...
+2024-12-03 10:02:03,108 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,108 - INFO - number of orbitals:  79
+2024-12-03 10:02:03,109 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,109 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,109 - INFO - moving on ...
+2024-12-03 10:02:03,109 - INFO - task UUID: f9bdbb3b-91b6-43f3-93ca-bef1e10d3835...
+2024-12-03 10:02:03,110 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,110 - INFO - number of orbitals:  45
+2024-12-03 10:02:03,110 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,110 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,110 - INFO - moving on ...
+2024-12-03 10:02:03,110 - INFO - parsing ../problem_instances/problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
+2024-12-03 10:02:03,112 - INFO - problem_instance UUID: 8a3787cc-d3d0-42a8-d9a9-7de2aed45208
+2024-12-03 10:02:03,112 - INFO - problem_instance short name: mo_n2_pincer
+2024-12-03 10:02:03,112 - INFO - contains 16 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,112 - INFO - task UUID: aaae8d93-cb88-41ee-8f11-c70cc9b0d7fb...
+2024-12-03 10:02:03,112 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,112 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,112 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,113 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,119 - INFO - number of orbitals:  55
+2024-12-03 10:02:03,119 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,119 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,119 - INFO - moving on ...
+2024-12-03 10:02:03,119 - INFO - task UUID: 5547bb48-fac6-4426-91ad-c4853ce421aa...
+2024-12-03 10:02:03,119 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,119 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,119 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,121 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,122 - INFO - number of orbitals:  70
+2024-12-03 10:02:03,122 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,122 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,122 - INFO - moving on ...
+2024-12-03 10:02:03,122 - INFO - task UUID: db75bf65-181b-40c2-b978-26453437c2b0...
+2024-12-03 10:02:03,122 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,122 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,122 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,123 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,124 - INFO - number of orbitals:  55
+2024-12-03 10:02:03,124 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,124 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,124 - INFO - moving on ...
+2024-12-03 10:02:03,124 - INFO - task UUID: ab482d50-9a85-48d9-aa17-83dcbb38614b...
+2024-12-03 10:02:03,124 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,124 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,124 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,126 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,126 - INFO - number of orbitals:  69
+2024-12-03 10:02:03,126 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,126 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,127 - INFO - moving on ...
+2024-12-03 10:02:03,127 - INFO - task UUID: b628f4be-582f-4f23-96eb-c8b9e0005e4a...
+2024-12-03 10:02:03,127 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,127 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,127 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,128 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,129 - INFO - number of orbitals:  31
+2024-12-03 10:02:03,129 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,129 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,129 - INFO - moving on ...
+2024-12-03 10:02:03,129 - INFO - task UUID: c436c481-00d1-49ec-8d0e-0a5e83a8df19...
+2024-12-03 10:02:03,129 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,129 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,129 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,131 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,131 - INFO - number of orbitals:  45
+2024-12-03 10:02:03,131 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,131 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,132 - INFO - moving on ...
+2024-12-03 10:02:03,132 - INFO - task UUID: 349e9cbe-d675-411f-b6b8-be846c27902c...
+2024-12-03 10:02:03,132 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,132 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,132 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,133 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,134 - INFO - number of orbitals:  55
+2024-12-03 10:02:03,134 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,134 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,134 - INFO - moving on ...
+2024-12-03 10:02:03,134 - INFO - task UUID: 3eccbccf-e84a-44b9-b775-cef772cd84f0...
+2024-12-03 10:02:03,134 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,134 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,134 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,135 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,136 - INFO - number of orbitals:  69
+2024-12-03 10:02:03,136 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,136 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,136 - INFO - moving on ...
+2024-12-03 10:02:03,136 - INFO - task UUID: 4c240146-6b8b-4fa5-88e4-41cbd39c8ac3...
+2024-12-03 10:02:03,136 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,136 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,136 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,137 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,138 - INFO - number of orbitals:  31
+2024-12-03 10:02:03,138 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,138 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,138 - INFO - moving on ...
+2024-12-03 10:02:03,138 - INFO - task UUID: c582e543-075c-4fa1-b189-5e7455286d82...
+2024-12-03 10:02:03,138 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,138 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,138 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,139 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,140 - INFO - number of orbitals:  45
+2024-12-03 10:02:03,140 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,140 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,140 - INFO - moving on ...
+2024-12-03 10:02:03,140 - INFO - task UUID: 3fa3940d-8a68-44ae-9223-7346404651e6...
+2024-12-03 10:02:03,140 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,140 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,140 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,142 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,143 - INFO - number of orbitals:  31
+2024-12-03 10:02:03,143 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,143 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,143 - INFO - moving on ...
+2024-12-03 10:02:03,143 - INFO - task UUID: eadd62e9-ee3d-4193-94de-7735a529edce...
+2024-12-03 10:02:03,143 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,143 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,143 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,144 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,145 - INFO - number of orbitals:  45
+2024-12-03 10:02:03,145 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,145 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,145 - INFO - moving on ...
+2024-12-03 10:02:03,145 - INFO - task UUID: b900c4a3-fe87-4df7-96b7-2767ccdc1d56...
+2024-12-03 10:02:03,145 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,145 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,145 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,146 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,147 - INFO - number of orbitals:  31
+2024-12-03 10:02:03,147 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,147 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,147 - INFO - moving on ...
+2024-12-03 10:02:03,147 - INFO - task UUID: 7fc4c1d7-3469-40a3-9cd8-4354b6acf01d...
+2024-12-03 10:02:03,147 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,147 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,147 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,149 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,149 - INFO - number of orbitals:  45
+2024-12-03 10:02:03,149 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,149 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,149 - INFO - moving on ...
+2024-12-03 10:02:03,149 - INFO - task UUID: 09b81c3d-aee1-4bc3-98ce-a72da477b108...
+2024-12-03 10:02:03,149 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,150 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,150 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,151 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,151 - INFO - number of orbitals:  25
+2024-12-03 10:02:03,151 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,151 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,151 - INFO - moving on ...
+2024-12-03 10:02:03,151 - INFO - task UUID: 87d59f7c-e397-42dc-aa6e-00200d8697aa...
+2024-12-03 10:02:03,151 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,152 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,152 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,153 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,153 - INFO - number of orbitals:  39
+2024-12-03 10:02:03,153 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,153 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,153 - INFO - moving on ...
+2024-12-03 10:02:03,153 - INFO - parsing ../problem_instances/problem_instance.ozone.9560107e-f1ad-4480-aa51-ef03edda6e19.json
+2024-12-03 10:02:03,154 - INFO - problem_instance UUID: 9560107e-f1ad-4480-aa51-ef03edda6e19
+2024-12-03 10:02:03,154 - INFO - problem_instance short name: ozone
+2024-12-03 10:02:03,154 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,154 - INFO - task UUID: 881f5275-83eb-470c-80fe-eebb7ced30e9...
+2024-12-03 10:02:03,154 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,155 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,155 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,156 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,156 - INFO - number of orbitals:  42
+2024-12-03 10:02:03,156 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,156 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,156 - INFO - moving on ...
+2024-12-03 10:02:03,156 - INFO - task UUID: e0de65ed-e45e-46e0-a57b-c6ad4efbdafe...
+2024-12-03 10:02:03,156 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,157 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,157 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,158 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,158 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:03,158 - INFO - number of supporting files: 1
+2024-12-03 10:02:03,158 - INFO - supporting data file UUID: 598f7475-c056-4a46-8d20-5159c73e5d02.
+2024-12-03 10:02:03,158 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz.
+2024-12-03 10:02:03,158 - INFO - assuming FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz is an FCIDUMP file.
+2024-12-03 10:02:03,171 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:03,172 - INFO - instance_data_object_uuid 598f7475-c056-4a46-8d20-5159c73e5d02 is already in the feature database.  Skipping it!
+2024-12-03 10:02:03,172 - INFO - task UUID: 6918e02b-1e04-40bf-a800-1c9ed100d261...
+2024-12-03 10:02:03,172 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,172 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,172 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,173 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,174 - INFO - number of orbitals:  90
+2024-12-03 10:02:03,174 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,174 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,174 - INFO - moving on ...
+2024-12-03 10:02:03,174 - INFO - task UUID: a2ad41b8-37bb-44e1-be3e-df1052952e9c...
+2024-12-03 10:02:03,174 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,174 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,174 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,176 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,176 - INFO - number of orbitals:  42
+2024-12-03 10:02:03,176 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,176 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,176 - INFO - moving on ...
+2024-12-03 10:02:03,177 - INFO - task UUID: b4968ccd-6711-4173-8f80-f16094b3e0cd...
+2024-12-03 10:02:03,177 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,177 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,177 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,178 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,179 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:03,179 - INFO - number of supporting files: 1
+2024-12-03 10:02:03,179 - INFO - supporting data file UUID: 93698b08-3188-4961-b551-50ac2c1e62b3.
+2024-12-03 10:02:03,179 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz.
+2024-12-03 10:02:03,179 - INFO - assuming FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz is an FCIDUMP file.
+2024-12-03 10:02:03,185 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:03,185 - INFO - instance_data_object_uuid 93698b08-3188-4961-b551-50ac2c1e62b3 is already in the feature database.  Skipping it!
+2024-12-03 10:02:03,185 - INFO - task UUID: ee2925f1-a302-4c21-b33c-5cb30b10270f...
+2024-12-03 10:02:03,185 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,185 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,185 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,187 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,188 - INFO - number of orbitals:  90
+2024-12-03 10:02:03,188 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,188 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,188 - INFO - moving on ...
+2024-12-03 10:02:03,188 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
+2024-12-03 10:02:03,188 - INFO - problem_instance UUID: 7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13
+2024-12-03 10:02:03,188 - INFO - problem_instance short name: planted_solution_0005
+2024-12-03 10:02:03,189 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,189 - INFO - task UUID: a41a284c-7baa-438e-9323-532091c7a78f...
+2024-12-03 10:02:03,190 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,190 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:03,190 - INFO - number of supporting files: 1
+2024-12-03 10:02:03,190 - INFO - supporting data file UUID: 0ddeaaab-a6ef-436b-8189-290afa6408ea.
+2024-12-03 10:02:03,190 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz.
+2024-12-03 10:02:03,190 - INFO - assuming fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz is an FCIDUMP file.
+2024-12-03 10:02:03,196 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:03,197 - INFO - instance_data_object_uuid 0ddeaaab-a6ef-436b-8189-290afa6408ea is already in the feature database.  Skipping it!
+2024-12-03 10:02:03,197 - INFO - parsing ../problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json
+2024-12-03 10:02:03,197 - INFO - problem_instance UUID: edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76
+2024-12-03 10:02:03,197 - INFO - problem_instance short name: na2_0
+2024-12-03 10:02:03,198 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,198 - INFO - task UUID: 4fb7e994-8e7a-4acd-86d4-bb52db824cfc...
+2024-12-03 10:02:03,199 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,199 - INFO - number of orbitals:  36
+2024-12-03 10:02:03,199 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,199 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,199 - INFO - moving on ...
+2024-12-03 10:02:03,199 - INFO - task UUID: f96de7fe-5c88-4083-8c48-72bc094cccfd...
+2024-12-03 10:02:03,200 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,200 - INFO - number of orbitals:  118
+2024-12-03 10:02:03,200 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,200 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,200 - INFO - moving on ...
+2024-12-03 10:02:03,200 - INFO - task UUID: 620e9ff4-07bf-4767-9237-d39aa659b8e5...
+2024-12-03 10:02:03,201 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,202 - INFO - number of orbitals:  68
+2024-12-03 10:02:03,202 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,202 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,202 - INFO - moving on ...
+2024-12-03 10:02:03,202 - INFO - parsing ../problem_instances/problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json
+2024-12-03 10:02:03,203 - INFO - problem_instance UUID: 162f41da-af43-427c-a8bc-ae9fa97ace95
+2024-12-03 10:02:03,203 - INFO - problem_instance short name: O_0
+2024-12-03 10:02:03,203 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,203 - INFO - task UUID: 402d5237-16a3-4eb8-8bd4-5dcf2cb14c36...
+2024-12-03 10:02:03,204 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,204 - INFO - number of orbitals:  22
+2024-12-03 10:02:03,204 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,204 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,204 - INFO - moving on ...
+2024-12-03 10:02:03,204 - INFO - task UUID: b4e88a1e-f05f-4ff7-bd91-b24a5073c6ca...
+2024-12-03 10:02:03,205 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,205 - INFO - number of orbitals:  79
+2024-12-03 10:02:03,205 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,205 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,205 - INFO - moving on ...
+2024-12-03 10:02:03,205 - INFO - task UUID: 85a3a8d6-f2c7-458c-bbc3-25fd76d9afc0...
+2024-12-03 10:02:03,206 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,207 - INFO - number of orbitals:  45
+2024-12-03 10:02:03,207 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,207 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,207 - INFO - moving on ...
+2024-12-03 10:02:03,207 - INFO - parsing ../problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json
+2024-12-03 10:02:03,208 - INFO - problem_instance UUID: b1c5ac4e-9b94-4e89-9557-da2026933172
+2024-12-03 10:02:03,208 - INFO - problem_instance short name: c2_h6_0
+2024-12-03 10:02:03,208 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,208 - INFO - task UUID: 15a25e30-cba9-4f63-80a6-ef95a8c79d41...
+2024-12-03 10:02:03,209 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,209 - INFO - number of orbitals:  58
+2024-12-03 10:02:03,209 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,209 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,209 - INFO - moving on ...
+2024-12-03 10:02:03,209 - INFO - parsing ../problem_instances/problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json
+2024-12-03 10:02:03,210 - INFO - problem_instance UUID: 6d355019-13aa-41fc-a530-31d5f968ba22
+2024-12-03 10:02:03,210 - INFO - problem_instance short name: li_h_0
+2024-12-03 10:02:03,210 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,210 - INFO - task UUID: 92917287-d937-410c-bb70-c1f34224fab7...
+2024-12-03 10:02:03,211 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,212 - INFO - number of orbitals:  19
+2024-12-03 10:02:03,212 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,212 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,212 - INFO - moving on ...
+2024-12-03 10:02:03,212 - INFO - task UUID: 13b4bdcc-1cef-419a-92b1-156febff71d4...
+2024-12-03 10:02:03,213 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,213 - INFO - number of orbitals:  85
+2024-12-03 10:02:03,213 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,213 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,213 - INFO - moving on ...
+2024-12-03 10:02:03,213 - INFO - task UUID: d15db194-aa2d-4de9-8f86-fcffeb82f38b...
+2024-12-03 10:02:03,214 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,214 - INFO - number of orbitals:  44
+2024-12-03 10:02:03,214 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,214 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,214 - INFO - moving on ...
+2024-12-03 10:02:03,214 - INFO - parsing ../problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json
+2024-12-03 10:02:03,215 - INFO - problem_instance UUID: 19cada59-64cc-466c-8809-782a4f574dcc
+2024-12-03 10:02:03,215 - INFO - problem_instance short name: be_0
+2024-12-03 10:02:03,215 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,215 - INFO - task UUID: 3fb92ecd-bcbc-43dd-9f29-aa56ea646b75...
+2024-12-03 10:02:03,216 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,217 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:03,217 - INFO - number of supporting files: 2
+2024-12-03 10:02:03,217 - INFO - supporting data file UUID: cc2b3628-dc13-4a95-8765-37211a995068.
+2024-12-03 10:02:03,217 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz.
+2024-12-03 10:02:03,217 - INFO - assuming fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz is an FCIDUMP file.
+2024-12-03 10:02:03,222 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:03,223 - INFO - instance_data_object_uuid cc2b3628-dc13-4a95-8765-37211a995068 is already in the feature database.  Skipping it!
+2024-12-03 10:02:03,223 - INFO - supporting data file UUID: 79b642b0-4c36-4be3-813f-815ff5d4b99b.
+2024-12-03 10:02:03,223 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk.
+2024-12-03 10:02:03,223 - INFO - assuming be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:03,223 - INFO - task UUID: afdc2f74-eb52-41ae-b72a-30e5a4c07013...
+2024-12-03 10:02:03,224 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,224 - INFO - number of orbitals:  55
+2024-12-03 10:02:03,224 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,224 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,225 - INFO - moving on ...
+2024-12-03 10:02:03,225 - INFO - task UUID: 543e2ed4-a12d-495b-a246-1e4d905ad4a3...
+2024-12-03 10:02:03,226 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,226 - INFO - number of orbitals:  30
+2024-12-03 10:02:03,226 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,226 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,226 - INFO - moving on ...
+2024-12-03 10:02:03,226 - INFO - parsing ../problem_instances/problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json
+2024-12-03 10:02:03,227 - INFO - problem_instance UUID: 02a8c4e9-9d15-4742-b4cc-7f47f69da0e5
+2024-12-03 10:02:03,227 - INFO - problem_instance short name: Cr_1
+2024-12-03 10:02:03,227 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,227 - INFO - task UUID: b24b71b9-971a-4aca-9fc0-7198d16ca9ed...
+2024-12-03 10:02:03,228 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,228 - INFO - number of orbitals:  54
+2024-12-03 10:02:03,228 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,228 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,228 - INFO - moving on ...
+2024-12-03 10:02:03,228 - INFO - task UUID: e604a906-55fa-4b3f-bf17-c24a30312b84...
+2024-12-03 10:02:03,230 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,230 - INFO - number of orbitals:  135
+2024-12-03 10:02:03,230 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,230 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,230 - INFO - moving on ...
+2024-12-03 10:02:03,230 - INFO - task UUID: f4b120e9-acd0-4c7c-89e2-cc082f52f5cf...
+2024-12-03 10:02:03,231 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,231 - INFO - number of orbitals:  88
+2024-12-03 10:02:03,231 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,231 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,231 - INFO - moving on ...
+2024-12-03 10:02:03,231 - INFO - parsing ../problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-03 10:02:03,232 - INFO - problem_instance UUID: c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7
+2024-12-03 10:02:03,232 - INFO - problem_instance short name: Sc_1
+2024-12-03 10:02:03,232 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,232 - INFO - task UUID: ca6f7678-0952-4fe4-83fe-c4455a682132...
+2024-12-03 10:02:03,233 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,233 - INFO - number of orbitals:  54
+2024-12-03 10:02:03,233 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,234 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,234 - INFO - moving on ...
+2024-12-03 10:02:03,234 - INFO - task UUID: 10119019-eea2-45c9-a748-e206780c4235...
+2024-12-03 10:02:03,235 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,235 - INFO - number of orbitals:  135
+2024-12-03 10:02:03,235 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,235 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,235 - INFO - moving on ...
+2024-12-03 10:02:03,235 - INFO - task UUID: 78d5e5ba-0b2c-4cfe-92c5-f1c749150015...
+2024-12-03 10:02:03,236 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,236 - INFO - number of orbitals:  88
+2024-12-03 10:02:03,236 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,236 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,236 - INFO - moving on ...
+2024-12-03 10:02:03,236 - INFO - parsing ../problem_instances/problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json
+2024-12-03 10:02:03,237 - INFO - problem_instance UUID: ea2e13c5-6d80-466e-bd6b-6289e10ed82b
+2024-12-03 10:02:03,237 - INFO - problem_instance short name: h_o_cl_0
+2024-12-03 10:02:03,238 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,238 - INFO - task UUID: bd44e482-057d-42c3-a052-cbd952fa8025...
+2024-12-03 10:02:03,239 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,239 - INFO - number of orbitals:  37
+2024-12-03 10:02:03,239 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,239 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,239 - INFO - moving on ...
+2024-12-03 10:02:03,239 - INFO - task UUID: fea4b4a2-64a1-45c3-a760-83aec702bdca...
+2024-12-03 10:02:03,240 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,241 - INFO - number of orbitals:  78
+2024-12-03 10:02:03,241 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,241 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,241 - INFO - moving on ...
+2024-12-03 10:02:03,241 - INFO - parsing ../problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json
+2024-12-03 10:02:03,242 - INFO - problem_instance UUID: 7ca1486c-06a5-47c1-b8ab-eab491ffc68b
+2024-12-03 10:02:03,242 - INFO - problem_instance short name: c_h2_singlet_0
+2024-12-03 10:02:03,242 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,242 - INFO - task UUID: 5f0ac7ac-1dcc-46a6-bfa0-6e76c73a0bdd...
+2024-12-03 10:02:03,244 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,244 - INFO - number of orbitals:  24
+2024-12-03 10:02:03,244 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,244 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,244 - INFO - moving on ...
+2024-12-03 10:02:03,244 - INFO - task UUID: 6a16e45d-545d-4827-9617-3c83fb323a97...
+2024-12-03 10:02:03,245 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,246 - INFO - number of orbitals:  115
+2024-12-03 10:02:03,246 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,246 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,246 - INFO - moving on ...
+2024-12-03 10:02:03,246 - INFO - task UUID: 8fa0ddcf-9b98-4144-8250-522f38c28b02...
+2024-12-03 10:02:03,247 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,247 - INFO - number of orbitals:  58
+2024-12-03 10:02:03,247 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,247 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,247 - INFO - moving on ...
+2024-12-03 10:02:03,247 - INFO - parsing ../problem_instances/problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
+2024-12-03 10:02:03,250 - INFO - problem_instance UUID: cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8
+2024-12-03 10:02:03,250 - INFO - problem_instance short name: mn_mono
+2024-12-03 10:02:03,250 - INFO - contains 8 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,250 - INFO - task UUID: de3ea361-c2d3-4ab6-add4-ccd43cea6aa8...
+2024-12-03 10:02:03,250 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,250 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,250 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,252 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,252 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:03,253 - INFO - number of supporting files: 1
+2024-12-03 10:02:03,253 - INFO - supporting data file UUID: 68af0b80-3d27-4aba-84f9-bcdd30a9255b.
+2024-12-03 10:02:03,253 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz.
+2024-12-03 10:02:03,253 - INFO - assuming fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz is an FCIDUMP file.
+2024-12-03 10:02:03,259 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:03,260 - INFO - instance_data_object_uuid 68af0b80-3d27-4aba-84f9-bcdd30a9255b is already in the feature database.  Skipping it!
+2024-12-03 10:02:03,260 - INFO - task UUID: 6c39d3a7-c71a-4049-a8c7-3a3a4b61d8da...
+2024-12-03 10:02:03,260 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,260 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,260 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,262 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,262 - INFO - number of orbitals:  30
+2024-12-03 10:02:03,262 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,262 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,262 - INFO - moving on ...
+2024-12-03 10:02:03,262 - INFO - task UUID: 1ade03f3-06b1-4e95-b271-fea5a6343829...
+2024-12-03 10:02:03,263 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,263 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,263 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,264 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,265 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:03,265 - INFO - number of supporting files: 1
+2024-12-03 10:02:03,265 - INFO - supporting data file UUID: f738fcd6-7ddc-4d70-8ff9-4019e3718b04.
+2024-12-03 10:02:03,265 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz.
+2024-12-03 10:02:03,265 - INFO - assuming fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz is an FCIDUMP file.
+2024-12-03 10:02:03,272 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:03,272 - INFO - instance_data_object_uuid f738fcd6-7ddc-4d70-8ff9-4019e3718b04 is already in the feature database.  Skipping it!
+2024-12-03 10:02:03,272 - INFO - task UUID: ff0da1e2-2c76-4589-aefa-c13bb1a1ef8f...
+2024-12-03 10:02:03,272 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,272 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,273 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,274 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,275 - INFO - number of orbitals:  31
+2024-12-03 10:02:03,275 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,275 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,275 - INFO - moving on ...
+2024-12-03 10:02:03,275 - INFO - task UUID: a9c90f98-6557-44d2-9ca0-0c9122f4080c...
+2024-12-03 10:02:03,275 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,275 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,275 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,276 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,277 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:03,277 - INFO - number of supporting files: 1
+2024-12-03 10:02:03,277 - INFO - supporting data file UUID: 027490ba-34f9-4340-89ab-27fd110d2821.
+2024-12-03 10:02:03,277 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz.
+2024-12-03 10:02:03,277 - INFO - assuming fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz is an FCIDUMP file.
+2024-12-03 10:02:03,284 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:03,284 - INFO - instance_data_object_uuid 027490ba-34f9-4340-89ab-27fd110d2821 is already in the feature database.  Skipping it!
+2024-12-03 10:02:03,284 - INFO - task UUID: a16168e2-98cd-430d-a180-84f64b4d5e75...
+2024-12-03 10:02:03,284 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,284 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,285 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,286 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,287 - INFO - number of orbitals:  31
+2024-12-03 10:02:03,287 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,287 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,287 - INFO - moving on ...
+2024-12-03 10:02:03,287 - INFO - task UUID: 590c2f0b-964b-4d09-96ad-101a9be59cab...
+2024-12-03 10:02:03,287 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,287 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,287 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,288 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,289 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:03,289 - INFO - number of supporting files: 1
+2024-12-03 10:02:03,289 - INFO - supporting data file UUID: 72343006-774e-4192-b481-fa840ed25573.
+2024-12-03 10:02:03,289 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz.
+2024-12-03 10:02:03,289 - INFO - assuming fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz is an FCIDUMP file.
+2024-12-03 10:02:03,295 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:03,296 - INFO - instance_data_object_uuid 72343006-774e-4192-b481-fa840ed25573 is already in the feature database.  Skipping it!
+2024-12-03 10:02:03,296 - INFO - task UUID: 6e617348-d0b3-4b6d-9923-ea54ba5cf751...
+2024-12-03 10:02:03,296 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,296 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,296 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,297 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,298 - INFO - number of orbitals:  31
+2024-12-03 10:02:03,298 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,298 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,298 - INFO - moving on ...
+2024-12-03 10:02:03,298 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
+2024-12-03 10:02:03,299 - INFO - problem_instance UUID: e0adafc5-789e-43e6-8f9e-e718da28de3a
+2024-12-03 10:02:03,299 - INFO - problem_instance short name: planted_solution_0004
+2024-12-03 10:02:03,299 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,299 - INFO - task UUID: c9809448-2f3d-40d4-858d-6288a4703af4...
+2024-12-03 10:02:03,300 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,301 - INFO - number of orbitals:  70
+2024-12-03 10:02:03,301 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,301 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,301 - INFO - moving on ...
+2024-12-03 10:02:03,301 - INFO - parsing ../problem_instances/problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json
+2024-12-03 10:02:03,302 - INFO - problem_instance UUID: cc7044d7-28e0-4fe2-bd6b-c9c758da4776
+2024-12-03 10:02:03,302 - INFO - problem_instance short name: h2_o2_0
+2024-12-03 10:02:03,302 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,302 - INFO - task UUID: 85743547-31ba-48ff-b854-220e4b9b620f...
+2024-12-03 10:02:03,303 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,303 - INFO - number of orbitals:  38
+2024-12-03 10:02:03,303 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,303 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,303 - INFO - moving on ...
+2024-12-03 10:02:03,304 - INFO - task UUID: ae328238-7f54-43e2-bf9a-01c60563e578...
+2024-12-03 10:02:03,305 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,305 - INFO - number of orbitals:  88
+2024-12-03 10:02:03,305 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,305 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,305 - INFO - moving on ...
+2024-12-03 10:02:03,305 - INFO - parsing ../problem_instances/problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json
+2024-12-03 10:02:03,306 - INFO - problem_instance UUID: 1c3155e0-3679-4eff-bed0-57a1082672c3
+2024-12-03 10:02:03,306 - INFO - problem_instance short name: c_o_0
+2024-12-03 10:02:03,306 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,306 - INFO - task UUID: 02588640-a5ae-48e6-b28b-f6759886ab70...
+2024-12-03 10:02:03,307 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,308 - INFO - number of orbitals:  28
+2024-12-03 10:02:03,308 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,308 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,308 - INFO - moving on ...
+2024-12-03 10:02:03,308 - INFO - task UUID: 7ea61c79-c0e5-453b-8fd0-b176cb8821a7...
+2024-12-03 10:02:03,309 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,309 - INFO - number of orbitals:  110
+2024-12-03 10:02:03,309 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,309 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,309 - INFO - moving on ...
+2024-12-03 10:02:03,309 - INFO - task UUID: a92f6594-5ccc-4385-9cb5-8c21b4407dcf...
+2024-12-03 10:02:03,310 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,310 - INFO - number of orbitals:  60
+2024-12-03 10:02:03,311 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,311 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,311 - INFO - moving on ...
+2024-12-03 10:02:03,311 - INFO - parsing ../problem_instances/problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json
+2024-12-03 10:02:03,312 - INFO - problem_instance UUID: f90280cc-c860-4ff1-a9ec-4841cec989f7
+2024-12-03 10:02:03,312 - INFO - problem_instance short name: c_s_0
+2024-12-03 10:02:03,312 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,312 - INFO - task UUID: 886855d3-f1a7-4004-a736-417360e81d0a...
+2024-12-03 10:02:03,313 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,313 - INFO - number of orbitals:  32
+2024-12-03 10:02:03,313 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,313 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,313 - INFO - moving on ...
+2024-12-03 10:02:03,313 - INFO - task UUID: 57830810-1133-4c19-9a19-30183dd86a9f...
+2024-12-03 10:02:03,314 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,314 - INFO - number of orbitals:  64
+2024-12-03 10:02:03,314 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,314 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,314 - INFO - moving on ...
+2024-12-03 10:02:03,314 - INFO - parsing ../problem_instances/problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json
+2024-12-03 10:02:03,316 - INFO - problem_instance UUID: bcc86483-2a7e-4271-b6fc-238ef5e682f6
+2024-12-03 10:02:03,316 - INFO - problem_instance short name: VO_0
+2024-12-03 10:02:03,316 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,316 - INFO - task UUID: 63c089b2-1940-4301-89d6-93ecc98c07f1...
+2024-12-03 10:02:03,317 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,317 - INFO - number of orbitals:  76
+2024-12-03 10:02:03,317 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,317 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,317 - INFO - moving on ...
+2024-12-03 10:02:03,317 - INFO - parsing ../problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json
+2024-12-03 10:02:03,318 - INFO - problem_instance UUID: 674b572a-3d6d-4418-8cc2-4755d90367ee
+2024-12-03 10:02:03,318 - INFO - problem_instance short name: h3_c_s_h_0
+2024-12-03 10:02:03,318 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,318 - INFO - task UUID: ff159145-fd97-486b-bf16-fc766b362ea3...
+2024-12-03 10:02:03,320 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,320 - INFO - number of orbitals:  52
+2024-12-03 10:02:03,320 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,320 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,320 - INFO - moving on ...
+2024-12-03 10:02:03,320 - INFO - parsing ../problem_instances/problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json
+2024-12-03 10:02:03,321 - INFO - problem_instance UUID: 0b91f99e-8de5-415d-a78e-f80e45d621ca
+2024-12-03 10:02:03,321 - INFO - problem_instance short name: TiO_0
+2024-12-03 10:02:03,321 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,321 - INFO - task UUID: 84aa9e2d-18e6-4689-9274-28e89ef44080...
+2024-12-03 10:02:03,323 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,323 - INFO - number of orbitals:  76
+2024-12-03 10:02:03,323 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,323 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,323 - INFO - moving on ...
+2024-12-03 10:02:03,323 - INFO - parsing ../problem_instances/problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json
+2024-12-03 10:02:03,324 - INFO - problem_instance UUID: bc202949-d76c-4962-b937-5c12b298b8b4
+2024-12-03 10:02:03,324 - INFO - problem_instance short name: Mn_0
+2024-12-03 10:02:03,324 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,324 - INFO - task UUID: 289f5dfe-e6d5-48a3-a6ae-25088321d3c6...
+2024-12-03 10:02:03,325 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,326 - INFO - number of orbitals:  54
+2024-12-03 10:02:03,326 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,326 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,326 - INFO - moving on ...
+2024-12-03 10:02:03,326 - INFO - task UUID: 24f12fad-130e-44fc-8b07-bc26c5a3d878...
+2024-12-03 10:02:03,327 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,327 - INFO - number of orbitals:  88
+2024-12-03 10:02:03,327 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,327 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,327 - INFO - moving on ...
+2024-12-03 10:02:03,327 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
+2024-12-03 10:02:03,329 - INFO - problem_instance UUID: 766ba2da-e72a-4e03-a739-f97269026fc4
+2024-12-03 10:02:03,330 - INFO - problem_instance short name: planted_solution_0011
+2024-12-03 10:02:03,330 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,330 - INFO - task UUID: 0021e256-8e13-42db-839d-e9155e8af82c...
+2024-12-03 10:02:03,331 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,331 - INFO - number of orbitals:  31
+2024-12-03 10:02:03,331 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,332 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,332 - INFO - moving on ...
+2024-12-03 10:02:03,332 - INFO - parsing ../problem_instances/problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json
+2024-12-03 10:02:03,333 - INFO - problem_instance UUID: e0f6ed02-6502-454b-bf2c-e7994e0510f4
+2024-12-03 10:02:03,333 - INFO - problem_instance short name: c_h4_0
+2024-12-03 10:02:03,333 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,333 - INFO - task UUID: 443371ce-c80d-450d-b281-ac1c4d5ecc4d...
+2024-12-03 10:02:03,334 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,334 - INFO - number of orbitals:  34
+2024-12-03 10:02:03,334 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,334 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,334 - INFO - moving on ...
+2024-12-03 10:02:03,334 - INFO - task UUID: f936469c-1d1e-4295-a006-84a778c1714c...
+2024-12-03 10:02:03,336 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,336 - INFO - number of orbitals:  86
+2024-12-03 10:02:03,336 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,336 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,336 - INFO - moving on ...
+2024-12-03 10:02:03,336 - INFO - parsing ../problem_instances/problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
+2024-12-03 10:02:03,337 - INFO - problem_instance UUID: 664ec8e4-09d5-41cc-6266-ddb26219366f
+2024-12-03 10:02:03,337 - INFO - problem_instance short name: mo_n2
+2024-12-03 10:02:03,338 - INFO - contains 4 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,338 - INFO - task UUID: 00ba4917-d66a-4335-819f-43390dfc9929...
+2024-12-03 10:02:03,338 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,338 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,338 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,339 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,340 - INFO - number of orbitals:  31
+2024-12-03 10:02:03,340 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,340 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,340 - INFO - moving on ...
+2024-12-03 10:02:03,340 - INFO - task UUID: b9cc699a-80f8-4280-9731-23dee4d5a6a5...
+2024-12-03 10:02:03,340 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,340 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,340 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,341 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,342 - INFO - number of orbitals:  46
+2024-12-03 10:02:03,342 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,342 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,342 - INFO - moving on ...
+2024-12-03 10:02:03,342 - INFO - task UUID: dfd78a05-437d-4667-88d7-7e2a3384b816...
+2024-12-03 10:02:03,342 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,342 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,343 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,344 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,345 - INFO - number of orbitals:  46
+2024-12-03 10:02:03,345 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,345 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,345 - INFO - moving on ...
+2024-12-03 10:02:03,345 - INFO - task UUID: 35c1aee4-4ef3-4e18-bc2a-377cf45e8fa1...
+2024-12-03 10:02:03,345 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,345 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,345 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,346 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,347 - INFO - number of orbitals:  30
+2024-12-03 10:02:03,347 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,347 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,347 - INFO - moving on ...
+2024-12-03 10:02:03,347 - INFO - parsing ../problem_instances/problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json
+2024-12-03 10:02:03,348 - INFO - problem_instance UUID: 9b8083ab-ea59-47db-894c-95a0d2ba3cb6
+2024-12-03 10:02:03,348 - INFO - problem_instance short name: h2_o_0
+2024-12-03 10:02:03,348 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,348 - INFO - task UUID: 80d75334-b878-41ec-99a8-b21277f3df60...
+2024-12-03 10:02:03,349 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,350 - INFO - number of orbitals:  24
+2024-12-03 10:02:03,350 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,350 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,350 - INFO - moving on ...
+2024-12-03 10:02:03,350 - INFO - task UUID: 5e576716-0df8-4712-8f03-ea1ac3808e35...
+2024-12-03 10:02:03,351 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,351 - INFO - number of orbitals:  115
+2024-12-03 10:02:03,351 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,351 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,351 - INFO - moving on ...
+2024-12-03 10:02:03,351 - INFO - task UUID: 4e395cc5-b5d2-4b82-95a2-1276262386c8...
+2024-12-03 10:02:03,352 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,353 - INFO - number of orbitals:  58
+2024-12-03 10:02:03,353 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,353 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,353 - INFO - moving on ...
+2024-12-03 10:02:03,353 - INFO - parsing ../problem_instances/problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json
+2024-12-03 10:02:03,353 - INFO - problem_instance UUID: 5524b5e5-adba-4322-9808-69e75e4335b2
+2024-12-03 10:02:03,354 - INFO - problem_instance short name: h3_c_o_h_0
+2024-12-03 10:02:03,354 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,354 - INFO - task UUID: fc3586af-0290-4a4a-81e1-422a1d331a09...
+2024-12-03 10:02:03,355 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,355 - INFO - number of orbitals:  48
+2024-12-03 10:02:03,355 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,355 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,355 - INFO - moving on ...
+2024-12-03 10:02:03,355 - INFO - task UUID: 7ecc9a42-2b18-4179-81ec-583598fa579b...
+2024-12-03 10:02:03,356 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,356 - INFO - number of orbitals:  116
+2024-12-03 10:02:03,357 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,357 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,357 - INFO - moving on ...
+2024-12-03 10:02:03,357 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
+2024-12-03 10:02:03,357 - INFO - problem_instance UUID: bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8
+2024-12-03 10:02:03,357 - INFO - problem_instance short name: planted_solution_0010
+2024-12-03 10:02:03,357 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,357 - INFO - task UUID: 7cc1ed5c-0dcb-4315-9e51-2ae94b5cdd02...
+2024-12-03 10:02:03,358 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,359 - INFO - number of orbitals:  30
+2024-12-03 10:02:03,359 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,359 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,359 - INFO - moving on ...
+2024-12-03 10:02:03,359 - INFO - parsing ../problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json
+2024-12-03 10:02:03,360 - INFO - problem_instance UUID: b8fe08a4-82fe-4636-9812-b1e0666f95b5
+2024-12-03 10:02:03,360 - INFO - problem_instance short name: Cr_0
+2024-12-03 10:02:03,360 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,360 - INFO - task UUID: 5d85532e-9116-48a1-9810-7925c9ed9c57...
+2024-12-03 10:02:03,361 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,361 - INFO - number of orbitals:  54
+2024-12-03 10:02:03,361 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,361 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,361 - INFO - moving on ...
+2024-12-03 10:02:03,361 - INFO - task UUID: 35b59fd4-e046-4d69-ba52-4b94a7777ac3...
+2024-12-03 10:02:03,362 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,362 - INFO - number of orbitals:  88
+2024-12-03 10:02:03,362 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,362 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,362 - INFO - moving on ...
+2024-12-03 10:02:03,362 - INFO - parsing ../problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
+2024-12-03 10:02:03,364 - INFO - problem_instance UUID: dc8bdc56-5ebd-4996-6b81-81b1a06d8c76
+2024-12-03 10:02:03,364 - INFO - problem_instance short name: blue_dimer
+2024-12-03 10:02:03,364 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,364 - INFO - task UUID: 9da97ef6-4bad-4c82-8576-9b8e539a7ba8...
+2024-12-03 10:02:03,364 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,364 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,364 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,365 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,366 - INFO - number of orbitals:  18
+2024-12-03 10:02:03,366 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,366 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,366 - INFO - moving on ...
+2024-12-03 10:02:03,366 - INFO - task UUID: f20db1b1-86e3-4ddf-96ff-a6d37f331935...
+2024-12-03 10:02:03,366 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,366 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,366 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,367 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,368 - INFO - number of orbitals:  22
+2024-12-03 10:02:03,368 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,368 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,368 - INFO - moving on ...
+2024-12-03 10:02:03,368 - INFO - task UUID: 742be33c-0982-4b06-b324-1d86242e28d9...
+2024-12-03 10:02:03,368 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,368 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,368 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,369 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,370 - INFO - number of orbitals:  34
+2024-12-03 10:02:03,370 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,370 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,370 - INFO - moving on ...
+2024-12-03 10:02:03,370 - INFO - task UUID: 3b49563d-948a-4ecb-84a0-d3c0c2c0d217...
+2024-12-03 10:02:03,370 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,370 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,370 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,371 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,372 - INFO - number of orbitals:  36
+2024-12-03 10:02:03,372 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,372 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,372 - INFO - moving on ...
+2024-12-03 10:02:03,372 - INFO - task UUID: 950da653-13ce-4cd7-95d8-5045ab03d4bc...
+2024-12-03 10:02:03,372 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,372 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,372 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,373 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,374 - INFO - number of orbitals:  18
+2024-12-03 10:02:03,374 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,374 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,374 - INFO - moving on ...
+2024-12-03 10:02:03,374 - INFO - task UUID: 13821f5c-78a6-485c-9006-a17a234cde9f...
+2024-12-03 10:02:03,374 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,374 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,374 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,375 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,376 - INFO - number of orbitals:  22
+2024-12-03 10:02:03,376 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,376 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,376 - INFO - moving on ...
+2024-12-03 10:02:03,376 - INFO - task UUID: 765594e5-44ac-41a2-89a7-f2ac03536379...
+2024-12-03 10:02:03,376 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,376 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,376 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,377 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,378 - INFO - number of orbitals:  34
+2024-12-03 10:02:03,378 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,378 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,378 - INFO - moving on ...
+2024-12-03 10:02:03,378 - INFO - task UUID: 858b9683-fc6c-4ebe-8c33-27f0d848f24f...
+2024-12-03 10:02:03,378 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,378 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,378 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,380 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,380 - INFO - number of orbitals:  36
+2024-12-03 10:02:03,380 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,380 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,380 - INFO - moving on ...
+2024-12-03 10:02:03,380 - INFO - task UUID: 1a013e9f-7eab-4a1b-b486-1d9e2d99e754...
+2024-12-03 10:02:03,380 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,380 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,381 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,382 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,382 - INFO - number of orbitals:  19
+2024-12-03 10:02:03,382 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,382 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,382 - INFO - moving on ...
+2024-12-03 10:02:03,382 - INFO - task UUID: 001a0d11-165a-49c5-a334-643023029f40...
+2024-12-03 10:02:03,382 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,383 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,383 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,384 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,384 - INFO - number of orbitals:  28
+2024-12-03 10:02:03,385 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,385 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,385 - INFO - moving on ...
+2024-12-03 10:02:03,385 - INFO - task UUID: 1c9508e3-b9fe-44f1-ae58-c6339ef43f47...
+2024-12-03 10:02:03,385 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,385 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,385 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,386 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,387 - INFO - number of orbitals:  34
+2024-12-03 10:02:03,387 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,387 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,387 - INFO - moving on ...
+2024-12-03 10:02:03,387 - INFO - task UUID: 6713517a-ab65-4381-aae1-0839dcd6c1a0...
+2024-12-03 10:02:03,387 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,387 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,387 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,388 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,389 - INFO - number of orbitals:  36
+2024-12-03 10:02:03,389 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,389 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,389 - INFO - moving on ...
+2024-12-03 10:02:03,389 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
+2024-12-03 10:02:03,390 - INFO - problem_instance UUID: 00043d56-ed63-4266-907c-99c95c51b9db
+2024-12-03 10:02:03,390 - INFO - problem_instance short name: planted_solution_0002
+2024-12-03 10:02:03,390 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,390 - INFO - task UUID: 0deae366-42de-4081-914d-db85c6b47168...
+2024-12-03 10:02:03,391 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,392 - INFO - number of orbitals:  69
+2024-12-03 10:02:03,392 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,392 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,392 - INFO - moving on ...
+2024-12-03 10:02:03,392 - INFO - parsing ../problem_instances/problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json
+2024-12-03 10:02:03,393 - INFO - problem_instance UUID: 586ce6a9-1876-459e-9b6c-be8bb1c4d1a5
+2024-12-03 10:02:03,393 - INFO - problem_instance short name: h_cl_0
+2024-12-03 10:02:03,393 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,393 - INFO - task UUID: fa3bc2a8-8067-4088-909a-2ddfa655ebfb...
+2024-12-03 10:02:03,394 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,394 - INFO - number of orbitals:  23
+2024-12-03 10:02:03,394 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,394 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,394 - INFO - moving on ...
+2024-12-03 10:02:03,394 - INFO - task UUID: 8f39fc4f-91dc-4f67-ab5c-00e8ffc866c4...
+2024-12-03 10:02:03,395 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,395 - INFO - number of orbitals:  89
+2024-12-03 10:02:03,396 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,396 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,396 - INFO - moving on ...
+2024-12-03 10:02:03,396 - INFO - task UUID: f0637f33-3c53-4f01-8cf7-cfd9c6f39a51...
+2024-12-03 10:02:03,397 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,397 - INFO - number of orbitals:  48
+2024-12-03 10:02:03,397 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,397 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,397 - INFO - moving on ...
+2024-12-03 10:02:03,397 - INFO - parsing ../problem_instances/problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
+2024-12-03 10:02:03,398 - INFO - problem_instance UUID: 7213642b-5f16-48be-d5e5-2bc42ebb8526
+2024-12-03 10:02:03,398 - INFO - problem_instance short name: ru_mono
+2024-12-03 10:02:03,398 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,398 - INFO - task UUID: 5509795a-90ce-45d6-b03d-db956a5da5b2...
+2024-12-03 10:02:03,398 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,399 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,399 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,400 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,400 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:03,400 - INFO - number of supporting files: 1
+2024-12-03 10:02:03,401 - INFO - supporting data file UUID: cb60079d-5a30-4e3a-89d5-dbe95822df5e.
+2024-12-03 10:02:03,401 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz.
+2024-12-03 10:02:03,401 - INFO - assuming fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz is an FCIDUMP file.
+2024-12-03 10:02:03,407 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:03,408 - INFO - instance_data_object_uuid cb60079d-5a30-4e3a-89d5-dbe95822df5e is already in the feature database.  Skipping it!
+2024-12-03 10:02:03,408 - INFO - task UUID: bc3520b5-bf25-4a43-892c-8d7e9a690fe2...
+2024-12-03 10:02:03,408 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,408 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,408 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,409 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,410 - INFO - number of orbitals:  34
+2024-12-03 10:02:03,410 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,410 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,410 - INFO - moving on ...
+2024-12-03 10:02:03,410 - INFO - task UUID: d937e005-3688-4138-9465-426798087395...
+2024-12-03 10:02:03,410 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,410 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,410 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,411 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,412 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:03,412 - INFO - number of supporting files: 1
+2024-12-03 10:02:03,412 - INFO - supporting data file UUID: 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.
+2024-12-03 10:02:03,412 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz.
+2024-12-03 10:02:03,412 - INFO - assuming fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz is an FCIDUMP file.
+2024-12-03 10:02:03,418 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:03,418 - INFO - instance_data_object_uuid 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b is already in the feature database.  Skipping it!
+2024-12-03 10:02:03,418 - INFO - task UUID: ace55695-1ca9-4153-8fd4-55ed6658cf8c...
+2024-12-03 10:02:03,418 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,419 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,419 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,420 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,420 - INFO - number of orbitals:  36
+2024-12-03 10:02:03,420 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,421 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,421 - INFO - moving on ...
+2024-12-03 10:02:03,421 - INFO - task UUID: dab492c3-27fe-4ac3-8c98-de2563caf66c...
+2024-12-03 10:02:03,421 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,421 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,421 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,422 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,422 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:03,422 - INFO - number of supporting files: 1
+2024-12-03 10:02:03,422 - INFO - supporting data file UUID: 51f7d629-9a0e-4688-8562-59a5f0c0a404.
+2024-12-03 10:02:03,422 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz.
+2024-12-03 10:02:03,422 - INFO - assuming fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz is an FCIDUMP file.
+2024-12-03 10:02:03,428 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:03,428 - INFO - instance_data_object_uuid 51f7d629-9a0e-4688-8562-59a5f0c0a404 is already in the feature database.  Skipping it!
+2024-12-03 10:02:03,429 - INFO - task UUID: a475af8e-cb0b-4533-906d-a6b8eda313e7...
+2024-12-03 10:02:03,429 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,429 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,429 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,430 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,431 - INFO - number of orbitals:  34
+2024-12-03 10:02:03,431 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,431 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,431 - INFO - moving on ...
+2024-12-03 10:02:03,431 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
+2024-12-03 10:02:03,432 - INFO - problem_instance UUID: b57eb979-5c09-4974-97b4-5862e109a1ae
+2024-12-03 10:02:03,432 - INFO - problem_instance short name: planted_solution_0008
+2024-12-03 10:02:03,432 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,432 - INFO - task UUID: af56de36-35aa-44b9-8eb7-b9c1e8f7d0f3...
+2024-12-03 10:02:03,433 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,433 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:03,433 - INFO - number of supporting files: 1
+2024-12-03 10:02:03,433 - INFO - supporting data file UUID: 44060124-8f2d-4a91-80a9-5a29f0f4f716.
+2024-12-03 10:02:03,433 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz.
+2024-12-03 10:02:03,433 - INFO - assuming fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz is an FCIDUMP file.
+2024-12-03 10:02:03,439 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:03,439 - INFO - instance_data_object_uuid 44060124-8f2d-4a91-80a9-5a29f0f4f716 is already in the feature database.  Skipping it!
+2024-12-03 10:02:03,439 - INFO - parsing ../problem_instances/problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json
+2024-12-03 10:02:03,441 - INFO - problem_instance UUID: 2140edd4-8eb3-4270-b753-278334998e3d
+2024-12-03 10:02:03,442 - INFO - problem_instance short name: CrO_0
+2024-12-03 10:02:03,442 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,442 - INFO - task UUID: e0101b06-dfd6-4caa-8580-a9815b225204...
+2024-12-03 10:02:03,443 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,443 - INFO - number of orbitals:  76
+2024-12-03 10:02:03,443 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,443 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,443 - INFO - moving on ...
+2024-12-03 10:02:03,443 - INFO - parsing ../problem_instances/problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json
+2024-12-03 10:02:03,444 - INFO - problem_instance UUID: 0c1dfb55-f021-409a-80b1-79c8c2908095
+2024-12-03 10:02:03,444 - INFO - problem_instance short name: si2_h6_0
+2024-12-03 10:02:03,444 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,444 - INFO - task UUID: 109f95c5-8561-458c-8f41-72be596b87e6...
+2024-12-03 10:02:03,445 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,445 - INFO - number of orbitals:  66
+2024-12-03 10:02:03,445 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,445 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,445 - INFO - moving on ...
+2024-12-03 10:02:03,445 - INFO - parsing ../problem_instances/problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json
+2024-12-03 10:02:03,446 - INFO - problem_instance UUID: 0ca102a7-dad4-4d42-8c73-9acfa45378d7
+2024-12-03 10:02:03,446 - INFO - problem_instance short name: c2_h2_0
+2024-12-03 10:02:03,446 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,446 - INFO - task UUID: 2761e36e-f001-42af-8086-f507b5643ec8...
+2024-12-03 10:02:03,447 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,447 - INFO - number of orbitals:  38
+2024-12-03 10:02:03,448 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,448 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,448 - INFO - moving on ...
+2024-12-03 10:02:03,448 - INFO - task UUID: b1352b0c-aa96-4f58-a0e2-356d3c43c8a1...
+2024-12-03 10:02:03,449 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,449 - INFO - number of orbitals:  88
+2024-12-03 10:02:03,449 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,449 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,449 - INFO - moving on ...
+2024-12-03 10:02:03,449 - INFO - parsing ../problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json
+2024-12-03 10:02:03,450 - INFO - problem_instance UUID: 0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57
+2024-12-03 10:02:03,450 - INFO - problem_instance short name: p_h3_0
+2024-12-03 10:02:03,450 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,450 - INFO - task UUID: af399f2b-a4f8-4fec-aca2-7c126ed989a5...
+2024-12-03 10:02:03,451 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,451 - INFO - number of orbitals:  33
+2024-12-03 10:02:03,451 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,451 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,451 - INFO - moving on ...
+2024-12-03 10:02:03,451 - INFO - task UUID: 819ff18a-5aad-46df-83ef-bd209e44936b...
+2024-12-03 10:02:03,452 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,452 - INFO - number of orbitals:  76
+2024-12-03 10:02:03,453 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,453 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,453 - INFO - moving on ...
+2024-12-03 10:02:03,453 - INFO - parsing ../problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json
+2024-12-03 10:02:03,453 - INFO - problem_instance UUID: 379781b8-5732-492e-9fca-6fad3fc3692a
+2024-12-03 10:02:03,454 - INFO - problem_instance short name: c_h3_cl_0
+2024-12-03 10:02:03,454 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,454 - INFO - task UUID: 0667179a-19eb-44b9-a544-dae8793fdc3f...
+2024-12-03 10:02:03,455 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,455 - INFO - number of orbitals:  47
+2024-12-03 10:02:03,455 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,455 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,455 - INFO - moving on ...
+2024-12-03 10:02:03,455 - INFO - task UUID: ae315bef-f3c6-4c84-93c5-0d8ab510ece3...
+2024-12-03 10:02:03,456 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,456 - INFO - number of orbitals:  106
+2024-12-03 10:02:03,456 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,456 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,456 - INFO - moving on ...
+2024-12-03 10:02:03,456 - INFO - parsing ../problem_instances/problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json
+2024-12-03 10:02:03,458 - INFO - problem_instance UUID: 11c8be98-d9c9-40ea-8d88-ea8c555028f6
+2024-12-03 10:02:03,458 - INFO - problem_instance short name: Mn_1
+2024-12-03 10:02:03,458 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,458 - INFO - task UUID: 9d82f7d4-165d-4499-8add-361a770d1d44...
+2024-12-03 10:02:03,459 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,459 - INFO - number of orbitals:  54
+2024-12-03 10:02:03,459 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,459 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,459 - INFO - moving on ...
+2024-12-03 10:02:03,459 - INFO - task UUID: 29eecba9-3d4d-4672-8b19-475f53b2f1be...
+2024-12-03 10:02:03,460 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,460 - INFO - number of orbitals:  88
+2024-12-03 10:02:03,460 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,460 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,460 - INFO - moving on ...
+2024-12-03 10:02:03,461 - INFO - parsing ../problem_instances/problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json
+2024-12-03 10:02:03,462 - INFO - problem_instance UUID: f1a6b508-75e8-4afb-9c81-fc61af11b523
+2024-12-03 10:02:03,462 - INFO - problem_instance short name: n2_h4_0
+2024-12-03 10:02:03,462 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,462 - INFO - task UUID: 828c931b-4d5a-486e-ba26-abb293c1ccef...
+2024-12-03 10:02:03,463 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,463 - INFO - number of orbitals:  48
+2024-12-03 10:02:03,463 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,463 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,463 - INFO - moving on ...
+2024-12-03 10:02:03,463 - INFO - parsing ../problem_instances/problem_instance.benzene.f377cc27-366a-45af-b45a-c8478e4b6199.json
+2024-12-03 10:02:03,464 - INFO - problem_instance UUID: f377cc27-366a-45af-b45a-c8478e4b6199
+2024-12-03 10:02:03,464 - INFO - problem_instance short name: benzene
+2024-12-03 10:02:03,464 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,464 - INFO - task UUID: b86457a4-abf4-43c9-9c08-2397e95b7c0f...
+2024-12-03 10:02:03,464 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,464 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,464 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,466 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,466 - INFO - number of orbitals:  30
+2024-12-03 10:02:03,466 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,466 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,467 - INFO - moving on ...
+2024-12-03 10:02:03,467 - INFO - task UUID: 7148b36a-0571-4a41-9239-19a97339f68a...
+2024-12-03 10:02:03,467 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,467 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,467 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,468 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,468 - INFO - number of orbitals:  108
+2024-12-03 10:02:03,468 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,469 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,469 - INFO - moving on ...
+2024-12-03 10:02:03,469 - INFO - parsing ../problem_instances/problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json
+2024-12-03 10:02:03,469 - INFO - problem_instance UUID: 13c7144d-047e-4431-8d02-0b1d14c0526b
+2024-12-03 10:02:03,470 - INFO - problem_instance short name: si_h4_0
+2024-12-03 10:02:03,470 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,470 - INFO - task UUID: 2eaee11d-c1a0-4d2b-b29b-a38e658572f2...
+2024-12-03 10:02:03,471 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,471 - INFO - number of orbitals:  38
+2024-12-03 10:02:03,471 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,471 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,471 - INFO - moving on ...
+2024-12-03 10:02:03,471 - INFO - task UUID: 6ca72d49-425b-43f3-96e7-4067bacd0596...
+2024-12-03 10:02:03,472 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,472 - INFO - number of orbitals:  90
+2024-12-03 10:02:03,472 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,472 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,472 - INFO - moving on ...
+2024-12-03 10:02:03,472 - INFO - parsing ../problem_instances/problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json
+2024-12-03 10:02:03,473 - INFO - problem_instance UUID: e48e7467-1fcd-478b-a599-f4ce881c57b9
+2024-12-03 10:02:03,474 - INFO - problem_instance short name: li_f_0
+2024-12-03 10:02:03,474 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,474 - INFO - task UUID: 80043b93-039c-4d5a-abcb-84b8f25f7abb...
+2024-12-03 10:02:03,475 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,475 - INFO - number of orbitals:  28
+2024-12-03 10:02:03,475 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,475 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,475 - INFO - moving on ...
+2024-12-03 10:02:03,475 - INFO - task UUID: 0485949f-722c-49ee-a748-eec54801f021...
+2024-12-03 10:02:03,476 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,476 - INFO - number of orbitals:  110
+2024-12-03 10:02:03,477 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,477 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,477 - INFO - moving on ...
+2024-12-03 10:02:03,477 - INFO - task UUID: b80345ff-5df9-4fb3-86ab-0a25188b296d...
+2024-12-03 10:02:03,478 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,478 - INFO - number of orbitals:  60
+2024-12-03 10:02:03,478 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,478 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,479 - INFO - moving on ...
+2024-12-03 10:02:03,479 - INFO - parsing ../problem_instances/problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json
+2024-12-03 10:02:03,480 - INFO - problem_instance UUID: e3e78b41-577d-4536-a63f-7e968eeb6493
+2024-12-03 10:02:03,480 - INFO - problem_instance short name: f2_0
+2024-12-03 10:02:03,480 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,480 - INFO - task UUID: 94fc2317-29af-43a1-aaec-dade9850ca27...
+2024-12-03 10:02:03,481 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,482 - INFO - number of orbitals:  28
+2024-12-03 10:02:03,482 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,482 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,482 - INFO - moving on ...
+2024-12-03 10:02:03,482 - INFO - task UUID: fa8e83f2-cec5-4609-9b77-d713608a6b53...
+2024-12-03 10:02:03,483 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,483 - INFO - number of orbitals:  110
+2024-12-03 10:02:03,483 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,483 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,484 - INFO - moving on ...
+2024-12-03 10:02:03,484 - INFO - task UUID: 3fb371ad-c738-40ae-b9ae-80e5bce8f2ac...
+2024-12-03 10:02:03,485 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,485 - INFO - number of orbitals:  60
+2024-12-03 10:02:03,485 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,485 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,485 - INFO - moving on ...
+2024-12-03 10:02:03,485 - INFO - parsing ../problem_instances/problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json
+2024-12-03 10:02:03,486 - INFO - problem_instance UUID: c1e4c7dd-2dc4-4dd0-889d-fb34f602965a
+2024-12-03 10:02:03,486 - INFO - problem_instance short name: Ti_0
+2024-12-03 10:02:03,486 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,486 - INFO - task UUID: ab61c91a-68ea-401f-a3ad-392e83ee802e...
+2024-12-03 10:02:03,487 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,487 - INFO - number of orbitals:  54
+2024-12-03 10:02:03,487 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,487 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,487 - INFO - moving on ...
+2024-12-03 10:02:03,487 - INFO - task UUID: 0c023ffe-8453-4f5f-b29e-7863589fb191...
+2024-12-03 10:02:03,488 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,488 - INFO - number of orbitals:  88
+2024-12-03 10:02:03,488 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,488 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,488 - INFO - moving on ...
+2024-12-03 10:02:03,489 - INFO - parsing ../problem_instances/problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json
+2024-12-03 10:02:03,489 - INFO - problem_instance UUID: 9823b0dd-87b6-4793-9741-e8cbcf2b50c0
+2024-12-03 10:02:03,489 - INFO - problem_instance short name: Ti_1
+2024-12-03 10:02:03,489 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,489 - INFO - task UUID: 2cd76a23-0514-458a-b588-94e2d10564d3...
+2024-12-03 10:02:03,490 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,490 - INFO - number of orbitals:  54
+2024-12-03 10:02:03,491 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,491 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,491 - INFO - moving on ...
+2024-12-03 10:02:03,491 - INFO - task UUID: c7049602-5460-4277-8148-d9c66012f8f0...
+2024-12-03 10:02:03,492 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,492 - INFO - number of orbitals:  88
+2024-12-03 10:02:03,492 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,492 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,492 - INFO - moving on ...
+2024-12-03 10:02:03,492 - INFO - parsing ../problem_instances/problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
+2024-12-03 10:02:03,493 - INFO - problem_instance UUID: a8895776-3583-4884-fbc7-d6f9df21a7ac
+2024-12-03 10:02:03,493 - INFO - problem_instance short name: fe_red
+2024-12-03 10:02:03,493 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,493 - INFO - task UUID: 4970c526-817f-4c04-8d7e-797526d5948d...
+2024-12-03 10:02:03,493 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,493 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,493 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,494 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,495 - INFO - number of orbitals:  45
+2024-12-03 10:02:03,495 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,495 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,495 - INFO - moving on ...
+2024-12-03 10:02:03,495 - INFO - task UUID: d27fb590-4e90-4d5a-bdb8-37fbf22f528b...
+2024-12-03 10:02:03,495 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,495 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,495 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,496 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,497 - INFO - number of orbitals:  53
+2024-12-03 10:02:03,497 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,497 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,497 - INFO - moving on ...
+2024-12-03 10:02:03,497 - INFO - task UUID: a7cd2501-2f67-4fcd-b428-f6620f3596fe...
+2024-12-03 10:02:03,497 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,497 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,497 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,498 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,499 - INFO - number of orbitals:  58
+2024-12-03 10:02:03,499 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,499 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,499 - INFO - moving on ...
+2024-12-03 10:02:03,499 - INFO - task UUID: d3bcc63c-57ad-4346-8290-e36447186440...
+2024-12-03 10:02:03,499 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,499 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,499 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,500 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,501 - INFO - number of orbitals:  44
+2024-12-03 10:02:03,501 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,501 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,501 - INFO - moving on ...
+2024-12-03 10:02:03,501 - INFO - task UUID: 41907f9f-923d-49e3-80a9-519962110ae7...
+2024-12-03 10:02:03,501 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,501 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,501 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,502 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,503 - INFO - number of orbitals:  54
+2024-12-03 10:02:03,503 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,503 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,503 - INFO - moving on ...
+2024-12-03 10:02:03,503 - INFO - task UUID: ad9ceeaf-d7be-46b7-95a9-15bfd33f5022...
+2024-12-03 10:02:03,503 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,503 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,503 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,504 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,505 - INFO - number of orbitals:  55
+2024-12-03 10:02:03,505 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,505 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,505 - INFO - moving on ...
+2024-12-03 10:02:03,505 - INFO - task UUID: adecdd92-73c7-416d-90da-b7a3da7ed50b...
+2024-12-03 10:02:03,505 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,505 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,505 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,506 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,507 - INFO - number of orbitals:  44
+2024-12-03 10:02:03,507 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,507 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,507 - INFO - moving on ...
+2024-12-03 10:02:03,507 - INFO - task UUID: 03c70feb-49b8-4113-831a-05e3ae55c66b...
+2024-12-03 10:02:03,507 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,507 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,507 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,508 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,509 - INFO - number of orbitals:  54
+2024-12-03 10:02:03,509 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,509 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,509 - INFO - moving on ...
+2024-12-03 10:02:03,509 - INFO - task UUID: 0e936335-6370-4587-92f0-02eafaf650ed...
+2024-12-03 10:02:03,509 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,509 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,509 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,510 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,511 - INFO - number of orbitals:  55
+2024-12-03 10:02:03,511 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,511 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,511 - INFO - moving on ...
+2024-12-03 10:02:03,511 - INFO - parsing ../problem_instances/problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json
+2024-12-03 10:02:03,512 - INFO - problem_instance UUID: 67f72316-2262-44fb-8c0a-e159e1cd0cf0
+2024-12-03 10:02:03,512 - INFO - problem_instance short name: Sc_0
+2024-12-03 10:02:03,512 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,512 - INFO - task UUID: fb87d637-aaab-4e8f-8898-4ecca8bd0fe0...
+2024-12-03 10:02:03,514 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,514 - INFO - number of orbitals:  54
+2024-12-03 10:02:03,514 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,514 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,514 - INFO - moving on ...
+2024-12-03 10:02:03,514 - INFO - task UUID: 96c6a0d7-8a1e-4189-a934-833b80ade346...
+2024-12-03 10:02:03,515 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,515 - INFO - number of orbitals:  135
+2024-12-03 10:02:03,515 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,515 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,515 - INFO - moving on ...
+2024-12-03 10:02:03,515 - INFO - task UUID: dc1da839-0ccc-434c-bf9c-a3874ffc3b1c...
+2024-12-03 10:02:03,516 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,517 - INFO - number of orbitals:  88
+2024-12-03 10:02:03,517 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,517 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,517 - INFO - moving on ...
+2024-12-03 10:02:03,517 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
+2024-12-03 10:02:03,518 - INFO - problem_instance UUID: 42958a3e-8b35-4992-acd8-6711848066c1
+2024-12-03 10:02:03,518 - INFO - problem_instance short name: planted_solution_0006
+2024-12-03 10:02:03,518 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,518 - INFO - task UUID: d28f02ba-d43f-4df9-a01a-f1e8ac326e08...
+2024-12-03 10:02:03,519 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,519 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:03,519 - INFO - number of supporting files: 1
+2024-12-03 10:02:03,519 - INFO - supporting data file UUID: a4b9a6bd-4479-44b2-b172-642f74396781.
+2024-12-03 10:02:03,519 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz.
+2024-12-03 10:02:03,519 - INFO - assuming fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz is an FCIDUMP file.
+2024-12-03 10:02:03,525 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:03,526 - INFO - instance_data_object_uuid a4b9a6bd-4479-44b2-b172-642f74396781 is already in the feature database.  Skipping it!
+2024-12-03 10:02:03,526 - INFO - parsing ../problem_instances/problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json
+2024-12-03 10:02:03,527 - INFO - problem_instance UUID: 25fd617b-8e7f-4422-9e97-cc3f6b0d3876
+2024-12-03 10:02:03,527 - INFO - problem_instance short name: h2_c_o_0
+2024-12-03 10:02:03,527 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,527 - INFO - task UUID: d58cb72b-e144-4164-aec0-309aaef6394c...
+2024-12-03 10:02:03,529 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,529 - INFO - number of orbitals:  38
+2024-12-03 10:02:03,529 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,529 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,530 - INFO - moving on ...
+2024-12-03 10:02:03,530 - INFO - task UUID: ed09e1bf-40f3-4bf0-b9c7-7bb1990c5cae...
+2024-12-03 10:02:03,531 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,531 - INFO - number of orbitals:  88
+2024-12-03 10:02:03,531 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,531 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,531 - INFO - moving on ...
+2024-12-03 10:02:03,531 - INFO - parsing ../problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-03 10:02:03,532 - INFO - problem_instance UUID: 0e393c20-3915-42b9-a8aa-29bf53548269
+2024-12-03 10:02:03,532 - INFO - problem_instance short name: cl2_0
+2024-12-03 10:02:03,532 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,532 - INFO - task UUID: c01649e2-8c5c-4827-a037-1ede2159e558...
+2024-12-03 10:02:03,533 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,533 - INFO - number of orbitals:  36
+2024-12-03 10:02:03,533 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,533 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,534 - INFO - moving on ...
+2024-12-03 10:02:03,534 - INFO - task UUID: 214bb702-d7bc-4141-8cf3-f6979ba0f67a...
+2024-12-03 10:02:03,535 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,535 - INFO - number of orbitals:  118
+2024-12-03 10:02:03,535 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,535 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,535 - INFO - moving on ...
+2024-12-03 10:02:03,535 - INFO - task UUID: 35e4c771-0f4f-4413-b42f-132f1e606cb0...
+2024-12-03 10:02:03,536 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,536 - INFO - number of orbitals:  68
+2024-12-03 10:02:03,536 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,536 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,536 - INFO - moving on ...
+2024-12-03 10:02:03,536 - INFO - parsing ../problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-03 10:02:03,537 - INFO - problem_instance UUID: 7437abf0-1394-47ce-9218-d181f1732112
+2024-12-03 10:02:03,537 - INFO - problem_instance short name: ScO_0
+2024-12-03 10:02:03,537 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,537 - INFO - task UUID: 9fa4fc3a-b0b9-4eaa-99ee-0469ae5a511d...
+2024-12-03 10:02:03,538 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,539 - INFO - number of orbitals:  76
+2024-12-03 10:02:03,539 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,539 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,539 - INFO - moving on ...
+2024-12-03 10:02:03,539 - INFO - parsing ../problem_instances/problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json
+2024-12-03 10:02:03,540 - INFO - problem_instance UUID: d5c7ab73-dfc1-499e-9027-601476004107
+2024-12-03 10:02:03,540 - INFO - problem_instance short name: Cu_1
+2024-12-03 10:02:03,540 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,540 - INFO - task UUID: 5f5fee92-5821-4d38-a54a-d204660f205f...
+2024-12-03 10:02:03,541 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,541 - INFO - number of orbitals:  54
+2024-12-03 10:02:03,541 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,541 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,541 - INFO - moving on ...
+2024-12-03 10:02:03,541 - INFO - task UUID: 1c7f5399-8982-4daf-81a5-7cef4e4588cc...
+2024-12-03 10:02:03,542 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,542 - INFO - number of orbitals:  88
+2024-12-03 10:02:03,542 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,543 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,543 - INFO - moving on ...
+2024-12-03 10:02:03,543 - INFO - parsing ../problem_instances/problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json
+2024-12-03 10:02:03,543 - INFO - problem_instance UUID: 1448d27d-bfa9-470f-a6c8-864a295b66f4
+2024-12-03 10:02:03,543 - INFO - problem_instance short name: Cu_0
+2024-12-03 10:02:03,544 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,544 - INFO - task UUID: 7f0518e8-e2c8-4912-8268-4de4cd504084...
+2024-12-03 10:02:03,545 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,545 - INFO - number of orbitals:  54
+2024-12-03 10:02:03,545 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,545 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,545 - INFO - moving on ...
+2024-12-03 10:02:03,545 - INFO - task UUID: 0f5171c4-cf55-4a82-99a2-c72edebce9c9...
+2024-12-03 10:02:03,547 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,547 - INFO - number of orbitals:  88
+2024-12-03 10:02:03,547 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,547 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,547 - INFO - moving on ...
+2024-12-03 10:02:03,547 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
+2024-12-03 10:02:03,548 - INFO - problem_instance UUID: 3d3b9e8a-7842-4ca1-bd82-eddb9804972d
+2024-12-03 10:02:03,548 - INFO - problem_instance short name: planted_solution_0001
+2024-12-03 10:02:03,549 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,549 - INFO - task UUID: be3812d3-5975-4736-8a23-96d64e50e66a...
+2024-12-03 10:02:03,550 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,550 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:03,550 - INFO - number of supporting files: 1
+2024-12-03 10:02:03,551 - INFO - supporting data file UUID: 3add17d8-cb86-4ae5-8474-96d272269d80.
+2024-12-03 10:02:03,551 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz.
+2024-12-03 10:02:03,551 - INFO - assuming fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz is an FCIDUMP file.
+2024-12-03 10:02:03,558 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:03,558 - INFO - instance_data_object_uuid 3add17d8-cb86-4ae5-8474-96d272269d80 is already in the feature database.  Skipping it!
+2024-12-03 10:02:03,558 - INFO - parsing ../problem_instances/problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json
+2024-12-03 10:02:03,559 - INFO - problem_instance UUID: 2e61ba35-b6b0-42b5-b3e8-d25bd83145ba
+2024-12-03 10:02:03,559 - INFO - problem_instance short name: p2_0
+2024-12-03 10:02:03,559 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,559 - INFO - task UUID: 084acde0-d1c7-4721-aa45-acb4832e0998...
+2024-12-03 10:02:03,560 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,560 - INFO - number of orbitals:  36
+2024-12-03 10:02:03,561 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,561 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,561 - INFO - moving on ...
+2024-12-03 10:02:03,561 - INFO - task UUID: e61df0de-0a97-4204-9fb9-3995c30d7999...
+2024-12-03 10:02:03,562 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,562 - INFO - number of orbitals:  118
+2024-12-03 10:02:03,562 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,562 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,562 - INFO - moving on ...
+2024-12-03 10:02:03,562 - INFO - task UUID: 23a06c81-be81-4f88-98ab-9e7030c909ef...
+2024-12-03 10:02:03,563 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,563 - INFO - number of orbitals:  68
+2024-12-03 10:02:03,564 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,564 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,564 - INFO - moving on ...
+2024-12-03 10:02:03,564 - INFO - parsing ../problem_instances/problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json
+2024-12-03 10:02:03,564 - INFO - problem_instance UUID: 8846a90e-96cb-4bc3-ad06-5388212f728e
+2024-12-03 10:02:03,565 - INFO - problem_instance short name: h_c_n_0
+2024-12-03 10:02:03,565 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,565 - INFO - task UUID: 94db0c2c-89f6-4c3d-b886-a3a6a2bdad1d...
+2024-12-03 10:02:03,566 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,566 - INFO - number of orbitals:  33
+2024-12-03 10:02:03,566 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,566 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,566 - INFO - moving on ...
+2024-12-03 10:02:03,566 - INFO - task UUID: c5ef4702-fc8d-4168-b594-8d5872fdb523...
+2024-12-03 10:02:03,567 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,567 - INFO - number of orbitals:  74
+2024-12-03 10:02:03,567 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,567 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,568 - INFO - moving on ...
+2024-12-03 10:02:03,568 - INFO - parsing ../problem_instances/problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json
+2024-12-03 10:02:03,568 - INFO - problem_instance UUID: 208f2e50-2b56-4e72-815a-cba5cec1264c
+2024-12-03 10:02:03,569 - INFO - problem_instance short name: h2_s_0
+2024-12-03 10:02:03,569 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,569 - INFO - task UUID: f2f09d9f-8328-4d4a-ba91-089f9e56bf0d...
+2024-12-03 10:02:03,570 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,570 - INFO - number of orbitals:  28
+2024-12-03 10:02:03,570 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,570 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,570 - INFO - moving on ...
+2024-12-03 10:02:03,570 - INFO - task UUID: 3d5186f9-82b3-4de0-9bc1-242d7bdb678a...
+2024-12-03 10:02:03,571 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,572 - INFO - number of orbitals:  119
+2024-12-03 10:02:03,572 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,572 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,572 - INFO - moving on ...
+2024-12-03 10:02:03,572 - INFO - task UUID: ec0baf59-05f5-49df-b5e5-8f887d822a10...
+2024-12-03 10:02:03,573 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,573 - INFO - number of orbitals:  62
+2024-12-03 10:02:03,573 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,573 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,573 - INFO - moving on ...
+2024-12-03 10:02:03,573 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
+2024-12-03 10:02:03,574 - INFO - problem_instance UUID: 8db449b1-265b-4a66-b965-a2b4833a88d1
+2024-12-03 10:02:03,574 - INFO - problem_instance short name: planted_solution_0009
+2024-12-03 10:02:03,574 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,574 - INFO - task UUID: 8f373cb0-952d-48c6-a871-8a10e52e7c19...
+2024-12-03 10:02:03,575 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,575 - INFO - number of orbitals:  69
+2024-12-03 10:02:03,576 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,576 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,576 - INFO - moving on ...
+2024-12-03 10:02:03,576 - INFO - parsing ../problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json
+2024-12-03 10:02:03,577 - INFO - problem_instance UUID: 3987b2dd-25bc-44e2-b516-dbc3f670a9c3
+2024-12-03 10:02:03,577 - INFO - problem_instance short name: c_o2_0
+2024-12-03 10:02:03,577 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,577 - INFO - task UUID: 615c9d78-2b84-4c7b-ab6b-ba05b188f50a...
+2024-12-03 10:02:03,578 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,578 - INFO - number of orbitals:  42
+2024-12-03 10:02:03,578 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,578 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,578 - INFO - moving on ...
+2024-12-03 10:02:03,579 - INFO - task UUID: a091c1a1-bde2-4a83-bf58-5010f7a8e1d4...
+2024-12-03 10:02:03,580 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,580 - INFO - number of orbitals:  90
+2024-12-03 10:02:03,580 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,580 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,580 - INFO - moving on ...
+2024-12-03 10:02:03,580 - INFO - parsing ../problem_instances/problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json
+2024-12-03 10:02:03,581 - INFO - problem_instance UUID: 892e3341-7186-44c6-9a1a-20f270ddc8b8
+2024-12-03 10:02:03,581 - INFO - problem_instance short name: h_f_0
+2024-12-03 10:02:03,581 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,581 - INFO - task UUID: b59bd259-4941-4cec-bca5-e2795c35d8e0...
+2024-12-03 10:02:03,582 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,582 - INFO - number of orbitals:  19
+2024-12-03 10:02:03,582 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,582 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,582 - INFO - moving on ...
+2024-12-03 10:02:03,582 - INFO - task UUID: 9e3c577f-a25d-42f5-a809-61dfb63a52de...
+2024-12-03 10:02:03,583 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,584 - INFO - number of orbitals:  85
+2024-12-03 10:02:03,584 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,584 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,584 - INFO - moving on ...
+2024-12-03 10:02:03,584 - INFO - task UUID: daa86ad6-bda9-4d47-a50d-4ec34801bd82...
+2024-12-03 10:02:03,585 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,585 - INFO - number of orbitals:  44
+2024-12-03 10:02:03,585 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,585 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,585 - INFO - moving on ...
+2024-12-03 10:02:03,586 - INFO - parsing ../problem_instances/problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json
+2024-12-03 10:02:03,586 - INFO - problem_instance UUID: 33c9a058-7a67-454c-856c-2519ba55b44d
+2024-12-03 10:02:03,586 - INFO - problem_instance short name: Fe_1
+2024-12-03 10:02:03,586 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,586 - INFO - task UUID: a7e26b10-bd6b-457c-978e-9050f6529007...
+2024-12-03 10:02:03,587 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,588 - INFO - number of orbitals:  54
+2024-12-03 10:02:03,588 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,588 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,588 - INFO - moving on ...
+2024-12-03 10:02:03,588 - INFO - task UUID: 6ab8d16c-b8f3-4780-b278-dad81646ca8c...
+2024-12-03 10:02:03,589 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,589 - INFO - number of orbitals:  88
+2024-12-03 10:02:03,589 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,589 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,589 - INFO - moving on ...
+2024-12-03 10:02:03,589 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
+2024-12-03 10:02:03,590 - INFO - problem_instance UUID: 3aaf0bb4-b412-4746-922a-c380b4024d00
+2024-12-03 10:02:03,590 - INFO - problem_instance short name: planted_solution_0007
+2024-12-03 10:02:03,590 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,590 - INFO - task UUID: d3c058ec-9b13-4a9a-aba0-d3f19091c47b...
+2024-12-03 10:02:03,591 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,592 - INFO - number of orbitals:  31
+2024-12-03 10:02:03,592 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,592 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,592 - INFO - moving on ...
+2024-12-03 10:02:03,592 - INFO - parsing ../problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json
+2024-12-03 10:02:03,593 - INFO - problem_instance UUID: a0a07bfe-aac2-4d61-9425-009953899b3b
+2024-12-03 10:02:03,593 - INFO - problem_instance short name: si_h2_singlet_0
+2024-12-03 10:02:03,593 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,593 - INFO - task UUID: 240f7830-f4e1-4301-b0af-ab8936851796...
+2024-12-03 10:02:03,594 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,594 - INFO - number of orbitals:  28
+2024-12-03 10:02:03,594 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,594 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,594 - INFO - moving on ...
+2024-12-03 10:02:03,594 - INFO - task UUID: 50de76ad-110a-4c09-836a-64cc60c87f9a...
+2024-12-03 10:02:03,595 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,595 - INFO - number of orbitals:  119
+2024-12-03 10:02:03,595 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,595 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,595 - INFO - moving on ...
+2024-12-03 10:02:03,595 - INFO - task UUID: 5e1dcd34-1373-4f34-b9df-d738a8cf4db6...
+2024-12-03 10:02:03,597 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,597 - INFO - number of orbitals:  62
+2024-12-03 10:02:03,597 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,597 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,597 - INFO - moving on ...
+2024-12-03 10:02:03,597 - INFO - parsing ../problem_instances/problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json
+2024-12-03 10:02:03,598 - INFO - problem_instance UUID: 55d0ed82-0560-4448-8459-c2ba00654d9d
+2024-12-03 10:02:03,598 - INFO - problem_instance short name: FeO_0
+2024-12-03 10:02:03,598 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,598 - INFO - task UUID: b8344eb5-f574-4198-b917-8312240ba288...
+2024-12-03 10:02:03,599 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,599 - INFO - number of orbitals:  76
+2024-12-03 10:02:03,599 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,599 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,599 - INFO - moving on ...
+2024-12-03 10:02:03,599 - INFO - parsing ../problem_instances/problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json
+2024-12-03 10:02:03,600 - INFO - problem_instance UUID: 1d0b8322-24b3-407a-8246-07444bb020be
+2024-12-03 10:02:03,600 - INFO - problem_instance short name: s_o2_0
+2024-12-03 10:02:03,600 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,600 - INFO - task UUID: c7cd47fa-1bbd-4859-a0c8-3fd5c287c6db...
+2024-12-03 10:02:03,601 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,601 - INFO - number of orbitals:  46
+2024-12-03 10:02:03,602 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,602 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,602 - INFO - moving on ...
+2024-12-03 10:02:03,602 - INFO - task UUID: 84243fc5-4284-4393-bb1d-b73bf600eb26...
+2024-12-03 10:02:03,603 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,603 - INFO - number of orbitals:  94
+2024-12-03 10:02:03,603 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,603 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,603 - INFO - moving on ...
+2024-12-03 10:02:03,603 - INFO - parsing ../problem_instances/problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json
+2024-12-03 10:02:03,604 - INFO - problem_instance UUID: a14a1e28-71c5-4e23-bf6e-dd9662a6df58
+2024-12-03 10:02:03,604 - INFO - problem_instance short name: V_0
+2024-12-03 10:02:03,604 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,604 - INFO - task UUID: 0f0c8766-4bf5-4c1e-991a-9dafe9bc8f27...
+2024-12-03 10:02:03,605 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,605 - INFO - number of orbitals:  54
+2024-12-03 10:02:03,606 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,606 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,606 - INFO - moving on ...
+2024-12-03 10:02:03,606 - INFO - task UUID: 338f4b6e-775c-413b-a508-9132659ebbc3...
+2024-12-03 10:02:03,607 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,607 - INFO - number of orbitals:  88
+2024-12-03 10:02:03,607 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,607 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,607 - INFO - moving on ...
+2024-12-03 10:02:03,607 - INFO - parsing ../problem_instances/problem_instance.ru_macho.b78a10f2-ce8a-43c0-69ec-4cf666d8e85c.json
+2024-12-03 10:02:03,608 - INFO - problem_instance UUID: b78a10f2-ce8a-43c0-69ec-4cf666d8e85c
+2024-12-03 10:02:03,608 - INFO - problem_instance short name: ru_macho
+2024-12-03 10:02:03,608 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,609 - INFO - task UUID: 4357d5bb-ed2b-466a-947b-e868afb81d3d...
+2024-12-03 10:02:03,609 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,609 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,609 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,610 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,610 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:03,611 - INFO - number of supporting files: 1
+2024-12-03 10:02:03,611 - INFO - supporting data file UUID: 1dc29784-ab7f-45a1-9821-31fea4363d74.
+2024-12-03 10:02:03,611 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz.
+2024-12-03 10:02:03,611 - INFO - assuming fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz is an FCIDUMP file.
+2024-12-03 10:02:03,617 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:03,617 - INFO - instance_data_object_uuid 1dc29784-ab7f-45a1-9821-31fea4363d74 is already in the feature database.  Skipping it!
+2024-12-03 10:02:03,617 - INFO - task UUID: b164af91-a758-445c-8e78-610ffd2ad795...
+2024-12-03 10:02:03,617 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,617 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,617 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,619 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,619 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:03,620 - INFO - number of supporting files: 1
+2024-12-03 10:02:03,620 - INFO - supporting data file UUID: 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.
+2024-12-03 10:02:03,620 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz.
+2024-12-03 10:02:03,620 - INFO - assuming fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz is an FCIDUMP file.
+2024-12-03 10:02:03,626 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:03,626 - INFO - instance_data_object_uuid 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2 is already in the feature database.  Skipping it!
+2024-12-03 10:02:03,626 - INFO - task UUID: 28bd4997-c04c-4914-9984-0101713041fe...
+2024-12-03 10:02:03,626 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,626 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,626 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,628 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,628 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:03,628 - INFO - number of supporting files: 1
+2024-12-03 10:02:03,628 - INFO - supporting data file UUID: 587f69a8-4295-4d6d-811e-0eacfbc5f6dd.
+2024-12-03 10:02:03,628 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz.
+2024-12-03 10:02:03,628 - INFO - assuming fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz is an FCIDUMP file.
+2024-12-03 10:02:03,635 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:03,635 - INFO - instance_data_object_uuid 587f69a8-4295-4d6d-811e-0eacfbc5f6dd is already in the feature database.  Skipping it!
+2024-12-03 10:02:03,635 - INFO - task UUID: dcf2b441-b297-4a89-ae18-5778ec2d674d...
+2024-12-03 10:02:03,635 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,635 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,635 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,637 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,637 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:03,637 - INFO - number of supporting files: 1
+2024-12-03 10:02:03,637 - INFO - supporting data file UUID: 46aea10c-d57f-4133-9837-3c57d474d9a2.
+2024-12-03 10:02:03,638 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz.
+2024-12-03 10:02:03,638 - INFO - assuming fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz is an FCIDUMP file.
+2024-12-03 10:02:03,644 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:03,644 - INFO - instance_data_object_uuid 46aea10c-d57f-4133-9837-3c57d474d9a2 is already in the feature database.  Skipping it!
+2024-12-03 10:02:03,644 - INFO - task UUID: 6346b7fe-a4a5-4b10-a79b-706d4339923e...
+2024-12-03 10:02:03,644 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,644 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,645 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,646 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,646 - INFO - number of orbitals:  33
+2024-12-03 10:02:03,646 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,647 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,647 - INFO - moving on ...
+2024-12-03 10:02:03,647 - INFO - task UUID: 68db6781-dd54-43c4-b667-7b754c4d5cdb...
+2024-12-03 10:02:03,647 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,647 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,647 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,648 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,649 - INFO - number of orbitals:  23
+2024-12-03 10:02:03,649 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,649 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,649 - INFO - moving on ...
+2024-12-03 10:02:03,649 - INFO - task UUID: d3ecd428-ee03-4d8b-aa14-af4d935781ed...
+2024-12-03 10:02:03,649 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,649 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,649 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,650 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,651 - INFO - number of orbitals:  45
+2024-12-03 10:02:03,651 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,651 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,651 - INFO - moving on ...
+2024-12-03 10:02:03,651 - INFO - task UUID: 89253c8f-0f01-4046-a138-1bada22f0a6a...
+2024-12-03 10:02:03,651 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,651 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,651 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,652 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,653 - INFO - number of orbitals:  21
+2024-12-03 10:02:03,653 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,653 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,653 - INFO - moving on ...
+2024-12-03 10:02:03,653 - INFO - task UUID: 842d2152-2f91-4dce-b088-7ed26afb2381...
+2024-12-03 10:02:03,653 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,653 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,653 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,654 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,655 - INFO - number of orbitals:  42
+2024-12-03 10:02:03,655 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,655 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,655 - INFO - moving on ...
+2024-12-03 10:02:03,655 - INFO - parsing ../problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json
+2024-12-03 10:02:03,656 - INFO - problem_instance UUID: 3f141f05-532b-478d-b38a-2ae07baadc88
+2024-12-03 10:02:03,656 - INFO - problem_instance short name: na_cl_0
+2024-12-03 10:02:03,656 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,656 - INFO - task UUID: da831b60-89ce-4c01-96f9-c9f8a4512aab...
+2024-12-03 10:02:03,658 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,658 - INFO - number of orbitals:  36
+2024-12-03 10:02:03,658 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,658 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,658 - INFO - moving on ...
+2024-12-03 10:02:03,658 - INFO - task UUID: a2f9649f-0f47-4a5d-a6a7-b0bebc848797...
+2024-12-03 10:02:03,659 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,659 - INFO - number of orbitals:  118
+2024-12-03 10:02:03,659 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,659 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,659 - INFO - moving on ...
+2024-12-03 10:02:03,659 - INFO - task UUID: 01ec60f7-d38a-4c33-a498-659a388e10ee...
+2024-12-03 10:02:03,660 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,661 - INFO - number of orbitals:  68
+2024-12-03 10:02:03,661 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,661 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,661 - INFO - moving on ...
+2024-12-03 10:02:03,661 - INFO - parsing ../problem_instances/problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json
+2024-12-03 10:02:03,662 - INFO - problem_instance UUID: 05abb33d-ecea-406f-8832-31a814b26dfd
+2024-12-03 10:02:03,662 - INFO - problem_instance short name: Fe_0
+2024-12-03 10:02:03,662 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,662 - INFO - task UUID: 5b8f4746-a08b-4ec5-92e2-ce55cc2fdb75...
+2024-12-03 10:02:03,663 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,664 - INFO - number of orbitals:  54
+2024-12-03 10:02:03,664 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,664 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,664 - INFO - moving on ...
+2024-12-03 10:02:03,664 - INFO - task UUID: c63f5f9b-ee73-4887-949b-dd1e74c31874...
+2024-12-03 10:02:03,665 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,665 - INFO - number of orbitals:  88
+2024-12-03 10:02:03,665 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,665 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,665 - INFO - moving on ...
+2024-12-03 10:02:03,665 - INFO - parsing ../problem_instances/problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
+2024-12-03 10:02:03,667 - INFO - problem_instance UUID: 90d4e4fc-1216-4846-b45f-198c0530e29b
+2024-12-03 10:02:03,667 - INFO - problem_instance short name: mo2_n2
+2024-12-03 10:02:03,667 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,667 - INFO - task UUID: e3a07092-d1e5-4867-a4d7-d0258f9df6db...
+2024-12-03 10:02:03,667 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,667 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,667 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,668 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,669 - INFO - number of orbitals:  69
+2024-12-03 10:02:03,669 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,669 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,669 - INFO - moving on ...
+2024-12-03 10:02:03,669 - INFO - task UUID: 138733f0-08f5-4077-b848-813c8ec53c79...
+2024-12-03 10:02:03,669 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,669 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,669 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,670 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,671 - INFO - number of orbitals:  70
+2024-12-03 10:02:03,671 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,671 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,671 - INFO - moving on ...
+2024-12-03 10:02:03,671 - INFO - task UUID: 79b74ad4-afa8-458f-87a3-a5ec339056c6...
+2024-12-03 10:02:03,671 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,671 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,671 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,672 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,673 - INFO - number of orbitals:  69
+2024-12-03 10:02:03,673 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,673 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,673 - INFO - moving on ...
+2024-12-03 10:02:03,673 - INFO - parsing ../problem_instances/problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json
+2024-12-03 10:02:03,674 - INFO - problem_instance UUID: 68f1a091-8652-4095-ba31-56f0e02e27d3
+2024-12-03 10:02:03,674 - INFO - problem_instance short name: si_o_0
+2024-12-03 10:02:03,674 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,674 - INFO - task UUID: 88a6b9fd-e159-4059-9ee5-ba718fd624dc...
+2024-12-03 10:02:03,676 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,676 - INFO - number of orbitals:  32
+2024-12-03 10:02:03,676 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,676 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,676 - INFO - moving on ...
+2024-12-03 10:02:03,676 - INFO - task UUID: cca08104-f5f6-407f-9c62-faadc8f29bec...
+2024-12-03 10:02:03,678 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,678 - INFO - number of orbitals:  114
+2024-12-03 10:02:03,678 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,678 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,678 - INFO - moving on ...
+2024-12-03 10:02:03,678 - INFO - task UUID: 8aa559b0-3aae-4850-a2d7-14e037ce26c0...
+2024-12-03 10:02:03,679 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,679 - INFO - number of orbitals:  64
+2024-12-03 10:02:03,679 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,679 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,680 - INFO - moving on ...
+2024-12-03 10:02:03,680 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
+2024-12-03 10:02:03,681 - INFO - problem_instance UUID: a37c86c0-1937-4f05-83ab-08a5fd104b7e
+2024-12-03 10:02:03,681 - INFO - problem_instance short name: planted_solution_0003
+2024-12-03 10:02:03,681 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,681 - INFO - task UUID: 472bbfb1-c081-4df6-b966-32ce1194ab8c...
+2024-12-03 10:02:03,682 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,682 - INFO - number of orbitals:  31
+2024-12-03 10:02:03,682 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,682 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,682 - INFO - moving on ...
+2024-12-03 10:02:03,682 - INFO - parsing ../problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json
+2024-12-03 10:02:03,683 - INFO - problem_instance UUID: e2212cdf-adef-454a-b218-05041d723c55
+2024-12-03 10:02:03,683 - INFO - problem_instance short name: MnO_0
+2024-12-03 10:02:03,683 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,683 - INFO - task UUID: f0ee8150-86e2-4f9e-ae35-95af38f3c69e...
+2024-12-03 10:02:03,685 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,685 - INFO - number of orbitals:  76
+2024-12-03 10:02:03,685 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,685 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,685 - INFO - moving on ...
+2024-12-03 10:02:03,685 - INFO - parsing ../problem_instances/problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json
+2024-12-03 10:02:03,686 - INFO - problem_instance UUID: 18e1973e-d6cf-48d6-9ca4-c1af21ff7c98
+2024-12-03 10:02:03,686 - INFO - problem_instance short name: V_1
+2024-12-03 10:02:03,686 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,686 - INFO - task UUID: 6d0f8edd-507f-43d5-9960-9ad49532ee42...
+2024-12-03 10:02:03,687 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,688 - INFO - number of orbitals:  54
+2024-12-03 10:02:03,688 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,688 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,688 - INFO - moving on ...
+2024-12-03 10:02:03,688 - INFO - task UUID: 106deaf8-422f-4e06-bf25-6191abd6eecf...
+2024-12-03 10:02:03,689 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,690 - INFO - number of orbitals:  88
+2024-12-03 10:02:03,690 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,690 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,690 - INFO - moving on ...
+2024-12-03 10:02:03,690 - INFO - parsing ../problem_instances/problem_instance.cr_dimer.8ed1a800-a4c6-4bff-a6de-cb220554c42f.json
+2024-12-03 10:02:03,691 - INFO - problem_instance UUID: 8ed1a800-a4c6-4bff-a6de-cb220554c42f
+2024-12-03 10:02:03,691 - INFO - problem_instance short name: cr_dimer
+2024-12-03 10:02:03,691 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,691 - INFO - task UUID: 9030e9c9-0323-413c-a98e-aba16b180ba7...
+2024-12-03 10:02:03,691 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,691 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,691 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,693 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,694 - INFO - number of orbitals:  18
+2024-12-03 10:02:03,694 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,694 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,694 - INFO - moving on ...
+2024-12-03 10:02:03,694 - INFO - task UUID: c7c653b0-4440-4a36-a66b-8b81a9a351c7...
+2024-12-03 10:02:03,694 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,694 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,694 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,695 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,696 - INFO - number of orbitals:  26
+2024-12-03 10:02:03,696 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,696 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,696 - INFO - moving on ...
+2024-12-03 10:02:03,696 - INFO - task UUID: 82f35801-6276-4090-a9aa-b821d94708d4...
+2024-12-03 10:02:03,697 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,697 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,697 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,698 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,699 - INFO - number of orbitals:  68
+2024-12-03 10:02:03,699 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,699 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,699 - INFO - moving on ...
+2024-12-03 10:02:03,699 - INFO - task UUID: 362386c9-f0c2-483e-a64d-52208ab9bbc1...
+2024-12-03 10:02:03,699 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,699 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,699 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,700 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,701 - INFO - number of orbitals:  76
+2024-12-03 10:02:03,701 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,701 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,701 - INFO - moving on ...
+2024-12-03 10:02:03,701 - INFO - task UUID: 61ad4cfe-b057-4dd8-bd06-ed56347745c1...
+2024-12-03 10:02:03,701 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,702 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,702 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,703 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,704 - INFO - number of orbitals:  18
+2024-12-03 10:02:03,704 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,704 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,704 - INFO - moving on ...
+2024-12-03 10:02:03,704 - INFO - task UUID: fc25a232-d249-4e1c-a9ec-360cab33f779...
+2024-12-03 10:02:03,704 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,705 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,705 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,706 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,707 - INFO - number of orbitals:  26
+2024-12-03 10:02:03,707 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,707 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,707 - INFO - moving on ...
+2024-12-03 10:02:03,707 - INFO - task UUID: b99ec02f-b46a-43fe-8a87-1b3286e072d8...
+2024-12-03 10:02:03,707 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,707 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,707 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,709 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,709 - INFO - number of orbitals:  68
+2024-12-03 10:02:03,709 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,709 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,709 - INFO - moving on ...
+2024-12-03 10:02:03,709 - INFO - task UUID: 8874bf11-f594-41df-b8a0-d2a7441904a1...
+2024-12-03 10:02:03,709 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,709 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,709 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,710 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,711 - INFO - number of orbitals:  76
+2024-12-03 10:02:03,711 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,711 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,711 - INFO - moving on ...
+2024-12-03 10:02:03,711 - INFO - task UUID: 202e6184-1e7d-4c02-a82a-f588b6abf809...
+2024-12-03 10:02:03,711 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,711 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,711 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,712 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,713 - INFO - number of orbitals:  18
+2024-12-03 10:02:03,713 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,713 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,713 - INFO - moving on ...
+2024-12-03 10:02:03,713 - INFO - task UUID: 7c8f0a36-cda5-4b33-bb46-4e58a15b37a1...
+2024-12-03 10:02:03,713 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,713 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,713 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,714 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,715 - INFO - number of orbitals:  26
+2024-12-03 10:02:03,715 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,715 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,715 - INFO - moving on ...
+2024-12-03 10:02:03,715 - INFO - task UUID: cbab5937-5e2f-4f3f-819e-ede8b66d7238...
+2024-12-03 10:02:03,715 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,715 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,715 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,717 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,718 - INFO - number of orbitals:  68
+2024-12-03 10:02:03,718 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,718 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,718 - INFO - moving on ...
+2024-12-03 10:02:03,718 - INFO - task UUID: c28e09e1-5983-42f7-9ecb-b271438ebcc8...
+2024-12-03 10:02:03,718 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,718 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,718 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,720 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,720 - INFO - number of orbitals:  76
+2024-12-03 10:02:03,721 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,721 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,721 - INFO - moving on ...
+2024-12-03 10:02:03,721 - INFO - parsing ../problem_instances/problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json
+2024-12-03 10:02:03,722 - INFO - problem_instance UUID: 3301a356-21a9-472b-8021-f02f4d2c9eec
+2024-12-03 10:02:03,722 - INFO - problem_instance short name: li2_0
+2024-12-03 10:02:03,722 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,722 - INFO - task UUID: e7d3b8bd-ff6c-44f6-8a9e-b9b75396cee0...
+2024-12-03 10:02:03,723 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,724 - INFO - number of orbitals:  28
+2024-12-03 10:02:03,724 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,724 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,724 - INFO - moving on ...
+2024-12-03 10:02:03,724 - INFO - task UUID: aaa24a30-ade6-44a6-b6aa-51bf54c31eef...
+2024-12-03 10:02:03,725 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,725 - INFO - number of orbitals:  110
+2024-12-03 10:02:03,725 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,726 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,726 - INFO - moving on ...
+2024-12-03 10:02:03,726 - INFO - task UUID: 410cd417-988a-4f7f-99ad-93dda7eacdcb...
+2024-12-03 10:02:03,727 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,727 - INFO - number of orbitals:  60
+2024-12-03 10:02:03,727 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,727 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,727 - INFO - moving on ...
+2024-12-03 10:02:03,727 - INFO - parsing ../problem_instances/problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json
+2024-12-03 10:02:03,728 - INFO - problem_instance UUID: 9fbd9b4c-5ea9-4095-af7b-7d4491399e42
+2024-12-03 10:02:03,728 - INFO - problem_instance short name: c2_h4_0
+2024-12-03 10:02:03,728 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,728 - INFO - task UUID: 26423f2e-e3e1-4bbb-b2ff-52bdae87d65b...
+2024-12-03 10:02:03,729 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,729 - INFO - number of orbitals:  48
+2024-12-03 10:02:03,729 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,729 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,729 - INFO - moving on ...
+2024-12-03 10:02:03,729 - INFO - task UUID: 9757b7c2-d420-4ebb-8da7-38238951a5ca...
+2024-12-03 10:02:03,730 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,730 - INFO - number of orbitals:  116
+2024-12-03 10:02:03,730 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,731 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,731 - INFO - moving on ...
+2024-12-03 10:02:03,731 - INFO - parsing ../problem_instances/problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json
+2024-12-03 10:02:03,731 - INFO - problem_instance UUID: 886ad5bf-d487-48c8-b08c-c9f82b84ed5d
+2024-12-03 10:02:03,731 - INFO - problem_instance short name: CuO_0
+2024-12-03 10:02:03,731 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,731 - INFO - task UUID: 37e1f17b-384d-423d-860b-c75b9dcff951...
+2024-12-03 10:02:03,733 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,733 - INFO - number of orbitals:  76
+2024-12-03 10:02:03,733 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,733 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,733 - INFO - moving on ...
+2024-12-03 10:02:03,733 - INFO - parsing ../problem_instances/problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json
+2024-12-03 10:02:03,734 - INFO - problem_instance UUID: 9bd9cde6-6daa-441a-984e-ae1c1c051e91
+2024-12-03 10:02:03,734 - INFO - problem_instance short name: n2_0
+2024-12-03 10:02:03,735 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,735 - INFO - task UUID: b9c35349-927d-47d5-8e0c-e054bbf4e4e0...
+2024-12-03 10:02:03,736 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,736 - INFO - number of orbitals:  28
+2024-12-03 10:02:03,736 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,736 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,736 - INFO - moving on ...
+2024-12-03 10:02:03,736 - INFO - task UUID: 9eed79e4-b195-4474-b280-fe9166a7a241...
+2024-12-03 10:02:03,737 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,737 - INFO - number of orbitals:  110
+2024-12-03 10:02:03,737 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,738 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,738 - INFO - moving on ...
+2024-12-03 10:02:03,738 - INFO - task UUID: 666185aa-b65d-4f73-8846-ae9693388d9d...
+2024-12-03 10:02:03,739 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,739 - INFO - number of orbitals:  60
+2024-12-03 10:02:03,739 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-03 10:02:03,739 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,739 - INFO - moving on ...
+2024-12-03 10:02:03,739 - INFO - parsing ../problem_instances/problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json
+2024-12-03 10:02:03,739 - INFO - problem_instance UUID: ea2e13c5-6d80-466e-bd6b-6289e10ed82b
+2024-12-03 10:02:03,739 - INFO - problem_instance short name: h_o_cl_0
+2024-12-03 10:02:03,739 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,739 - INFO - task UUID: bd44e482-057d-42c3-a052-cbd952fa8025...
+2024-12-03 10:02:03,740 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,741 - INFO - number of orbitals:  37
+2024-12-03 10:02:03,741 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,741 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,741 - INFO - moving on ...
+2024-12-03 10:02:03,741 - INFO - task UUID: fea4b4a2-64a1-45c3-a760-83aec702bdca...
+2024-12-03 10:02:03,742 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,742 - INFO - number of orbitals:  78
+2024-12-03 10:02:03,742 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,742 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,742 - INFO - moving on ...
+2024-12-03 10:02:03,743 - INFO - parsing ../problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json
+2024-12-03 10:02:03,743 - INFO - problem_instance UUID: 379781b8-5732-492e-9fca-6fad3fc3692a
+2024-12-03 10:02:03,743 - INFO - problem_instance short name: c_h3_cl_0
+2024-12-03 10:02:03,743 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,743 - INFO - task UUID: 0667179a-19eb-44b9-a544-dae8793fdc3f...
+2024-12-03 10:02:03,744 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,745 - INFO - number of orbitals:  47
+2024-12-03 10:02:03,745 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,745 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,745 - INFO - moving on ...
+2024-12-03 10:02:03,745 - INFO - task UUID: ae315bef-f3c6-4c84-93c5-0d8ab510ece3...
+2024-12-03 10:02:03,746 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,747 - INFO - number of orbitals:  106
+2024-12-03 10:02:03,747 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,747 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,747 - INFO - moving on ...
+2024-12-03 10:02:03,747 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
+2024-12-03 10:02:03,747 - INFO - problem_instance UUID: 42958a3e-8b35-4992-acd8-6711848066c1
+2024-12-03 10:02:03,747 - INFO - problem_instance short name: planted_solution_0006
+2024-12-03 10:02:03,747 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,747 - INFO - task UUID: d28f02ba-d43f-4df9-a01a-f1e8ac326e08...
+2024-12-03 10:02:03,748 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,749 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:03,749 - INFO - number of supporting files: 1
+2024-12-03 10:02:03,749 - INFO - supporting data file UUID: a4b9a6bd-4479-44b2-b172-642f74396781.
+2024-12-03 10:02:03,749 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz.
+2024-12-03 10:02:03,749 - INFO - assuming fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz is an FCIDUMP file.
+2024-12-03 10:02:03,755 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:03,756 - INFO - instance_data_object_uuid a4b9a6bd-4479-44b2-b172-642f74396781 is already in the feature database.  Skipping it!
+2024-12-03 10:02:03,756 - INFO - parsing ../problem_instances/problem_instance.benzene.f377cc27-366a-45af-b45a-c8478e4b6199.json
+2024-12-03 10:02:03,756 - INFO - problem_instance UUID: f377cc27-366a-45af-b45a-c8478e4b6199
+2024-12-03 10:02:03,756 - INFO - problem_instance short name: benzene
+2024-12-03 10:02:03,756 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,756 - INFO - task UUID: b86457a4-abf4-43c9-9c08-2397e95b7c0f...
+2024-12-03 10:02:03,756 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,756 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,756 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,757 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,758 - INFO - number of orbitals:  30
+2024-12-03 10:02:03,758 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,758 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,758 - INFO - moving on ...
+2024-12-03 10:02:03,758 - INFO - task UUID: 7148b36a-0571-4a41-9239-19a97339f68a...
+2024-12-03 10:02:03,758 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,758 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,758 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,760 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,760 - INFO - number of orbitals:  108
+2024-12-03 10:02:03,760 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,760 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,760 - INFO - moving on ...
+2024-12-03 10:02:03,760 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
+2024-12-03 10:02:03,760 - INFO - problem_instance UUID: 8db449b1-265b-4a66-b965-a2b4833a88d1
+2024-12-03 10:02:03,760 - INFO - problem_instance short name: planted_solution_0009
+2024-12-03 10:02:03,761 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,761 - INFO - task UUID: 8f373cb0-952d-48c6-a871-8a10e52e7c19...
+2024-12-03 10:02:03,762 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,762 - INFO - number of orbitals:  69
+2024-12-03 10:02:03,762 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,762 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,762 - INFO - moving on ...
+2024-12-03 10:02:03,762 - INFO - parsing ../problem_instances/problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
+2024-12-03 10:02:03,762 - INFO - problem_instance UUID: 7213642b-5f16-48be-d5e5-2bc42ebb8526
+2024-12-03 10:02:03,762 - INFO - problem_instance short name: ru_mono
+2024-12-03 10:02:03,762 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,762 - INFO - task UUID: 5509795a-90ce-45d6-b03d-db956a5da5b2...
+2024-12-03 10:02:03,762 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,763 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,763 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,764 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,764 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:03,764 - INFO - number of supporting files: 1
+2024-12-03 10:02:03,764 - INFO - supporting data file UUID: cb60079d-5a30-4e3a-89d5-dbe95822df5e.
+2024-12-03 10:02:03,765 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz.
+2024-12-03 10:02:03,765 - INFO - assuming fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz is an FCIDUMP file.
+2024-12-03 10:02:03,770 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:03,771 - INFO - instance_data_object_uuid cb60079d-5a30-4e3a-89d5-dbe95822df5e is already in the feature database.  Skipping it!
+2024-12-03 10:02:03,771 - INFO - task UUID: bc3520b5-bf25-4a43-892c-8d7e9a690fe2...
+2024-12-03 10:02:03,771 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,771 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,771 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,772 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,773 - INFO - number of orbitals:  34
+2024-12-03 10:02:03,773 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,773 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,773 - INFO - moving on ...
+2024-12-03 10:02:03,773 - INFO - task UUID: d937e005-3688-4138-9465-426798087395...
+2024-12-03 10:02:03,773 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,773 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,773 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,774 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,775 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:03,775 - INFO - number of supporting files: 1
+2024-12-03 10:02:03,775 - INFO - supporting data file UUID: 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.
+2024-12-03 10:02:03,775 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz.
+2024-12-03 10:02:03,775 - INFO - assuming fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz is an FCIDUMP file.
+2024-12-03 10:02:03,783 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:03,783 - INFO - instance_data_object_uuid 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b is already in the feature database.  Skipping it!
+2024-12-03 10:02:03,783 - INFO - task UUID: ace55695-1ca9-4153-8fd4-55ed6658cf8c...
+2024-12-03 10:02:03,784 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,784 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,784 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,786 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,786 - INFO - number of orbitals:  36
+2024-12-03 10:02:03,787 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,787 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,787 - INFO - moving on ...
+2024-12-03 10:02:03,787 - INFO - task UUID: dab492c3-27fe-4ac3-8c98-de2563caf66c...
+2024-12-03 10:02:03,787 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,787 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,787 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,788 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,789 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:03,789 - INFO - number of supporting files: 1
+2024-12-03 10:02:03,789 - INFO - supporting data file UUID: 51f7d629-9a0e-4688-8562-59a5f0c0a404.
+2024-12-03 10:02:03,790 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz.
+2024-12-03 10:02:03,790 - INFO - assuming fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz is an FCIDUMP file.
+2024-12-03 10:02:03,797 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:03,797 - INFO - instance_data_object_uuid 51f7d629-9a0e-4688-8562-59a5f0c0a404 is already in the feature database.  Skipping it!
+2024-12-03 10:02:03,798 - INFO - task UUID: a475af8e-cb0b-4533-906d-a6b8eda313e7...
+2024-12-03 10:02:03,798 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,798 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,798 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,800 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,801 - INFO - number of orbitals:  34
+2024-12-03 10:02:03,801 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,801 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,801 - INFO - moving on ...
+2024-12-03 10:02:03,801 - INFO - parsing ../problem_instances/problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json
+2024-12-03 10:02:03,801 - INFO - problem_instance UUID: 67f72316-2262-44fb-8c0a-e159e1cd0cf0
+2024-12-03 10:02:03,801 - INFO - problem_instance short name: Sc_0
+2024-12-03 10:02:03,801 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,801 - INFO - task UUID: fb87d637-aaab-4e8f-8898-4ecca8bd0fe0...
+2024-12-03 10:02:03,803 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,804 - INFO - number of orbitals:  54
+2024-12-03 10:02:03,804 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,804 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,804 - INFO - moving on ...
+2024-12-03 10:02:03,804 - INFO - task UUID: 96c6a0d7-8a1e-4189-a934-833b80ade346...
+2024-12-03 10:02:03,805 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,806 - INFO - number of orbitals:  135
+2024-12-03 10:02:03,806 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,806 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,806 - INFO - moving on ...
+2024-12-03 10:02:03,806 - INFO - task UUID: dc1da839-0ccc-434c-bf9c-a3874ffc3b1c...
+2024-12-03 10:02:03,807 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,808 - INFO - number of orbitals:  88
+2024-12-03 10:02:03,808 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,808 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,808 - INFO - moving on ...
+2024-12-03 10:02:03,808 - INFO - parsing ../problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-03 10:02:03,808 - INFO - problem_instance UUID: c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7
+2024-12-03 10:02:03,808 - INFO - problem_instance short name: Sc_1
+2024-12-03 10:02:03,808 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,808 - INFO - task UUID: ca6f7678-0952-4fe4-83fe-c4455a682132...
+2024-12-03 10:02:03,810 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,810 - INFO - number of orbitals:  54
+2024-12-03 10:02:03,810 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,810 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,810 - INFO - moving on ...
+2024-12-03 10:02:03,810 - INFO - task UUID: 10119019-eea2-45c9-a748-e206780c4235...
+2024-12-03 10:02:03,811 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,812 - INFO - number of orbitals:  135
+2024-12-03 10:02:03,812 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,812 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,812 - INFO - moving on ...
+2024-12-03 10:02:03,812 - INFO - task UUID: 78d5e5ba-0b2c-4cfe-92c5-f1c749150015...
+2024-12-03 10:02:03,813 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,813 - INFO - number of orbitals:  88
+2024-12-03 10:02:03,813 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,814 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,814 - INFO - moving on ...
+2024-12-03 10:02:03,814 - INFO - parsing ../problem_instances/problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json
+2024-12-03 10:02:03,814 - INFO - problem_instance UUID: 886ad5bf-d487-48c8-b08c-c9f82b84ed5d
+2024-12-03 10:02:03,814 - INFO - problem_instance short name: CuO_0
+2024-12-03 10:02:03,814 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,814 - INFO - task UUID: 37e1f17b-384d-423d-860b-c75b9dcff951...
+2024-12-03 10:02:03,815 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,815 - INFO - number of orbitals:  76
+2024-12-03 10:02:03,815 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,815 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,815 - INFO - moving on ...
+2024-12-03 10:02:03,815 - INFO - parsing ../problem_instances/problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json
+2024-12-03 10:02:03,816 - INFO - problem_instance UUID: 1d0b8322-24b3-407a-8246-07444bb020be
+2024-12-03 10:02:03,816 - INFO - problem_instance short name: s_o2_0
+2024-12-03 10:02:03,816 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,816 - INFO - task UUID: c7cd47fa-1bbd-4859-a0c8-3fd5c287c6db...
+2024-12-03 10:02:03,817 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,817 - INFO - number of orbitals:  46
+2024-12-03 10:02:03,817 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,817 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,817 - INFO - moving on ...
+2024-12-03 10:02:03,817 - INFO - task UUID: 84243fc5-4284-4393-bb1d-b73bf600eb26...
+2024-12-03 10:02:03,818 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,818 - INFO - number of orbitals:  94
+2024-12-03 10:02:03,818 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,818 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,818 - INFO - moving on ...
+2024-12-03 10:02:03,818 - INFO - parsing ../problem_instances/problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json
+2024-12-03 10:02:03,819 - INFO - problem_instance UUID: 5524b5e5-adba-4322-9808-69e75e4335b2
+2024-12-03 10:02:03,819 - INFO - problem_instance short name: h3_c_o_h_0
+2024-12-03 10:02:03,819 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,819 - INFO - task UUID: fc3586af-0290-4a4a-81e1-422a1d331a09...
+2024-12-03 10:02:03,820 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,820 - INFO - number of orbitals:  48
+2024-12-03 10:02:03,820 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,820 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,820 - INFO - moving on ...
+2024-12-03 10:02:03,820 - INFO - task UUID: 7ecc9a42-2b18-4179-81ec-583598fa579b...
+2024-12-03 10:02:03,821 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,821 - INFO - number of orbitals:  116
+2024-12-03 10:02:03,821 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,821 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,821 - INFO - moving on ...
+2024-12-03 10:02:03,821 - INFO - parsing ../problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json
+2024-12-03 10:02:03,822 - INFO - problem_instance UUID: b1c5ac4e-9b94-4e89-9557-da2026933172
+2024-12-03 10:02:03,822 - INFO - problem_instance short name: c2_h6_0
+2024-12-03 10:02:03,822 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,822 - INFO - task UUID: 15a25e30-cba9-4f63-80a6-ef95a8c79d41...
+2024-12-03 10:02:03,823 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,823 - INFO - number of orbitals:  58
+2024-12-03 10:02:03,823 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,823 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,823 - INFO - moving on ...
+2024-12-03 10:02:03,823 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
+2024-12-03 10:02:03,823 - INFO - problem_instance UUID: 7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13
+2024-12-03 10:02:03,823 - INFO - problem_instance short name: planted_solution_0005
+2024-12-03 10:02:03,823 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,823 - INFO - task UUID: a41a284c-7baa-438e-9323-532091c7a78f...
+2024-12-03 10:02:03,824 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,824 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:03,825 - INFO - number of supporting files: 1
+2024-12-03 10:02:03,825 - INFO - supporting data file UUID: 0ddeaaab-a6ef-436b-8189-290afa6408ea.
+2024-12-03 10:02:03,825 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz.
+2024-12-03 10:02:03,825 - INFO - assuming fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz is an FCIDUMP file.
+2024-12-03 10:02:03,830 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:03,831 - INFO - instance_data_object_uuid 0ddeaaab-a6ef-436b-8189-290afa6408ea is already in the feature database.  Skipping it!
+2024-12-03 10:02:03,831 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
+2024-12-03 10:02:03,831 - INFO - problem_instance UUID: 3aaf0bb4-b412-4746-922a-c380b4024d00
+2024-12-03 10:02:03,831 - INFO - problem_instance short name: planted_solution_0007
+2024-12-03 10:02:03,831 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,831 - INFO - task UUID: d3c058ec-9b13-4a9a-aba0-d3f19091c47b...
+2024-12-03 10:02:03,832 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,832 - INFO - number of orbitals:  31
+2024-12-03 10:02:03,833 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,833 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,833 - INFO - moving on ...
+2024-12-03 10:02:03,833 - INFO - parsing ../problem_instances/problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json
+2024-12-03 10:02:03,833 - INFO - problem_instance UUID: 127cfea5-8a7d-45a0-9012-949816a0b8d9
+2024-12-03 10:02:03,833 - INFO - problem_instance short name: n_h3_0
+2024-12-03 10:02:03,833 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,833 - INFO - task UUID: 77c3a92c-066c-4043-a4a1-5e8324014d0b...
+2024-12-03 10:02:03,834 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,834 - INFO - number of orbitals:  29
+2024-12-03 10:02:03,834 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,834 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,834 - INFO - moving on ...
+2024-12-03 10:02:03,834 - INFO - task UUID: 1094e868-f84e-403b-9b54-50802b1cdb60...
+2024-12-03 10:02:03,836 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,836 - INFO - number of orbitals:  72
+2024-12-03 10:02:03,836 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,836 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,836 - INFO - moving on ...
+2024-12-03 10:02:03,836 - INFO - parsing ../problem_instances/problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json
+2024-12-03 10:02:03,836 - INFO - problem_instance UUID: c1e4c7dd-2dc4-4dd0-889d-fb34f602965a
+2024-12-03 10:02:03,836 - INFO - problem_instance short name: Ti_0
+2024-12-03 10:02:03,836 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,836 - INFO - task UUID: ab61c91a-68ea-401f-a3ad-392e83ee802e...
+2024-12-03 10:02:03,837 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,838 - INFO - number of orbitals:  54
+2024-12-03 10:02:03,838 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,838 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,838 - INFO - moving on ...
+2024-12-03 10:02:03,838 - INFO - task UUID: 0c023ffe-8453-4f5f-b29e-7863589fb191...
+2024-12-03 10:02:03,839 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,839 - INFO - number of orbitals:  88
+2024-12-03 10:02:03,839 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,839 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,839 - INFO - moving on ...
+2024-12-03 10:02:03,839 - INFO - parsing ../problem_instances/problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json
+2024-12-03 10:02:03,839 - INFO - problem_instance UUID: cc7044d7-28e0-4fe2-bd6b-c9c758da4776
+2024-12-03 10:02:03,839 - INFO - problem_instance short name: h2_o2_0
+2024-12-03 10:02:03,839 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,839 - INFO - task UUID: 85743547-31ba-48ff-b854-220e4b9b620f...
+2024-12-03 10:02:03,840 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,841 - INFO - number of orbitals:  38
+2024-12-03 10:02:03,841 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,841 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,841 - INFO - moving on ...
+2024-12-03 10:02:03,841 - INFO - task UUID: ae328238-7f54-43e2-bf9a-01c60563e578...
+2024-12-03 10:02:03,842 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,842 - INFO - number of orbitals:  88
+2024-12-03 10:02:03,842 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,842 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,842 - INFO - moving on ...
+2024-12-03 10:02:03,842 - INFO - parsing ../problem_instances/problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json
+2024-12-03 10:02:03,842 - INFO - problem_instance UUID: 33c9a058-7a67-454c-856c-2519ba55b44d
+2024-12-03 10:02:03,842 - INFO - problem_instance short name: Fe_1
+2024-12-03 10:02:03,842 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,843 - INFO - task UUID: a7e26b10-bd6b-457c-978e-9050f6529007...
+2024-12-03 10:02:03,844 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,844 - INFO - number of orbitals:  54
+2024-12-03 10:02:03,844 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,844 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,844 - INFO - moving on ...
+2024-12-03 10:02:03,844 - INFO - task UUID: 6ab8d16c-b8f3-4780-b278-dad81646ca8c...
+2024-12-03 10:02:03,845 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,845 - INFO - number of orbitals:  88
+2024-12-03 10:02:03,845 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,845 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,845 - INFO - moving on ...
+2024-12-03 10:02:03,845 - INFO - parsing ../problem_instances/problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json
+2024-12-03 10:02:03,845 - INFO - problem_instance UUID: 18e1973e-d6cf-48d6-9ca4-c1af21ff7c98
+2024-12-03 10:02:03,846 - INFO - problem_instance short name: V_1
+2024-12-03 10:02:03,846 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,846 - INFO - task UUID: 6d0f8edd-507f-43d5-9960-9ad49532ee42...
+2024-12-03 10:02:03,847 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,847 - INFO - number of orbitals:  54
+2024-12-03 10:02:03,847 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,847 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,847 - INFO - moving on ...
+2024-12-03 10:02:03,847 - INFO - task UUID: 106deaf8-422f-4e06-bf25-6191abd6eecf...
+2024-12-03 10:02:03,848 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,848 - INFO - number of orbitals:  88
+2024-12-03 10:02:03,848 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,848 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,848 - INFO - moving on ...
+2024-12-03 10:02:03,849 - INFO - parsing ../problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-03 10:02:03,849 - INFO - problem_instance UUID: 0e393c20-3915-42b9-a8aa-29bf53548269
+2024-12-03 10:02:03,849 - INFO - problem_instance short name: cl2_0
+2024-12-03 10:02:03,849 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,849 - INFO - task UUID: c01649e2-8c5c-4827-a037-1ede2159e558...
+2024-12-03 10:02:03,850 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,850 - INFO - number of orbitals:  36
+2024-12-03 10:02:03,850 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,850 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,850 - INFO - moving on ...
+2024-12-03 10:02:03,851 - INFO - task UUID: 214bb702-d7bc-4141-8cf3-f6979ba0f67a...
+2024-12-03 10:02:03,852 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,855 - INFO - number of orbitals:  118
+2024-12-03 10:02:03,855 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,855 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,855 - INFO - moving on ...
+2024-12-03 10:02:03,855 - INFO - task UUID: 35e4c771-0f4f-4413-b42f-132f1e606cb0...
+2024-12-03 10:02:03,856 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,857 - INFO - number of orbitals:  68
+2024-12-03 10:02:03,857 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,857 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,857 - INFO - moving on ...
+2024-12-03 10:02:03,857 - INFO - parsing ../problem_instances/problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
+2024-12-03 10:02:03,857 - INFO - problem_instance UUID: a8895776-3583-4884-fbc7-d6f9df21a7ac
+2024-12-03 10:02:03,857 - INFO - problem_instance short name: fe_red
+2024-12-03 10:02:03,857 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,857 - INFO - task UUID: 4970c526-817f-4c04-8d7e-797526d5948d...
+2024-12-03 10:02:03,857 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,857 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,857 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,859 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,859 - INFO - number of orbitals:  45
+2024-12-03 10:02:03,859 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,859 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,859 - INFO - moving on ...
+2024-12-03 10:02:03,859 - INFO - task UUID: d27fb590-4e90-4d5a-bdb8-37fbf22f528b...
+2024-12-03 10:02:03,859 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,860 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,860 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,861 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,861 - INFO - number of orbitals:  53
+2024-12-03 10:02:03,861 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,862 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,862 - INFO - moving on ...
+2024-12-03 10:02:03,862 - INFO - task UUID: a7cd2501-2f67-4fcd-b428-f6620f3596fe...
+2024-12-03 10:02:03,862 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,862 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,862 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,863 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,864 - INFO - number of orbitals:  58
+2024-12-03 10:02:03,864 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,864 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,864 - INFO - moving on ...
+2024-12-03 10:02:03,864 - INFO - task UUID: d3bcc63c-57ad-4346-8290-e36447186440...
+2024-12-03 10:02:03,864 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,864 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,864 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,865 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,866 - INFO - number of orbitals:  44
+2024-12-03 10:02:03,866 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,866 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,866 - INFO - moving on ...
+2024-12-03 10:02:03,866 - INFO - task UUID: 41907f9f-923d-49e3-80a9-519962110ae7...
+2024-12-03 10:02:03,866 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,866 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,866 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,868 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,868 - INFO - number of orbitals:  54
+2024-12-03 10:02:03,868 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,868 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,868 - INFO - moving on ...
+2024-12-03 10:02:03,868 - INFO - task UUID: ad9ceeaf-d7be-46b7-95a9-15bfd33f5022...
+2024-12-03 10:02:03,869 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,869 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,869 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,870 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,870 - INFO - number of orbitals:  55
+2024-12-03 10:02:03,871 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,871 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,871 - INFO - moving on ...
+2024-12-03 10:02:03,871 - INFO - task UUID: adecdd92-73c7-416d-90da-b7a3da7ed50b...
+2024-12-03 10:02:03,871 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,871 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,871 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,872 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,873 - INFO - number of orbitals:  44
+2024-12-03 10:02:03,873 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,873 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,873 - INFO - moving on ...
+2024-12-03 10:02:03,873 - INFO - task UUID: 03c70feb-49b8-4113-831a-05e3ae55c66b...
+2024-12-03 10:02:03,873 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,873 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,873 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,874 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,875 - INFO - number of orbitals:  54
+2024-12-03 10:02:03,875 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,875 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,875 - INFO - moving on ...
+2024-12-03 10:02:03,875 - INFO - task UUID: 0e936335-6370-4587-92f0-02eafaf650ed...
+2024-12-03 10:02:03,875 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,875 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,875 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,876 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,877 - INFO - number of orbitals:  55
+2024-12-03 10:02:03,877 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,877 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,877 - INFO - moving on ...
+2024-12-03 10:02:03,877 - INFO - parsing ../problem_instances/problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json
+2024-12-03 10:02:03,878 - INFO - problem_instance UUID: 586ce6a9-1876-459e-9b6c-be8bb1c4d1a5
+2024-12-03 10:02:03,878 - INFO - problem_instance short name: h_cl_0
+2024-12-03 10:02:03,878 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,878 - INFO - task UUID: fa3bc2a8-8067-4088-909a-2ddfa655ebfb...
+2024-12-03 10:02:03,879 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,885 - INFO - number of orbitals:  23
+2024-12-03 10:02:03,885 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,885 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,885 - INFO - moving on ...
+2024-12-03 10:02:03,885 - INFO - task UUID: 8f39fc4f-91dc-4f67-ab5c-00e8ffc866c4...
+2024-12-03 10:02:03,887 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,887 - INFO - number of orbitals:  89
+2024-12-03 10:02:03,888 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,888 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,888 - INFO - moving on ...
+2024-12-03 10:02:03,888 - INFO - task UUID: f0637f33-3c53-4f01-8cf7-cfd9c6f39a51...
+2024-12-03 10:02:03,891 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,891 - INFO - number of orbitals:  48
+2024-12-03 10:02:03,891 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,891 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,891 - INFO - moving on ...
+2024-12-03 10:02:03,891 - INFO - parsing ../problem_instances/problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json
+2024-12-03 10:02:03,891 - INFO - problem_instance UUID: 9bd9cde6-6daa-441a-984e-ae1c1c051e91
+2024-12-03 10:02:03,891 - INFO - problem_instance short name: n2_0
+2024-12-03 10:02:03,891 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,892 - INFO - task UUID: b9c35349-927d-47d5-8e0c-e054bbf4e4e0...
+2024-12-03 10:02:03,893 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,893 - INFO - number of orbitals:  28
+2024-12-03 10:02:03,893 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,893 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,893 - INFO - moving on ...
+2024-12-03 10:02:03,893 - INFO - task UUID: 9eed79e4-b195-4474-b280-fe9166a7a241...
+2024-12-03 10:02:03,894 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,894 - INFO - number of orbitals:  110
+2024-12-03 10:02:03,895 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,895 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,895 - INFO - moving on ...
+2024-12-03 10:02:03,895 - INFO - task UUID: 666185aa-b65d-4f73-8846-ae9693388d9d...
+2024-12-03 10:02:03,896 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,896 - INFO - number of orbitals:  60
+2024-12-03 10:02:03,896 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,896 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,896 - INFO - moving on ...
+2024-12-03 10:02:03,896 - INFO - parsing ../problem_instances/problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json
+2024-12-03 10:02:03,896 - INFO - problem_instance UUID: a14a1e28-71c5-4e23-bf6e-dd9662a6df58
+2024-12-03 10:02:03,896 - INFO - problem_instance short name: V_0
+2024-12-03 10:02:03,896 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,897 - INFO - task UUID: 0f0c8766-4bf5-4c1e-991a-9dafe9bc8f27...
+2024-12-03 10:02:03,898 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,898 - INFO - number of orbitals:  54
+2024-12-03 10:02:03,898 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,898 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,898 - INFO - moving on ...
+2024-12-03 10:02:03,898 - INFO - task UUID: 338f4b6e-775c-413b-a508-9132659ebbc3...
+2024-12-03 10:02:03,899 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,899 - INFO - number of orbitals:  88
+2024-12-03 10:02:03,900 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,900 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,900 - INFO - moving on ...
+2024-12-03 10:02:03,900 - INFO - parsing ../problem_instances/problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json
+2024-12-03 10:02:03,900 - INFO - problem_instance UUID: 162f41da-af43-427c-a8bc-ae9fa97ace95
+2024-12-03 10:02:03,900 - INFO - problem_instance short name: O_0
+2024-12-03 10:02:03,900 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,900 - INFO - task UUID: 402d5237-16a3-4eb8-8bd4-5dcf2cb14c36...
+2024-12-03 10:02:03,901 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,901 - INFO - number of orbitals:  22
+2024-12-03 10:02:03,901 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,901 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,901 - INFO - moving on ...
+2024-12-03 10:02:03,901 - INFO - task UUID: b4e88a1e-f05f-4ff7-bd91-b24a5073c6ca...
+2024-12-03 10:02:03,902 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,903 - INFO - number of orbitals:  79
+2024-12-03 10:02:03,903 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,903 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,903 - INFO - moving on ...
+2024-12-03 10:02:03,903 - INFO - task UUID: 85a3a8d6-f2c7-458c-bbc3-25fd76d9afc0...
+2024-12-03 10:02:03,904 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,904 - INFO - number of orbitals:  45
+2024-12-03 10:02:03,904 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,904 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,904 - INFO - moving on ...
+2024-12-03 10:02:03,904 - INFO - parsing ../problem_instances/problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json
+2024-12-03 10:02:03,904 - INFO - problem_instance UUID: f90280cc-c860-4ff1-a9ec-4841cec989f7
+2024-12-03 10:02:03,904 - INFO - problem_instance short name: c_s_0
+2024-12-03 10:02:03,904 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,904 - INFO - task UUID: 886855d3-f1a7-4004-a736-417360e81d0a...
+2024-12-03 10:02:03,905 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,906 - INFO - number of orbitals:  32
+2024-12-03 10:02:03,906 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,906 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,906 - INFO - moving on ...
+2024-12-03 10:02:03,906 - INFO - task UUID: 57830810-1133-4c19-9a19-30183dd86a9f...
+2024-12-03 10:02:03,907 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,907 - INFO - number of orbitals:  64
+2024-12-03 10:02:03,907 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,907 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,907 - INFO - moving on ...
+2024-12-03 10:02:03,907 - INFO - parsing ../problem_instances/problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json
+2024-12-03 10:02:03,907 - INFO - problem_instance UUID: bc202949-d76c-4962-b937-5c12b298b8b4
+2024-12-03 10:02:03,907 - INFO - problem_instance short name: Mn_0
+2024-12-03 10:02:03,907 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,907 - INFO - task UUID: 289f5dfe-e6d5-48a3-a6ae-25088321d3c6...
+2024-12-03 10:02:03,908 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,909 - INFO - number of orbitals:  54
+2024-12-03 10:02:03,909 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,909 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,909 - INFO - moving on ...
+2024-12-03 10:02:03,909 - INFO - task UUID: 24f12fad-130e-44fc-8b07-bc26c5a3d878...
+2024-12-03 10:02:03,910 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,910 - INFO - number of orbitals:  88
+2024-12-03 10:02:03,910 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,910 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,910 - INFO - moving on ...
+2024-12-03 10:02:03,910 - INFO - parsing ../problem_instances/problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json
+2024-12-03 10:02:03,910 - INFO - problem_instance UUID: bcc86483-2a7e-4271-b6fc-238ef5e682f6
+2024-12-03 10:02:03,910 - INFO - problem_instance short name: VO_0
+2024-12-03 10:02:03,910 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,910 - INFO - task UUID: 63c089b2-1940-4301-89d6-93ecc98c07f1...
+2024-12-03 10:02:03,911 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,911 - INFO - number of orbitals:  76
+2024-12-03 10:02:03,911 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,912 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,912 - INFO - moving on ...
+2024-12-03 10:02:03,912 - INFO - parsing ../problem_instances/problem_instance.ru_macho.b78a10f2-ce8a-43c0-69ec-4cf666d8e85c.json
+2024-12-03 10:02:03,912 - INFO - problem_instance UUID: b78a10f2-ce8a-43c0-69ec-4cf666d8e85c
+2024-12-03 10:02:03,912 - INFO - problem_instance short name: ru_macho
+2024-12-03 10:02:03,912 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,912 - INFO - task UUID: 4357d5bb-ed2b-466a-947b-e868afb81d3d...
+2024-12-03 10:02:03,912 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,912 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,912 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,913 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,914 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:03,914 - INFO - number of supporting files: 1
+2024-12-03 10:02:03,914 - INFO - supporting data file UUID: 1dc29784-ab7f-45a1-9821-31fea4363d74.
+2024-12-03 10:02:03,914 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz.
+2024-12-03 10:02:03,914 - INFO - assuming fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz is an FCIDUMP file.
+2024-12-03 10:02:03,921 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:03,921 - INFO - instance_data_object_uuid 1dc29784-ab7f-45a1-9821-31fea4363d74 is already in the feature database.  Skipping it!
+2024-12-03 10:02:03,921 - INFO - task UUID: b164af91-a758-445c-8e78-610ffd2ad795...
+2024-12-03 10:02:03,921 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,921 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,921 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,923 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,923 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:03,923 - INFO - number of supporting files: 1
+2024-12-03 10:02:03,923 - INFO - supporting data file UUID: 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.
+2024-12-03 10:02:03,923 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz.
+2024-12-03 10:02:03,924 - INFO - assuming fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz is an FCIDUMP file.
+2024-12-03 10:02:03,929 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:03,930 - INFO - instance_data_object_uuid 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2 is already in the feature database.  Skipping it!
+2024-12-03 10:02:03,930 - INFO - task UUID: 28bd4997-c04c-4914-9984-0101713041fe...
+2024-12-03 10:02:03,930 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,930 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,930 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,931 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,932 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:03,932 - INFO - number of supporting files: 1
+2024-12-03 10:02:03,932 - INFO - supporting data file UUID: 587f69a8-4295-4d6d-811e-0eacfbc5f6dd.
+2024-12-03 10:02:03,932 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz.
+2024-12-03 10:02:03,932 - INFO - assuming fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz is an FCIDUMP file.
+2024-12-03 10:02:03,938 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:03,938 - INFO - instance_data_object_uuid 587f69a8-4295-4d6d-811e-0eacfbc5f6dd is already in the feature database.  Skipping it!
+2024-12-03 10:02:03,938 - INFO - task UUID: dcf2b441-b297-4a89-ae18-5778ec2d674d...
+2024-12-03 10:02:03,938 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,938 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,938 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,940 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,941 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:03,941 - INFO - number of supporting files: 1
+2024-12-03 10:02:03,941 - INFO - supporting data file UUID: 46aea10c-d57f-4133-9837-3c57d474d9a2.
+2024-12-03 10:02:03,941 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz.
+2024-12-03 10:02:03,942 - INFO - assuming fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz is an FCIDUMP file.
+2024-12-03 10:02:03,948 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:03,948 - INFO - instance_data_object_uuid 46aea10c-d57f-4133-9837-3c57d474d9a2 is already in the feature database.  Skipping it!
+2024-12-03 10:02:03,948 - INFO - task UUID: 6346b7fe-a4a5-4b10-a79b-706d4339923e...
+2024-12-03 10:02:03,948 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,948 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,948 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,950 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,950 - INFO - number of orbitals:  33
+2024-12-03 10:02:03,950 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,950 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,950 - INFO - moving on ...
+2024-12-03 10:02:03,951 - INFO - task UUID: 68db6781-dd54-43c4-b667-7b754c4d5cdb...
+2024-12-03 10:02:03,951 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,951 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,951 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,952 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,952 - INFO - number of orbitals:  23
+2024-12-03 10:02:03,953 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,953 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,953 - INFO - moving on ...
+2024-12-03 10:02:03,953 - INFO - task UUID: d3ecd428-ee03-4d8b-aa14-af4d935781ed...
+2024-12-03 10:02:03,953 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,953 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,953 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,954 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,954 - INFO - number of orbitals:  45
+2024-12-03 10:02:03,954 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,955 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,955 - INFO - moving on ...
+2024-12-03 10:02:03,955 - INFO - task UUID: 89253c8f-0f01-4046-a138-1bada22f0a6a...
+2024-12-03 10:02:03,955 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,955 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,955 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,956 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,956 - INFO - number of orbitals:  21
+2024-12-03 10:02:03,957 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,957 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,957 - INFO - moving on ...
+2024-12-03 10:02:03,957 - INFO - task UUID: 842d2152-2f91-4dce-b088-7ed26afb2381...
+2024-12-03 10:02:03,957 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,957 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,957 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,958 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,959 - INFO - number of orbitals:  42
+2024-12-03 10:02:03,959 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,959 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,959 - INFO - moving on ...
+2024-12-03 10:02:03,959 - INFO - parsing ../problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-03 10:02:03,959 - INFO - problem_instance UUID: 7437abf0-1394-47ce-9218-d181f1732112
+2024-12-03 10:02:03,959 - INFO - problem_instance short name: ScO_0
+2024-12-03 10:02:03,959 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,959 - INFO - task UUID: 9fa4fc3a-b0b9-4eaa-99ee-0469ae5a511d...
+2024-12-03 10:02:03,960 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,960 - INFO - number of orbitals:  76
+2024-12-03 10:02:03,960 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,960 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,960 - INFO - moving on ...
+2024-12-03 10:02:03,960 - INFO - parsing ../problem_instances/problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
+2024-12-03 10:02:03,961 - INFO - problem_instance UUID: 8a3787cc-d3d0-42a8-d9a9-7de2aed45208
+2024-12-03 10:02:03,961 - INFO - problem_instance short name: mo_n2_pincer
+2024-12-03 10:02:03,961 - INFO - contains 16 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,961 - INFO - task UUID: aaae8d93-cb88-41ee-8f11-c70cc9b0d7fb...
+2024-12-03 10:02:03,961 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,961 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,961 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,962 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,963 - INFO - number of orbitals:  55
+2024-12-03 10:02:03,963 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,963 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,963 - INFO - moving on ...
+2024-12-03 10:02:03,963 - INFO - task UUID: 5547bb48-fac6-4426-91ad-c4853ce421aa...
+2024-12-03 10:02:03,963 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,963 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,963 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,964 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,965 - INFO - number of orbitals:  70
+2024-12-03 10:02:03,965 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,965 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,965 - INFO - moving on ...
+2024-12-03 10:02:03,965 - INFO - task UUID: db75bf65-181b-40c2-b978-26453437c2b0...
+2024-12-03 10:02:03,965 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,965 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,965 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,967 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,967 - INFO - number of orbitals:  55
+2024-12-03 10:02:03,967 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,967 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,967 - INFO - moving on ...
+2024-12-03 10:02:03,967 - INFO - task UUID: ab482d50-9a85-48d9-aa17-83dcbb38614b...
+2024-12-03 10:02:03,967 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,967 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,967 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,969 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,969 - INFO - number of orbitals:  69
+2024-12-03 10:02:03,969 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,969 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,969 - INFO - moving on ...
+2024-12-03 10:02:03,969 - INFO - task UUID: b628f4be-582f-4f23-96eb-c8b9e0005e4a...
+2024-12-03 10:02:03,969 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,970 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,970 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,971 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,971 - INFO - number of orbitals:  31
+2024-12-03 10:02:03,971 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,971 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,971 - INFO - moving on ...
+2024-12-03 10:02:03,971 - INFO - task UUID: c436c481-00d1-49ec-8d0e-0a5e83a8df19...
+2024-12-03 10:02:03,971 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,971 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,972 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,973 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,973 - INFO - number of orbitals:  45
+2024-12-03 10:02:03,973 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,973 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,973 - INFO - moving on ...
+2024-12-03 10:02:03,973 - INFO - task UUID: 349e9cbe-d675-411f-b6b8-be846c27902c...
+2024-12-03 10:02:03,973 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,973 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,973 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,975 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,975 - INFO - number of orbitals:  55
+2024-12-03 10:02:03,975 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,975 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,975 - INFO - moving on ...
+2024-12-03 10:02:03,975 - INFO - task UUID: 3eccbccf-e84a-44b9-b775-cef772cd84f0...
+2024-12-03 10:02:03,975 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,975 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,975 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,976 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,977 - INFO - number of orbitals:  69
+2024-12-03 10:02:03,977 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,977 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,977 - INFO - moving on ...
+2024-12-03 10:02:03,977 - INFO - task UUID: 4c240146-6b8b-4fa5-88e4-41cbd39c8ac3...
+2024-12-03 10:02:03,977 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,977 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,977 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,978 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,979 - INFO - number of orbitals:  31
+2024-12-03 10:02:03,979 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,979 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,979 - INFO - moving on ...
+2024-12-03 10:02:03,979 - INFO - task UUID: c582e543-075c-4fa1-b189-5e7455286d82...
+2024-12-03 10:02:03,979 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,979 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,979 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,980 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,981 - INFO - number of orbitals:  45
+2024-12-03 10:02:03,981 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,981 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,981 - INFO - moving on ...
+2024-12-03 10:02:03,981 - INFO - task UUID: 3fa3940d-8a68-44ae-9223-7346404651e6...
+2024-12-03 10:02:03,981 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,981 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,981 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,982 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,983 - INFO - number of orbitals:  31
+2024-12-03 10:02:03,983 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,983 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,983 - INFO - moving on ...
+2024-12-03 10:02:03,983 - INFO - task UUID: eadd62e9-ee3d-4193-94de-7735a529edce...
+2024-12-03 10:02:03,983 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,983 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,983 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,984 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,985 - INFO - number of orbitals:  45
+2024-12-03 10:02:03,985 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,985 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,985 - INFO - moving on ...
+2024-12-03 10:02:03,985 - INFO - task UUID: b900c4a3-fe87-4df7-96b7-2767ccdc1d56...
+2024-12-03 10:02:03,985 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,985 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,985 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,986 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,987 - INFO - number of orbitals:  31
+2024-12-03 10:02:03,987 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,987 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,987 - INFO - moving on ...
+2024-12-03 10:02:03,987 - INFO - task UUID: 7fc4c1d7-3469-40a3-9cd8-4354b6acf01d...
+2024-12-03 10:02:03,987 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,987 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,987 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,988 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,989 - INFO - number of orbitals:  45
+2024-12-03 10:02:03,989 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,989 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,989 - INFO - moving on ...
+2024-12-03 10:02:03,989 - INFO - task UUID: 09b81c3d-aee1-4bc3-98ce-a72da477b108...
+2024-12-03 10:02:03,989 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,989 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,989 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,990 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,990 - INFO - number of orbitals:  25
+2024-12-03 10:02:03,991 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,991 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,991 - INFO - moving on ...
+2024-12-03 10:02:03,991 - INFO - task UUID: 87d59f7c-e397-42dc-aa6e-00200d8697aa...
+2024-12-03 10:02:03,991 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:03,991 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:03,991 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:03,992 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,992 - INFO - number of orbitals:  39
+2024-12-03 10:02:03,992 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,992 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,992 - INFO - moving on ...
+2024-12-03 10:02:03,992 - INFO - parsing ../problem_instances/problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json
+2024-12-03 10:02:03,993 - INFO - problem_instance UUID: 1448d27d-bfa9-470f-a6c8-864a295b66f4
+2024-12-03 10:02:03,993 - INFO - problem_instance short name: Cu_0
+2024-12-03 10:02:03,993 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,993 - INFO - task UUID: 7f0518e8-e2c8-4912-8268-4de4cd504084...
+2024-12-03 10:02:03,994 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,994 - INFO - number of orbitals:  54
+2024-12-03 10:02:03,994 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,994 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,994 - INFO - moving on ...
+2024-12-03 10:02:03,994 - INFO - task UUID: 0f5171c4-cf55-4a82-99a2-c72edebce9c9...
+2024-12-03 10:02:03,995 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,995 - INFO - number of orbitals:  88
+2024-12-03 10:02:03,995 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,995 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,996 - INFO - moving on ...
+2024-12-03 10:02:03,996 - INFO - parsing ../problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json
+2024-12-03 10:02:03,996 - INFO - problem_instance UUID: a0a07bfe-aac2-4d61-9425-009953899b3b
+2024-12-03 10:02:03,996 - INFO - problem_instance short name: si_h2_singlet_0
+2024-12-03 10:02:03,996 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:03,996 - INFO - task UUID: 240f7830-f4e1-4301-b0af-ab8936851796...
+2024-12-03 10:02:03,997 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,997 - INFO - number of orbitals:  28
+2024-12-03 10:02:03,997 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,997 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,997 - INFO - moving on ...
+2024-12-03 10:02:03,997 - INFO - task UUID: 50de76ad-110a-4c09-836a-64cc60c87f9a...
+2024-12-03 10:02:03,998 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:03,998 - INFO - number of orbitals:  119
+2024-12-03 10:02:03,998 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:03,998 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:03,998 - INFO - moving on ...
+2024-12-03 10:02:03,998 - INFO - task UUID: 5e1dcd34-1373-4f34-b9df-d738a8cf4db6...
+2024-12-03 10:02:03,999 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,000 - INFO - number of orbitals:  62
+2024-12-03 10:02:04,000 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,000 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,000 - INFO - moving on ...
+2024-12-03 10:02:04,000 - INFO - parsing ../problem_instances/problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json
+2024-12-03 10:02:04,000 - INFO - problem_instance UUID: 9823b0dd-87b6-4793-9741-e8cbcf2b50c0
+2024-12-03 10:02:04,000 - INFO - problem_instance short name: Ti_1
+2024-12-03 10:02:04,000 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,000 - INFO - task UUID: 2cd76a23-0514-458a-b588-94e2d10564d3...
+2024-12-03 10:02:04,001 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,001 - INFO - number of orbitals:  54
+2024-12-03 10:02:04,001 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,001 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,001 - INFO - moving on ...
+2024-12-03 10:02:04,001 - INFO - task UUID: c7049602-5460-4277-8148-d9c66012f8f0...
+2024-12-03 10:02:04,002 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,002 - INFO - number of orbitals:  88
+2024-12-03 10:02:04,003 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,003 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,003 - INFO - moving on ...
+2024-12-03 10:02:04,003 - INFO - parsing ../problem_instances/problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json
+2024-12-03 10:02:04,003 - INFO - problem_instance UUID: 11c8be98-d9c9-40ea-8d88-ea8c555028f6
+2024-12-03 10:02:04,003 - INFO - problem_instance short name: Mn_1
+2024-12-03 10:02:04,003 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,003 - INFO - task UUID: 9d82f7d4-165d-4499-8add-361a770d1d44...
+2024-12-03 10:02:04,004 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,004 - INFO - number of orbitals:  54
+2024-12-03 10:02:04,004 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,004 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,004 - INFO - moving on ...
+2024-12-03 10:02:04,004 - INFO - task UUID: 29eecba9-3d4d-4672-8b19-475f53b2f1be...
+2024-12-03 10:02:04,005 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,005 - INFO - number of orbitals:  88
+2024-12-03 10:02:04,005 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,005 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,005 - INFO - moving on ...
+2024-12-03 10:02:04,005 - INFO - parsing ../problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json
+2024-12-03 10:02:04,006 - INFO - problem_instance UUID: 7ca1486c-06a5-47c1-b8ab-eab491ffc68b
+2024-12-03 10:02:04,006 - INFO - problem_instance short name: c_h2_singlet_0
+2024-12-03 10:02:04,006 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,006 - INFO - task UUID: 5f0ac7ac-1dcc-46a6-bfa0-6e76c73a0bdd...
+2024-12-03 10:02:04,007 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,007 - INFO - number of orbitals:  24
+2024-12-03 10:02:04,007 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,007 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,007 - INFO - moving on ...
+2024-12-03 10:02:04,007 - INFO - task UUID: 6a16e45d-545d-4827-9617-3c83fb323a97...
+2024-12-03 10:02:04,008 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,009 - INFO - number of orbitals:  115
+2024-12-03 10:02:04,009 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,009 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,009 - INFO - moving on ...
+2024-12-03 10:02:04,009 - INFO - task UUID: 8fa0ddcf-9b98-4144-8250-522f38c28b02...
+2024-12-03 10:02:04,010 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,010 - INFO - number of orbitals:  58
+2024-12-03 10:02:04,010 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,010 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,010 - INFO - moving on ...
+2024-12-03 10:02:04,010 - INFO - parsing ../problem_instances/problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json
+2024-12-03 10:02:04,010 - INFO - problem_instance UUID: 68f1a091-8652-4095-ba31-56f0e02e27d3
+2024-12-03 10:02:04,010 - INFO - problem_instance short name: si_o_0
+2024-12-03 10:02:04,010 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,010 - INFO - task UUID: 88a6b9fd-e159-4059-9ee5-ba718fd624dc...
+2024-12-03 10:02:04,012 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,012 - INFO - number of orbitals:  32
+2024-12-03 10:02:04,012 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,012 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,012 - INFO - moving on ...
+2024-12-03 10:02:04,012 - INFO - task UUID: cca08104-f5f6-407f-9c62-faadc8f29bec...
+2024-12-03 10:02:04,013 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,013 - INFO - number of orbitals:  114
+2024-12-03 10:02:04,013 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,013 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,013 - INFO - moving on ...
+2024-12-03 10:02:04,013 - INFO - task UUID: 8aa559b0-3aae-4850-a2d7-14e037ce26c0...
+2024-12-03 10:02:04,014 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,015 - INFO - number of orbitals:  64
+2024-12-03 10:02:04,015 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,015 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,015 - INFO - moving on ...
+2024-12-03 10:02:04,015 - INFO - parsing ../problem_instances/problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json
+2024-12-03 10:02:04,015 - INFO - problem_instance UUID: 208f2e50-2b56-4e72-815a-cba5cec1264c
+2024-12-03 10:02:04,015 - INFO - problem_instance short name: h2_s_0
+2024-12-03 10:02:04,015 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,015 - INFO - task UUID: f2f09d9f-8328-4d4a-ba91-089f9e56bf0d...
+2024-12-03 10:02:04,016 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,016 - INFO - number of orbitals:  28
+2024-12-03 10:02:04,016 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,016 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,016 - INFO - moving on ...
+2024-12-03 10:02:04,017 - INFO - task UUID: 3d5186f9-82b3-4de0-9bc1-242d7bdb678a...
+2024-12-03 10:02:04,017 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,018 - INFO - number of orbitals:  119
+2024-12-03 10:02:04,018 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,018 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,018 - INFO - moving on ...
+2024-12-03 10:02:04,018 - INFO - task UUID: ec0baf59-05f5-49df-b5e5-8f887d822a10...
+2024-12-03 10:02:04,019 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,019 - INFO - number of orbitals:  62
+2024-12-03 10:02:04,019 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,019 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,019 - INFO - moving on ...
+2024-12-03 10:02:04,019 - INFO - parsing ../problem_instances/problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json
+2024-12-03 10:02:04,019 - INFO - problem_instance UUID: f1a6b508-75e8-4afb-9c81-fc61af11b523
+2024-12-03 10:02:04,019 - INFO - problem_instance short name: n2_h4_0
+2024-12-03 10:02:04,019 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,019 - INFO - task UUID: 828c931b-4d5a-486e-ba26-abb293c1ccef...
+2024-12-03 10:02:04,020 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,021 - INFO - number of orbitals:  48
+2024-12-03 10:02:04,021 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,021 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,021 - INFO - moving on ...
+2024-12-03 10:02:04,021 - INFO - parsing ../problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json
+2024-12-03 10:02:04,021 - INFO - problem_instance UUID: 3987b2dd-25bc-44e2-b516-dbc3f670a9c3
+2024-12-03 10:02:04,021 - INFO - problem_instance short name: c_o2_0
+2024-12-03 10:02:04,021 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,021 - INFO - task UUID: 615c9d78-2b84-4c7b-ab6b-ba05b188f50a...
+2024-12-03 10:02:04,022 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,022 - INFO - number of orbitals:  42
+2024-12-03 10:02:04,022 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,022 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,022 - INFO - moving on ...
+2024-12-03 10:02:04,022 - INFO - task UUID: a091c1a1-bde2-4a83-bf58-5010f7a8e1d4...
+2024-12-03 10:02:04,023 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,024 - INFO - number of orbitals:  90
+2024-12-03 10:02:04,024 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,024 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,024 - INFO - moving on ...
+2024-12-03 10:02:04,024 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
+2024-12-03 10:02:04,024 - INFO - problem_instance UUID: bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8
+2024-12-03 10:02:04,024 - INFO - problem_instance short name: planted_solution_0010
+2024-12-03 10:02:04,024 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,024 - INFO - task UUID: 7cc1ed5c-0dcb-4315-9e51-2ae94b5cdd02...
+2024-12-03 10:02:04,025 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,025 - INFO - number of orbitals:  30
+2024-12-03 10:02:04,025 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,025 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,025 - INFO - moving on ...
+2024-12-03 10:02:04,025 - INFO - parsing ../problem_instances/problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json
+2024-12-03 10:02:04,026 - INFO - problem_instance UUID: 9fbd9b4c-5ea9-4095-af7b-7d4491399e42
+2024-12-03 10:02:04,026 - INFO - problem_instance short name: c2_h4_0
+2024-12-03 10:02:04,026 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,026 - INFO - task UUID: 26423f2e-e3e1-4bbb-b2ff-52bdae87d65b...
+2024-12-03 10:02:04,027 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,027 - INFO - number of orbitals:  48
+2024-12-03 10:02:04,027 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,027 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,027 - INFO - moving on ...
+2024-12-03 10:02:04,027 - INFO - task UUID: 9757b7c2-d420-4ebb-8da7-38238951a5ca...
+2024-12-03 10:02:04,028 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,028 - INFO - number of orbitals:  116
+2024-12-03 10:02:04,028 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,028 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,028 - INFO - moving on ...
+2024-12-03 10:02:04,028 - INFO - parsing ../problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json
+2024-12-03 10:02:04,028 - INFO - problem_instance UUID: 19cada59-64cc-466c-8809-782a4f574dcc
+2024-12-03 10:02:04,028 - INFO - problem_instance short name: be_0
+2024-12-03 10:02:04,028 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,028 - INFO - task UUID: 3fb92ecd-bcbc-43dd-9f29-aa56ea646b75...
+2024-12-03 10:02:04,029 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,030 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,030 - INFO - number of supporting files: 2
+2024-12-03 10:02:04,030 - INFO - supporting data file UUID: cc2b3628-dc13-4a95-8765-37211a995068.
+2024-12-03 10:02:04,030 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz.
+2024-12-03 10:02:04,030 - INFO - assuming fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz is an FCIDUMP file.
+2024-12-03 10:02:04,035 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,036 - INFO - instance_data_object_uuid cc2b3628-dc13-4a95-8765-37211a995068 is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,036 - INFO - supporting data file UUID: 79b642b0-4c36-4be3-813f-815ff5d4b99b.
+2024-12-03 10:02:04,036 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk.
+2024-12-03 10:02:04,036 - INFO - assuming be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:04,036 - INFO - task UUID: afdc2f74-eb52-41ae-b72a-30e5a4c07013...
+2024-12-03 10:02:04,037 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,038 - INFO - number of orbitals:  55
+2024-12-03 10:02:04,038 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,038 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,038 - INFO - moving on ...
+2024-12-03 10:02:04,038 - INFO - task UUID: 543e2ed4-a12d-495b-a246-1e4d905ad4a3...
+2024-12-03 10:02:04,039 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,039 - INFO - number of orbitals:  30
+2024-12-03 10:02:04,039 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,039 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,039 - INFO - moving on ...
+2024-12-03 10:02:04,039 - INFO - parsing ../problem_instances/problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json
+2024-12-03 10:02:04,039 - INFO - problem_instance UUID: 0c1dfb55-f021-409a-80b1-79c8c2908095
+2024-12-03 10:02:04,039 - INFO - problem_instance short name: si2_h6_0
+2024-12-03 10:02:04,039 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,039 - INFO - task UUID: 109f95c5-8561-458c-8f41-72be596b87e6...
+2024-12-03 10:02:04,040 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,041 - INFO - number of orbitals:  66
+2024-12-03 10:02:04,041 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,041 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,041 - INFO - moving on ...
+2024-12-03 10:02:04,041 - INFO - parsing ../problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
+2024-12-03 10:02:04,041 - INFO - problem_instance UUID: dc8bdc56-5ebd-4996-6b81-81b1a06d8c76
+2024-12-03 10:02:04,041 - INFO - problem_instance short name: blue_dimer
+2024-12-03 10:02:04,041 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,041 - INFO - task UUID: 9da97ef6-4bad-4c82-8576-9b8e539a7ba8...
+2024-12-03 10:02:04,041 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,042 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,042 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,043 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,043 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,043 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,043 - INFO - supporting data file UUID: 46967cfc-d867-40e8-bef0-9655c46cef29.
+2024-12-03 10:02:04,043 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz.
+2024-12-03 10:02:04,043 - INFO - assuming fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz is an FCIDUMP file.
+2024-12-03 10:02:04,049 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,050 - INFO - instance_data_object_uuid 46967cfc-d867-40e8-bef0-9655c46cef29 is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,050 - INFO - task UUID: f20db1b1-86e3-4ddf-96ff-a6d37f331935...
+2024-12-03 10:02:04,050 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,050 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,050 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,051 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,052 - INFO - number of orbitals:  22
+2024-12-03 10:02:04,052 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,052 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,052 - INFO - moving on ...
+2024-12-03 10:02:04,052 - INFO - task UUID: 742be33c-0982-4b06-b324-1d86242e28d9...
+2024-12-03 10:02:04,052 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,052 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,052 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,053 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,054 - INFO - number of orbitals:  34
+2024-12-03 10:02:04,054 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,054 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,054 - INFO - moving on ...
+2024-12-03 10:02:04,054 - INFO - task UUID: 3b49563d-948a-4ecb-84a0-d3c0c2c0d217...
+2024-12-03 10:02:04,054 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,054 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,054 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,055 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,056 - INFO - number of orbitals:  36
+2024-12-03 10:02:04,056 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,056 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,056 - INFO - moving on ...
+2024-12-03 10:02:04,056 - INFO - task UUID: 950da653-13ce-4cd7-95d8-5045ab03d4bc...
+2024-12-03 10:02:04,056 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,056 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,056 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,057 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,058 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,058 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,058 - INFO - supporting data file UUID: a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.
+2024-12-03 10:02:04,058 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz.
+2024-12-03 10:02:04,058 - INFO - assuming fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz is an FCIDUMP file.
+2024-12-03 10:02:04,064 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,064 - INFO - instance_data_object_uuid a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,064 - INFO - task UUID: 13821f5c-78a6-485c-9006-a17a234cde9f...
+2024-12-03 10:02:04,065 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,065 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,065 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,066 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,067 - INFO - number of orbitals:  22
+2024-12-03 10:02:04,067 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,067 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,067 - INFO - moving on ...
+2024-12-03 10:02:04,067 - INFO - task UUID: 765594e5-44ac-41a2-89a7-f2ac03536379...
+2024-12-03 10:02:04,067 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,067 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,067 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,068 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,069 - INFO - number of orbitals:  34
+2024-12-03 10:02:04,069 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,069 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,069 - INFO - moving on ...
+2024-12-03 10:02:04,069 - INFO - task UUID: 858b9683-fc6c-4ebe-8c33-27f0d848f24f...
+2024-12-03 10:02:04,069 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,069 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,069 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,071 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,071 - INFO - number of orbitals:  36
+2024-12-03 10:02:04,071 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,072 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,072 - INFO - moving on ...
+2024-12-03 10:02:04,072 - INFO - task UUID: 1a013e9f-7eab-4a1b-b486-1d9e2d99e754...
+2024-12-03 10:02:04,072 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,072 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,072 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,073 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,074 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,074 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,074 - INFO - supporting data file UUID: 6bf3207c-664b-4ed3-8e74-82b42e277234.
+2024-12-03 10:02:04,074 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz.
+2024-12-03 10:02:04,074 - INFO - assuming fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz is an FCIDUMP file.
+2024-12-03 10:02:04,080 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,080 - INFO - instance_data_object_uuid 6bf3207c-664b-4ed3-8e74-82b42e277234 is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,080 - INFO - task UUID: 001a0d11-165a-49c5-a334-643023029f40...
+2024-12-03 10:02:04,080 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,080 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,080 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,082 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,082 - INFO - number of orbitals:  28
+2024-12-03 10:02:04,082 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,082 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,083 - INFO - moving on ...
+2024-12-03 10:02:04,083 - INFO - task UUID: 1c9508e3-b9fe-44f1-ae58-c6339ef43f47...
+2024-12-03 10:02:04,083 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,083 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,083 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,084 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,085 - INFO - number of orbitals:  34
+2024-12-03 10:02:04,085 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,085 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,085 - INFO - moving on ...
+2024-12-03 10:02:04,085 - INFO - task UUID: 6713517a-ab65-4381-aae1-0839dcd6c1a0...
+2024-12-03 10:02:04,085 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,085 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,085 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,086 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,087 - INFO - number of orbitals:  36
+2024-12-03 10:02:04,087 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,087 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,087 - INFO - moving on ...
+2024-12-03 10:02:04,087 - INFO - parsing ../problem_instances/problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json
+2024-12-03 10:02:04,087 - INFO - problem_instance UUID: 0b91f99e-8de5-415d-a78e-f80e45d621ca
+2024-12-03 10:02:04,087 - INFO - problem_instance short name: TiO_0
+2024-12-03 10:02:04,087 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,087 - INFO - task UUID: 84aa9e2d-18e6-4689-9274-28e89ef44080...
+2024-12-03 10:02:04,089 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,089 - INFO - number of orbitals:  76
+2024-12-03 10:02:04,089 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,089 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,089 - INFO - moving on ...
+2024-12-03 10:02:04,089 - INFO - parsing ../problem_instances/problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
+2024-12-03 10:02:04,089 - INFO - problem_instance UUID: 90d4e4fc-1216-4846-b45f-198c0530e29b
+2024-12-03 10:02:04,089 - INFO - problem_instance short name: mo2_n2
+2024-12-03 10:02:04,089 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,089 - INFO - task UUID: e3a07092-d1e5-4867-a4d7-d0258f9df6db...
+2024-12-03 10:02:04,089 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,089 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,089 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,091 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,091 - INFO - number of orbitals:  69
+2024-12-03 10:02:04,092 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,092 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,092 - INFO - moving on ...
+2024-12-03 10:02:04,092 - INFO - task UUID: 138733f0-08f5-4077-b848-813c8ec53c79...
+2024-12-03 10:02:04,092 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,092 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,092 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,093 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,094 - INFO - number of orbitals:  70
+2024-12-03 10:02:04,094 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,094 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,094 - INFO - moving on ...
+2024-12-03 10:02:04,094 - INFO - task UUID: 79b74ad4-afa8-458f-87a3-a5ec339056c6...
+2024-12-03 10:02:04,094 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,094 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,094 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,095 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,096 - INFO - number of orbitals:  69
+2024-12-03 10:02:04,096 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,096 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,096 - INFO - moving on ...
+2024-12-03 10:02:04,096 - INFO - parsing ../problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json
+2024-12-03 10:02:04,096 - INFO - problem_instance UUID: b8fe08a4-82fe-4636-9812-b1e0666f95b5
+2024-12-03 10:02:04,096 - INFO - problem_instance short name: Cr_0
+2024-12-03 10:02:04,096 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,096 - INFO - task UUID: 5d85532e-9116-48a1-9810-7925c9ed9c57...
+2024-12-03 10:02:04,098 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,098 - INFO - number of orbitals:  54
+2024-12-03 10:02:04,098 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,098 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,098 - INFO - moving on ...
+2024-12-03 10:02:04,098 - INFO - task UUID: 35b59fd4-e046-4d69-ba52-4b94a7777ac3...
+2024-12-03 10:02:04,099 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,099 - INFO - number of orbitals:  88
+2024-12-03 10:02:04,099 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,099 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,099 - INFO - moving on ...
+2024-12-03 10:02:04,099 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
+2024-12-03 10:02:04,100 - INFO - problem_instance UUID: b57eb979-5c09-4974-97b4-5862e109a1ae
+2024-12-03 10:02:04,100 - INFO - problem_instance short name: planted_solution_0008
+2024-12-03 10:02:04,100 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,100 - INFO - task UUID: af56de36-35aa-44b9-8eb7-b9c1e8f7d0f3...
+2024-12-03 10:02:04,101 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,101 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,101 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,101 - INFO - supporting data file UUID: 44060124-8f2d-4a91-80a9-5a29f0f4f716.
+2024-12-03 10:02:04,101 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz.
+2024-12-03 10:02:04,102 - INFO - assuming fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz is an FCIDUMP file.
+2024-12-03 10:02:04,108 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,108 - INFO - instance_data_object_uuid 44060124-8f2d-4a91-80a9-5a29f0f4f716 is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,108 - INFO - parsing ../problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json
+2024-12-03 10:02:04,108 - INFO - problem_instance UUID: 0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57
+2024-12-03 10:02:04,108 - INFO - problem_instance short name: p_h3_0
+2024-12-03 10:02:04,109 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,109 - INFO - task UUID: af399f2b-a4f8-4fec-aca2-7c126ed989a5...
+2024-12-03 10:02:04,110 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,110 - INFO - number of orbitals:  33
+2024-12-03 10:02:04,110 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,110 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,110 - INFO - moving on ...
+2024-12-03 10:02:04,110 - INFO - task UUID: 819ff18a-5aad-46df-83ef-bd209e44936b...
+2024-12-03 10:02:04,112 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,112 - INFO - number of orbitals:  76
+2024-12-03 10:02:04,112 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,112 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,112 - INFO - moving on ...
+2024-12-03 10:02:04,112 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
+2024-12-03 10:02:04,112 - INFO - problem_instance UUID: 766ba2da-e72a-4e03-a739-f97269026fc4
+2024-12-03 10:02:04,112 - INFO - problem_instance short name: planted_solution_0011
+2024-12-03 10:02:04,112 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,112 - INFO - task UUID: 0021e256-8e13-42db-839d-e9155e8af82c...
+2024-12-03 10:02:04,114 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,114 - INFO - number of orbitals:  31
+2024-12-03 10:02:04,114 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,114 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,114 - INFO - moving on ...
+2024-12-03 10:02:04,114 - INFO - parsing ../problem_instances/problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json
+2024-12-03 10:02:04,114 - INFO - problem_instance UUID: 3301a356-21a9-472b-8021-f02f4d2c9eec
+2024-12-03 10:02:04,114 - INFO - problem_instance short name: li2_0
+2024-12-03 10:02:04,114 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,114 - INFO - task UUID: e7d3b8bd-ff6c-44f6-8a9e-b9b75396cee0...
+2024-12-03 10:02:04,116 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,116 - INFO - number of orbitals:  28
+2024-12-03 10:02:04,116 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,116 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,116 - INFO - moving on ...
+2024-12-03 10:02:04,116 - INFO - task UUID: aaa24a30-ade6-44a6-b6aa-51bf54c31eef...
+2024-12-03 10:02:04,117 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,117 - INFO - number of orbitals:  110
+2024-12-03 10:02:04,117 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,117 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,117 - INFO - moving on ...
+2024-12-03 10:02:04,118 - INFO - task UUID: 410cd417-988a-4f7f-99ad-93dda7eacdcb...
+2024-12-03 10:02:04,119 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,119 - INFO - number of orbitals:  60
+2024-12-03 10:02:04,119 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,119 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,119 - INFO - moving on ...
+2024-12-03 10:02:04,119 - INFO - parsing ../problem_instances/problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json
+2024-12-03 10:02:04,119 - INFO - problem_instance UUID: d712afaf-6ec4-42d9-b5fd-1edee3ec1046
+2024-12-03 10:02:04,119 - INFO - problem_instance short name: O_1
+2024-12-03 10:02:04,119 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,119 - INFO - task UUID: 752966e5-7de7-4506-82ae-6b22cd54b1c1...
+2024-12-03 10:02:04,120 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,120 - INFO - number of orbitals:  22
+2024-12-03 10:02:04,120 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,120 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,120 - INFO - moving on ...
+2024-12-03 10:02:04,121 - INFO - task UUID: 64122cc6-e1bb-4c11-8d00-2189d27194f1...
+2024-12-03 10:02:04,122 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,122 - INFO - number of orbitals:  79
+2024-12-03 10:02:04,122 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,122 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,122 - INFO - moving on ...
+2024-12-03 10:02:04,122 - INFO - task UUID: f9bdbb3b-91b6-43f3-93ca-bef1e10d3835...
+2024-12-03 10:02:04,123 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,123 - INFO - number of orbitals:  45
+2024-12-03 10:02:04,123 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,123 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,123 - INFO - moving on ...
+2024-12-03 10:02:04,123 - INFO - parsing ../problem_instances/problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json
+2024-12-03 10:02:04,123 - INFO - problem_instance UUID: d5c7ab73-dfc1-499e-9027-601476004107
+2024-12-03 10:02:04,123 - INFO - problem_instance short name: Cu_1
+2024-12-03 10:02:04,123 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,123 - INFO - task UUID: 5f5fee92-5821-4d38-a54a-d204660f205f...
+2024-12-03 10:02:04,124 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,125 - INFO - number of orbitals:  54
+2024-12-03 10:02:04,125 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,125 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,125 - INFO - moving on ...
+2024-12-03 10:02:04,125 - INFO - task UUID: 1c7f5399-8982-4daf-81a5-7cef4e4588cc...
+2024-12-03 10:02:04,126 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,126 - INFO - number of orbitals:  88
+2024-12-03 10:02:04,126 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,126 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,126 - INFO - moving on ...
+2024-12-03 10:02:04,126 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
+2024-12-03 10:02:04,126 - INFO - problem_instance UUID: a37c86c0-1937-4f05-83ab-08a5fd104b7e
+2024-12-03 10:02:04,126 - INFO - problem_instance short name: planted_solution_0003
+2024-12-03 10:02:04,126 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,126 - INFO - task UUID: 472bbfb1-c081-4df6-b966-32ce1194ab8c...
+2024-12-03 10:02:04,127 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,128 - INFO - number of orbitals:  31
+2024-12-03 10:02:04,128 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,128 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,128 - INFO - moving on ...
+2024-12-03 10:02:04,128 - INFO - parsing ../problem_instances/problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json
+2024-12-03 10:02:04,128 - INFO - problem_instance UUID: 55d0ed82-0560-4448-8459-c2ba00654d9d
+2024-12-03 10:02:04,128 - INFO - problem_instance short name: FeO_0
+2024-12-03 10:02:04,128 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,128 - INFO - task UUID: b8344eb5-f574-4198-b917-8312240ba288...
+2024-12-03 10:02:04,129 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,129 - INFO - number of orbitals:  76
+2024-12-03 10:02:04,129 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,129 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,130 - INFO - moving on ...
+2024-12-03 10:02:04,130 - INFO - parsing ../problem_instances/problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json
+2024-12-03 10:02:04,130 - INFO - problem_instance UUID: 25fd617b-8e7f-4422-9e97-cc3f6b0d3876
+2024-12-03 10:02:04,130 - INFO - problem_instance short name: h2_c_o_0
+2024-12-03 10:02:04,130 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,130 - INFO - task UUID: d58cb72b-e144-4164-aec0-309aaef6394c...
+2024-12-03 10:02:04,131 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,131 - INFO - number of orbitals:  38
+2024-12-03 10:02:04,131 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,131 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,131 - INFO - moving on ...
+2024-12-03 10:02:04,131 - INFO - task UUID: ed09e1bf-40f3-4bf0-b9c7-7bb1990c5cae...
+2024-12-03 10:02:04,132 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,132 - INFO - number of orbitals:  88
+2024-12-03 10:02:04,132 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,132 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,133 - INFO - moving on ...
+2024-12-03 10:02:04,133 - INFO - parsing ../problem_instances/problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json
+2024-12-03 10:02:04,133 - INFO - problem_instance UUID: 8846a90e-96cb-4bc3-ad06-5388212f728e
+2024-12-03 10:02:04,133 - INFO - problem_instance short name: h_c_n_0
+2024-12-03 10:02:04,133 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,133 - INFO - task UUID: 94db0c2c-89f6-4c3d-b886-a3a6a2bdad1d...
+2024-12-03 10:02:04,134 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,134 - INFO - number of orbitals:  33
+2024-12-03 10:02:04,134 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,134 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,134 - INFO - moving on ...
+2024-12-03 10:02:04,134 - INFO - task UUID: c5ef4702-fc8d-4168-b594-8d5872fdb523...
+2024-12-03 10:02:04,135 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,135 - INFO - number of orbitals:  74
+2024-12-03 10:02:04,136 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,136 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,136 - INFO - moving on ...
+2024-12-03 10:02:04,136 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
+2024-12-03 10:02:04,136 - INFO - problem_instance UUID: 00043d56-ed63-4266-907c-99c95c51b9db
+2024-12-03 10:02:04,136 - INFO - problem_instance short name: planted_solution_0002
+2024-12-03 10:02:04,136 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,136 - INFO - task UUID: 0deae366-42de-4081-914d-db85c6b47168...
+2024-12-03 10:02:04,137 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,137 - INFO - number of orbitals:  69
+2024-12-03 10:02:04,137 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,137 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,137 - INFO - moving on ...
+2024-12-03 10:02:04,137 - INFO - parsing ../problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json
+2024-12-03 10:02:04,138 - INFO - problem_instance UUID: edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76
+2024-12-03 10:02:04,138 - INFO - problem_instance short name: na2_0
+2024-12-03 10:02:04,138 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,138 - INFO - task UUID: 4fb7e994-8e7a-4acd-86d4-bb52db824cfc...
+2024-12-03 10:02:04,139 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,139 - INFO - number of orbitals:  36
+2024-12-03 10:02:04,139 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,139 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,139 - INFO - moving on ...
+2024-12-03 10:02:04,139 - INFO - task UUID: f96de7fe-5c88-4083-8c48-72bc094cccfd...
+2024-12-03 10:02:04,140 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,140 - INFO - number of orbitals:  118
+2024-12-03 10:02:04,141 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,141 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,141 - INFO - moving on ...
+2024-12-03 10:02:04,141 - INFO - task UUID: 620e9ff4-07bf-4767-9237-d39aa659b8e5...
+2024-12-03 10:02:04,142 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,142 - INFO - number of orbitals:  68
+2024-12-03 10:02:04,142 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,142 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,142 - INFO - moving on ...
+2024-12-03 10:02:04,142 - INFO - parsing ../problem_instances/problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json
+2024-12-03 10:02:04,142 - INFO - problem_instance UUID: 05abb33d-ecea-406f-8832-31a814b26dfd
+2024-12-03 10:02:04,142 - INFO - problem_instance short name: Fe_0
+2024-12-03 10:02:04,142 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,142 - INFO - task UUID: 5b8f4746-a08b-4ec5-92e2-ce55cc2fdb75...
+2024-12-03 10:02:04,143 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,143 - INFO - number of orbitals:  54
+2024-12-03 10:02:04,143 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,144 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,144 - INFO - moving on ...
+2024-12-03 10:02:04,144 - INFO - task UUID: c63f5f9b-ee73-4887-949b-dd1e74c31874...
+2024-12-03 10:02:04,145 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,145 - INFO - number of orbitals:  88
+2024-12-03 10:02:04,145 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,145 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,145 - INFO - moving on ...
+2024-12-03 10:02:04,145 - INFO - parsing ../problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json
+2024-12-03 10:02:04,145 - INFO - problem_instance UUID: e2212cdf-adef-454a-b218-05041d723c55
+2024-12-03 10:02:04,145 - INFO - problem_instance short name: MnO_0
+2024-12-03 10:02:04,145 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,145 - INFO - task UUID: f0ee8150-86e2-4f9e-ae35-95af38f3c69e...
+2024-12-03 10:02:04,146 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,146 - INFO - number of orbitals:  76
+2024-12-03 10:02:04,146 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,146 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,146 - INFO - moving on ...
+2024-12-03 10:02:04,146 - INFO - parsing ../problem_instances/problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json
+2024-12-03 10:02:04,147 - INFO - problem_instance UUID: e3e78b41-577d-4536-a63f-7e968eeb6493
+2024-12-03 10:02:04,147 - INFO - problem_instance short name: f2_0
+2024-12-03 10:02:04,147 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,147 - INFO - task UUID: 94fc2317-29af-43a1-aaec-dade9850ca27...
+2024-12-03 10:02:04,148 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,148 - INFO - number of orbitals:  28
+2024-12-03 10:02:04,148 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,148 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,148 - INFO - moving on ...
+2024-12-03 10:02:04,148 - INFO - task UUID: fa8e83f2-cec5-4609-9b77-d713608a6b53...
+2024-12-03 10:02:04,149 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,149 - INFO - number of orbitals:  110
+2024-12-03 10:02:04,149 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,149 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,149 - INFO - moving on ...
+2024-12-03 10:02:04,149 - INFO - task UUID: 3fb371ad-c738-40ae-b9ae-80e5bce8f2ac...
+2024-12-03 10:02:04,150 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,151 - INFO - number of orbitals:  60
+2024-12-03 10:02:04,151 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,151 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,151 - INFO - moving on ...
+2024-12-03 10:02:04,151 - INFO - parsing ../problem_instances/problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json
+2024-12-03 10:02:04,151 - INFO - problem_instance UUID: 2140edd4-8eb3-4270-b753-278334998e3d
+2024-12-03 10:02:04,151 - INFO - problem_instance short name: CrO_0
+2024-12-03 10:02:04,151 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,151 - INFO - task UUID: e0101b06-dfd6-4caa-8580-a9815b225204...
+2024-12-03 10:02:04,152 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,152 - INFO - number of orbitals:  76
+2024-12-03 10:02:04,152 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,152 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,152 - INFO - moving on ...
+2024-12-03 10:02:04,152 - INFO - parsing ../problem_instances/problem_instance.ozone.9560107e-f1ad-4480-aa51-ef03edda6e19.json
+2024-12-03 10:02:04,153 - INFO - problem_instance UUID: 9560107e-f1ad-4480-aa51-ef03edda6e19
+2024-12-03 10:02:04,153 - INFO - problem_instance short name: ozone
+2024-12-03 10:02:04,153 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,153 - INFO - task UUID: 881f5275-83eb-470c-80fe-eebb7ced30e9...
+2024-12-03 10:02:04,153 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,153 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,153 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,154 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,155 - INFO - number of orbitals:  42
+2024-12-03 10:02:04,155 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,155 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,155 - INFO - moving on ...
+2024-12-03 10:02:04,155 - INFO - task UUID: e0de65ed-e45e-46e0-a57b-c6ad4efbdafe...
+2024-12-03 10:02:04,155 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,155 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,155 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,156 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,157 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,157 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,157 - INFO - supporting data file UUID: 598f7475-c056-4a46-8d20-5159c73e5d02.
+2024-12-03 10:02:04,157 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz.
+2024-12-03 10:02:04,157 - INFO - assuming FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz is an FCIDUMP file.
+2024-12-03 10:02:04,163 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,164 - INFO - instance_data_object_uuid 598f7475-c056-4a46-8d20-5159c73e5d02 is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,164 - INFO - task UUID: 6918e02b-1e04-40bf-a800-1c9ed100d261...
+2024-12-03 10:02:04,164 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,164 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,164 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,165 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,166 - INFO - number of orbitals:  90
+2024-12-03 10:02:04,166 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,166 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,166 - INFO - moving on ...
+2024-12-03 10:02:04,166 - INFO - task UUID: a2ad41b8-37bb-44e1-be3e-df1052952e9c...
+2024-12-03 10:02:04,166 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,166 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,166 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,167 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,168 - INFO - number of orbitals:  42
+2024-12-03 10:02:04,168 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,168 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,168 - INFO - moving on ...
+2024-12-03 10:02:04,168 - INFO - task UUID: b4968ccd-6711-4173-8f80-f16094b3e0cd...
+2024-12-03 10:02:04,168 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,168 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,168 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,170 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,170 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,170 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,170 - INFO - supporting data file UUID: 93698b08-3188-4961-b551-50ac2c1e62b3.
+2024-12-03 10:02:04,170 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz.
+2024-12-03 10:02:04,170 - INFO - assuming FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz is an FCIDUMP file.
+2024-12-03 10:02:04,176 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,177 - INFO - instance_data_object_uuid 93698b08-3188-4961-b551-50ac2c1e62b3 is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,177 - INFO - task UUID: ee2925f1-a302-4c21-b33c-5cb30b10270f...
+2024-12-03 10:02:04,177 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,177 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,177 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,178 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,179 - INFO - number of orbitals:  90
+2024-12-03 10:02:04,179 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,179 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,179 - INFO - moving on ...
+2024-12-03 10:02:04,179 - INFO - parsing ../problem_instances/problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json
+2024-12-03 10:02:04,179 - INFO - problem_instance UUID: 02a8c4e9-9d15-4742-b4cc-7f47f69da0e5
+2024-12-03 10:02:04,179 - INFO - problem_instance short name: Cr_1
+2024-12-03 10:02:04,179 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,179 - INFO - task UUID: b24b71b9-971a-4aca-9fc0-7198d16ca9ed...
+2024-12-03 10:02:04,180 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,180 - INFO - number of orbitals:  54
+2024-12-03 10:02:04,181 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,181 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,181 - INFO - moving on ...
+2024-12-03 10:02:04,181 - INFO - task UUID: e604a906-55fa-4b3f-bf17-c24a30312b84...
+2024-12-03 10:02:04,182 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,182 - INFO - number of orbitals:  135
+2024-12-03 10:02:04,182 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,182 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,182 - INFO - moving on ...
+2024-12-03 10:02:04,182 - INFO - task UUID: f4b120e9-acd0-4c7c-89e2-cc082f52f5cf...
+2024-12-03 10:02:04,183 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,183 - INFO - number of orbitals:  88
+2024-12-03 10:02:04,183 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,183 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,183 - INFO - moving on ...
+2024-12-03 10:02:04,183 - INFO - parsing ../problem_instances/problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json
+2024-12-03 10:02:04,183 - INFO - problem_instance UUID: 1c3155e0-3679-4eff-bed0-57a1082672c3
+2024-12-03 10:02:04,184 - INFO - problem_instance short name: c_o_0
+2024-12-03 10:02:04,184 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,184 - INFO - task UUID: 02588640-a5ae-48e6-b28b-f6759886ab70...
+2024-12-03 10:02:04,185 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,185 - INFO - number of orbitals:  28
+2024-12-03 10:02:04,185 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,185 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,185 - INFO - moving on ...
+2024-12-03 10:02:04,185 - INFO - task UUID: 7ea61c79-c0e5-453b-8fd0-b176cb8821a7...
+2024-12-03 10:02:04,186 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,186 - INFO - number of orbitals:  110
+2024-12-03 10:02:04,186 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,186 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,186 - INFO - moving on ...
+2024-12-03 10:02:04,186 - INFO - task UUID: a92f6594-5ccc-4385-9cb5-8c21b4407dcf...
+2024-12-03 10:02:04,187 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,187 - INFO - number of orbitals:  60
+2024-12-03 10:02:04,187 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,187 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,188 - INFO - moving on ...
+2024-12-03 10:02:04,188 - INFO - parsing ../problem_instances/problem_instance.cr_dimer.8ed1a800-a4c6-4bff-a6de-cb220554c42f.json
+2024-12-03 10:02:04,188 - INFO - problem_instance UUID: 8ed1a800-a4c6-4bff-a6de-cb220554c42f
+2024-12-03 10:02:04,188 - INFO - problem_instance short name: cr_dimer
+2024-12-03 10:02:04,188 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,188 - INFO - task UUID: 9030e9c9-0323-413c-a98e-aba16b180ba7...
+2024-12-03 10:02:04,188 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,188 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,188 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,189 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,190 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,190 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,190 - INFO - supporting data file UUID: 3092dd74-660d-4c7a-9d43-16d1436e084b.
+2024-12-03 10:02:04,190 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz.
+2024-12-03 10:02:04,190 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz is an FCIDUMP file.
+2024-12-03 10:02:04,195 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,196 - INFO - instance_data_object_uuid 3092dd74-660d-4c7a-9d43-16d1436e084b is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,196 - INFO - task UUID: c7c653b0-4440-4a36-a66b-8b81a9a351c7...
+2024-12-03 10:02:04,196 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,196 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,196 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,197 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,198 - INFO - number of orbitals:  26
+2024-12-03 10:02:04,198 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,198 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,198 - INFO - moving on ...
+2024-12-03 10:02:04,198 - INFO - task UUID: 82f35801-6276-4090-a9aa-b821d94708d4...
+2024-12-03 10:02:04,198 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,198 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,198 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,199 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,200 - INFO - number of orbitals:  68
+2024-12-03 10:02:04,200 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,200 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,200 - INFO - moving on ...
+2024-12-03 10:02:04,200 - INFO - task UUID: 362386c9-f0c2-483e-a64d-52208ab9bbc1...
+2024-12-03 10:02:04,200 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,200 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,200 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,201 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,202 - INFO - number of orbitals:  76
+2024-12-03 10:02:04,202 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,202 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,202 - INFO - moving on ...
+2024-12-03 10:02:04,202 - INFO - task UUID: 61ad4cfe-b057-4dd8-bd06-ed56347745c1...
+2024-12-03 10:02:04,202 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,202 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,202 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,203 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,204 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,204 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,204 - INFO - supporting data file UUID: cdf017c4-7c30-4274-9567-f5e55a6ba857.
+2024-12-03 10:02:04,204 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz.
+2024-12-03 10:02:04,204 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz is an FCIDUMP file.
+2024-12-03 10:02:04,210 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,210 - INFO - instance_data_object_uuid cdf017c4-7c30-4274-9567-f5e55a6ba857 is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,210 - INFO - task UUID: fc25a232-d249-4e1c-a9ec-360cab33f779...
+2024-12-03 10:02:04,210 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,210 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,210 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,211 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,212 - INFO - number of orbitals:  26
+2024-12-03 10:02:04,212 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,212 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,212 - INFO - moving on ...
+2024-12-03 10:02:04,212 - INFO - task UUID: b99ec02f-b46a-43fe-8a87-1b3286e072d8...
+2024-12-03 10:02:04,212 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,212 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,212 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,213 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,214 - INFO - number of orbitals:  68
+2024-12-03 10:02:04,214 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,214 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,214 - INFO - moving on ...
+2024-12-03 10:02:04,214 - INFO - task UUID: 8874bf11-f594-41df-b8a0-d2a7441904a1...
+2024-12-03 10:02:04,214 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,214 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,214 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,215 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,216 - INFO - number of orbitals:  76
+2024-12-03 10:02:04,216 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,216 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,216 - INFO - moving on ...
+2024-12-03 10:02:04,216 - INFO - task UUID: 202e6184-1e7d-4c02-a82a-f588b6abf809...
+2024-12-03 10:02:04,216 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,216 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,216 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,217 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,218 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,218 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,218 - INFO - supporting data file UUID: 67acc90d-1a9e-49a7-98a1-8ca643dca272.
+2024-12-03 10:02:04,218 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz.
+2024-12-03 10:02:04,218 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz is an FCIDUMP file.
+2024-12-03 10:02:04,224 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,224 - INFO - instance_data_object_uuid 67acc90d-1a9e-49a7-98a1-8ca643dca272 is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,224 - INFO - task UUID: 7c8f0a36-cda5-4b33-bb46-4e58a15b37a1...
+2024-12-03 10:02:04,224 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,224 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,224 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,226 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,226 - INFO - number of orbitals:  26
+2024-12-03 10:02:04,226 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,226 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,226 - INFO - moving on ...
+2024-12-03 10:02:04,226 - INFO - task UUID: cbab5937-5e2f-4f3f-819e-ede8b66d7238...
+2024-12-03 10:02:04,227 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,227 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,227 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,228 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,229 - INFO - number of orbitals:  68
+2024-12-03 10:02:04,229 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,229 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,229 - INFO - moving on ...
+2024-12-03 10:02:04,229 - INFO - task UUID: c28e09e1-5983-42f7-9ecb-b271438ebcc8...
+2024-12-03 10:02:04,229 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,229 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,229 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,230 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,231 - INFO - number of orbitals:  76
+2024-12-03 10:02:04,231 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,231 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,231 - INFO - moving on ...
+2024-12-03 10:02:04,231 - INFO - parsing ../problem_instances/problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
+2024-12-03 10:02:04,231 - INFO - problem_instance UUID: 664ec8e4-09d5-41cc-6266-ddb26219366f
+2024-12-03 10:02:04,232 - INFO - problem_instance short name: mo_n2
+2024-12-03 10:02:04,232 - INFO - contains 4 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,232 - INFO - task UUID: 00ba4917-d66a-4335-819f-43390dfc9929...
+2024-12-03 10:02:04,232 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,232 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,232 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,233 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,234 - INFO - number of orbitals:  31
+2024-12-03 10:02:04,234 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,234 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,234 - INFO - moving on ...
+2024-12-03 10:02:04,234 - INFO - task UUID: b9cc699a-80f8-4280-9731-23dee4d5a6a5...
+2024-12-03 10:02:04,234 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,234 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,234 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,235 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,236 - INFO - number of orbitals:  46
+2024-12-03 10:02:04,236 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,236 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,236 - INFO - moving on ...
+2024-12-03 10:02:04,236 - INFO - task UUID: dfd78a05-437d-4667-88d7-7e2a3384b816...
+2024-12-03 10:02:04,236 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,236 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,236 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,237 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,238 - INFO - number of orbitals:  46
+2024-12-03 10:02:04,238 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,238 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,238 - INFO - moving on ...
+2024-12-03 10:02:04,238 - INFO - task UUID: 35c1aee4-4ef3-4e18-bc2a-377cf45e8fa1...
+2024-12-03 10:02:04,238 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,238 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,238 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,239 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,240 - INFO - number of orbitals:  30
+2024-12-03 10:02:04,240 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,240 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,240 - INFO - moving on ...
+2024-12-03 10:02:04,240 - INFO - parsing ../problem_instances/problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json
+2024-12-03 10:02:04,240 - INFO - problem_instance UUID: 9b8083ab-ea59-47db-894c-95a0d2ba3cb6
+2024-12-03 10:02:04,240 - INFO - problem_instance short name: h2_o_0
+2024-12-03 10:02:04,240 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,240 - INFO - task UUID: 80d75334-b878-41ec-99a8-b21277f3df60...
+2024-12-03 10:02:04,241 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,242 - INFO - number of orbitals:  24
+2024-12-03 10:02:04,242 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,242 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,242 - INFO - moving on ...
+2024-12-03 10:02:04,242 - INFO - task UUID: 5e576716-0df8-4712-8f03-ea1ac3808e35...
+2024-12-03 10:02:04,243 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,243 - INFO - number of orbitals:  115
+2024-12-03 10:02:04,243 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,243 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,243 - INFO - moving on ...
+2024-12-03 10:02:04,243 - INFO - task UUID: 4e395cc5-b5d2-4b82-95a2-1276262386c8...
+2024-12-03 10:02:04,244 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,244 - INFO - number of orbitals:  58
+2024-12-03 10:02:04,245 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,245 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,245 - INFO - moving on ...
+2024-12-03 10:02:04,245 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
+2024-12-03 10:02:04,245 - INFO - problem_instance UUID: e0adafc5-789e-43e6-8f9e-e718da28de3a
+2024-12-03 10:02:04,245 - INFO - problem_instance short name: planted_solution_0004
+2024-12-03 10:02:04,245 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,245 - INFO - task UUID: c9809448-2f3d-40d4-858d-6288a4703af4...
+2024-12-03 10:02:04,246 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,246 - INFO - number of orbitals:  70
+2024-12-03 10:02:04,246 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,246 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,246 - INFO - moving on ...
+2024-12-03 10:02:04,246 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
+2024-12-03 10:02:04,246 - INFO - problem_instance UUID: 3d3b9e8a-7842-4ca1-bd82-eddb9804972d
+2024-12-03 10:02:04,246 - INFO - problem_instance short name: planted_solution_0001
+2024-12-03 10:02:04,246 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,247 - INFO - task UUID: be3812d3-5975-4736-8a23-96d64e50e66a...
+2024-12-03 10:02:04,248 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,248 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,248 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,248 - INFO - supporting data file UUID: 3add17d8-cb86-4ae5-8474-96d272269d80.
+2024-12-03 10:02:04,248 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz.
+2024-12-03 10:02:04,248 - INFO - assuming fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz is an FCIDUMP file.
+2024-12-03 10:02:04,253 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,254 - INFO - instance_data_object_uuid 3add17d8-cb86-4ae5-8474-96d272269d80 is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,254 - INFO - parsing ../problem_instances/problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json
+2024-12-03 10:02:04,254 - INFO - problem_instance UUID: e48e7467-1fcd-478b-a599-f4ce881c57b9
+2024-12-03 10:02:04,254 - INFO - problem_instance short name: li_f_0
+2024-12-03 10:02:04,254 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,254 - INFO - task UUID: 80043b93-039c-4d5a-abcb-84b8f25f7abb...
+2024-12-03 10:02:04,256 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,256 - INFO - number of orbitals:  28
+2024-12-03 10:02:04,256 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,256 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,256 - INFO - moving on ...
+2024-12-03 10:02:04,256 - INFO - task UUID: 0485949f-722c-49ee-a748-eec54801f021...
+2024-12-03 10:02:04,257 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,258 - INFO - number of orbitals:  110
+2024-12-03 10:02:04,258 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,258 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,258 - INFO - moving on ...
+2024-12-03 10:02:04,258 - INFO - task UUID: b80345ff-5df9-4fb3-86ab-0a25188b296d...
+2024-12-03 10:02:04,259 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,259 - INFO - number of orbitals:  60
+2024-12-03 10:02:04,259 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,259 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,259 - INFO - moving on ...
+2024-12-03 10:02:04,259 - INFO - parsing ../problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json
+2024-12-03 10:02:04,260 - INFO - problem_instance UUID: 674b572a-3d6d-4418-8cc2-4755d90367ee
+2024-12-03 10:02:04,260 - INFO - problem_instance short name: h3_c_s_h_0
+2024-12-03 10:02:04,260 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,260 - INFO - task UUID: ff159145-fd97-486b-bf16-fc766b362ea3...
+2024-12-03 10:02:04,261 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,261 - INFO - number of orbitals:  52
+2024-12-03 10:02:04,261 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,261 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,261 - INFO - moving on ...
+2024-12-03 10:02:04,261 - INFO - parsing ../problem_instances/problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json
+2024-12-03 10:02:04,261 - INFO - problem_instance UUID: 892e3341-7186-44c6-9a1a-20f270ddc8b8
+2024-12-03 10:02:04,261 - INFO - problem_instance short name: h_f_0
+2024-12-03 10:02:04,261 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,261 - INFO - task UUID: b59bd259-4941-4cec-bca5-e2795c35d8e0...
+2024-12-03 10:02:04,263 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,263 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,263 - INFO - number of supporting files: 2
+2024-12-03 10:02:04,263 - INFO - supporting data file UUID: b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.
+2024-12-03 10:02:04,263 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz.
+2024-12-03 10:02:04,263 - INFO - assuming fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz is an FCIDUMP file.
+2024-12-03 10:02:04,269 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,269 - INFO - instance_data_object_uuid b93a2eeb-79c3-4f98-8919-f5e0aaedcea7 is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,269 - INFO - supporting data file UUID: 3bb657ac-2131-4ee7-9859-9e4ff876245a.
+2024-12-03 10:02:04,270 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk.
+2024-12-03 10:02:04,270 - INFO - assuming h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:04,270 - INFO - task UUID: 9e3c577f-a25d-42f5-a809-61dfb63a52de...
+2024-12-03 10:02:04,271 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,271 - INFO - number of orbitals:  85
+2024-12-03 10:02:04,271 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,271 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,271 - INFO - moving on ...
+2024-12-03 10:02:04,271 - INFO - task UUID: daa86ad6-bda9-4d47-a50d-4ec34801bd82...
+2024-12-03 10:02:04,272 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,273 - INFO - number of orbitals:  44
+2024-12-03 10:02:04,273 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,273 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,273 - INFO - moving on ...
+2024-12-03 10:02:04,273 - INFO - parsing ../problem_instances/problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json
+2024-12-03 10:02:04,273 - INFO - problem_instance UUID: e0f6ed02-6502-454b-bf2c-e7994e0510f4
+2024-12-03 10:02:04,273 - INFO - problem_instance short name: c_h4_0
+2024-12-03 10:02:04,273 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,273 - INFO - task UUID: 443371ce-c80d-450d-b281-ac1c4d5ecc4d...
+2024-12-03 10:02:04,274 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,274 - INFO - number of orbitals:  34
+2024-12-03 10:02:04,274 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,274 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,274 - INFO - moving on ...
+2024-12-03 10:02:04,275 - INFO - task UUID: f936469c-1d1e-4295-a006-84a778c1714c...
+2024-12-03 10:02:04,276 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,276 - INFO - number of orbitals:  86
+2024-12-03 10:02:04,276 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,276 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,276 - INFO - moving on ...
+2024-12-03 10:02:04,276 - INFO - parsing ../problem_instances/problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
+2024-12-03 10:02:04,276 - INFO - problem_instance UUID: cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8
+2024-12-03 10:02:04,277 - INFO - problem_instance short name: mn_mono
+2024-12-03 10:02:04,277 - INFO - contains 8 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,277 - INFO - task UUID: de3ea361-c2d3-4ab6-add4-ccd43cea6aa8...
+2024-12-03 10:02:04,277 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,277 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,277 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,278 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,279 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,279 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,279 - INFO - supporting data file UUID: 68af0b80-3d27-4aba-84f9-bcdd30a9255b.
+2024-12-03 10:02:04,279 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz.
+2024-12-03 10:02:04,279 - INFO - assuming fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz is an FCIDUMP file.
+2024-12-03 10:02:04,285 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,286 - INFO - instance_data_object_uuid 68af0b80-3d27-4aba-84f9-bcdd30a9255b is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,286 - INFO - task UUID: 6c39d3a7-c71a-4049-a8c7-3a3a4b61d8da...
+2024-12-03 10:02:04,286 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,286 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,286 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,287 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,288 - INFO - number of orbitals:  30
+2024-12-03 10:02:04,288 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,288 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,288 - INFO - moving on ...
+2024-12-03 10:02:04,288 - INFO - task UUID: 1ade03f3-06b1-4e95-b271-fea5a6343829...
+2024-12-03 10:02:04,288 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,288 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,288 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,290 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,290 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,290 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,291 - INFO - supporting data file UUID: f738fcd6-7ddc-4d70-8ff9-4019e3718b04.
+2024-12-03 10:02:04,291 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz.
+2024-12-03 10:02:04,291 - INFO - assuming fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz is an FCIDUMP file.
+2024-12-03 10:02:04,297 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,297 - INFO - instance_data_object_uuid f738fcd6-7ddc-4d70-8ff9-4019e3718b04 is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,297 - INFO - task UUID: ff0da1e2-2c76-4589-aefa-c13bb1a1ef8f...
+2024-12-03 10:02:04,297 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,297 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,297 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,299 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,299 - INFO - number of orbitals:  31
+2024-12-03 10:02:04,299 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,299 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,300 - INFO - moving on ...
+2024-12-03 10:02:04,300 - INFO - task UUID: a9c90f98-6557-44d2-9ca0-0c9122f4080c...
+2024-12-03 10:02:04,300 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,300 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,300 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,301 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,301 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,302 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,302 - INFO - supporting data file UUID: 027490ba-34f9-4340-89ab-27fd110d2821.
+2024-12-03 10:02:04,302 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz.
+2024-12-03 10:02:04,302 - INFO - assuming fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz is an FCIDUMP file.
+2024-12-03 10:02:04,308 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,308 - INFO - instance_data_object_uuid 027490ba-34f9-4340-89ab-27fd110d2821 is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,308 - INFO - task UUID: a16168e2-98cd-430d-a180-84f64b4d5e75...
+2024-12-03 10:02:04,308 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,308 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,308 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,309 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,310 - INFO - number of orbitals:  31
+2024-12-03 10:02:04,310 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,310 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,310 - INFO - moving on ...
+2024-12-03 10:02:04,310 - INFO - task UUID: 590c2f0b-964b-4d09-96ad-101a9be59cab...
+2024-12-03 10:02:04,310 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,310 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,310 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,311 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,312 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,312 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,312 - INFO - supporting data file UUID: 72343006-774e-4192-b481-fa840ed25573.
+2024-12-03 10:02:04,312 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz.
+2024-12-03 10:02:04,312 - INFO - assuming fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz is an FCIDUMP file.
+2024-12-03 10:02:04,318 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,318 - INFO - instance_data_object_uuid 72343006-774e-4192-b481-fa840ed25573 is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,318 - INFO - task UUID: 6e617348-d0b3-4b6d-9923-ea54ba5cf751...
+2024-12-03 10:02:04,318 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,318 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,318 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,320 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,320 - INFO - number of orbitals:  31
+2024-12-03 10:02:04,321 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,321 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,321 - INFO - moving on ...
+2024-12-03 10:02:04,321 - INFO - parsing ../problem_instances/problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json
+2024-12-03 10:02:04,321 - INFO - problem_instance UUID: 0ca102a7-dad4-4d42-8c73-9acfa45378d7
+2024-12-03 10:02:04,321 - INFO - problem_instance short name: c2_h2_0
+2024-12-03 10:02:04,321 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,321 - INFO - task UUID: 2761e36e-f001-42af-8086-f507b5643ec8...
+2024-12-03 10:02:04,322 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,322 - INFO - number of orbitals:  38
+2024-12-03 10:02:04,322 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,322 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,322 - INFO - moving on ...
+2024-12-03 10:02:04,323 - INFO - task UUID: b1352b0c-aa96-4f58-a0e2-356d3c43c8a1...
+2024-12-03 10:02:04,324 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,324 - INFO - number of orbitals:  88
+2024-12-03 10:02:04,324 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,324 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,324 - INFO - moving on ...
+2024-12-03 10:02:04,324 - INFO - parsing ../problem_instances/problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json
+2024-12-03 10:02:04,324 - INFO - problem_instance UUID: 13c7144d-047e-4431-8d02-0b1d14c0526b
+2024-12-03 10:02:04,324 - INFO - problem_instance short name: si_h4_0
+2024-12-03 10:02:04,324 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,324 - INFO - task UUID: 2eaee11d-c1a0-4d2b-b29b-a38e658572f2...
+2024-12-03 10:02:04,325 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,326 - INFO - number of orbitals:  38
+2024-12-03 10:02:04,326 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,326 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,326 - INFO - moving on ...
+2024-12-03 10:02:04,326 - INFO - task UUID: 6ca72d49-425b-43f3-96e7-4067bacd0596...
+2024-12-03 10:02:04,327 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,327 - INFO - number of orbitals:  90
+2024-12-03 10:02:04,327 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,327 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,327 - INFO - moving on ...
+2024-12-03 10:02:04,327 - INFO - parsing ../problem_instances/problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json
+2024-12-03 10:02:04,327 - INFO - problem_instance UUID: 6d355019-13aa-41fc-a530-31d5f968ba22
+2024-12-03 10:02:04,327 - INFO - problem_instance short name: li_h_0
+2024-12-03 10:02:04,327 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,327 - INFO - task UUID: 92917287-d937-410c-bb70-c1f34224fab7...
+2024-12-03 10:02:04,329 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,329 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,329 - INFO - number of supporting files: 2
+2024-12-03 10:02:04,329 - INFO - supporting data file UUID: 9c6f0876-5690-4391-a98c-0347d111257e.
+2024-12-03 10:02:04,329 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz.
+2024-12-03 10:02:04,329 - INFO - assuming fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz is an FCIDUMP file.
+2024-12-03 10:02:04,335 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,335 - INFO - instance_data_object_uuid 9c6f0876-5690-4391-a98c-0347d111257e is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,335 - INFO - supporting data file UUID: 0be93350-ebd5-4fd0-bbbe-029a7cc7681b.
+2024-12-03 10:02:04,335 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk.
+2024-12-03 10:02:04,335 - INFO - assuming li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:04,335 - INFO - task UUID: 13b4bdcc-1cef-419a-92b1-156febff71d4...
+2024-12-03 10:02:04,337 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,337 - INFO - number of orbitals:  85
+2024-12-03 10:02:04,337 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,337 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,337 - INFO - moving on ...
+2024-12-03 10:02:04,337 - INFO - task UUID: d15db194-aa2d-4de9-8f86-fcffeb82f38b...
+2024-12-03 10:02:04,339 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,339 - INFO - number of orbitals:  44
+2024-12-03 10:02:04,339 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,339 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,339 - INFO - moving on ...
+2024-12-03 10:02:04,339 - INFO - parsing ../problem_instances/problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json
+2024-12-03 10:02:04,339 - INFO - problem_instance UUID: 2e61ba35-b6b0-42b5-b3e8-d25bd83145ba
+2024-12-03 10:02:04,339 - INFO - problem_instance short name: p2_0
+2024-12-03 10:02:04,339 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,339 - INFO - task UUID: 084acde0-d1c7-4721-aa45-acb4832e0998...
+2024-12-03 10:02:04,341 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,341 - INFO - number of orbitals:  36
+2024-12-03 10:02:04,341 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,341 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,341 - INFO - moving on ...
+2024-12-03 10:02:04,341 - INFO - task UUID: e61df0de-0a97-4204-9fb9-3995c30d7999...
+2024-12-03 10:02:04,342 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,342 - INFO - number of orbitals:  118
+2024-12-03 10:02:04,343 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,343 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,343 - INFO - moving on ...
+2024-12-03 10:02:04,343 - INFO - task UUID: 23a06c81-be81-4f88-98ab-9e7030c909ef...
+2024-12-03 10:02:04,344 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,344 - INFO - number of orbitals:  68
+2024-12-03 10:02:04,344 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,344 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,344 - INFO - moving on ...
+2024-12-03 10:02:04,344 - INFO - parsing ../problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json
+2024-12-03 10:02:04,344 - INFO - problem_instance UUID: 3f141f05-532b-478d-b38a-2ae07baadc88
+2024-12-03 10:02:04,344 - INFO - problem_instance short name: na_cl_0
+2024-12-03 10:02:04,345 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,345 - INFO - task UUID: da831b60-89ce-4c01-96f9-c9f8a4512aab...
+2024-12-03 10:02:04,346 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,346 - INFO - number of orbitals:  36
+2024-12-03 10:02:04,346 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,346 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,346 - INFO - moving on ...
+2024-12-03 10:02:04,346 - INFO - task UUID: a2f9649f-0f47-4a5d-a6a7-b0bebc848797...
+2024-12-03 10:02:04,347 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,348 - INFO - number of orbitals:  118
+2024-12-03 10:02:04,348 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,348 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,348 - INFO - moving on ...
+2024-12-03 10:02:04,348 - INFO - task UUID: 01ec60f7-d38a-4c33-a498-659a388e10ee...
+2024-12-03 10:02:04,349 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,349 - INFO - number of orbitals:  68
+2024-12-03 10:02:04,349 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-03 10:02:04,349 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,349 - INFO - moving on ...
+2024-12-03 10:02:04,349 - INFO - parsing ../problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-03 10:02:04,350 - INFO - problem_instance UUID: 7437abf0-1394-47ce-9218-d181f1732112
+2024-12-03 10:02:04,350 - INFO - problem_instance short name: ScO_0
+2024-12-03 10:02:04,350 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,350 - INFO - task UUID: 9fa4fc3a-b0b9-4eaa-99ee-0469ae5a511d...
+2024-12-03 10:02:04,351 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,351 - INFO - number of orbitals:  76
+2024-12-03 10:02:04,351 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,351 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,351 - INFO - moving on ...
+2024-12-03 10:02:04,351 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
+2024-12-03 10:02:04,352 - INFO - problem_instance UUID: 00043d56-ed63-4266-907c-99c95c51b9db
+2024-12-03 10:02:04,352 - INFO - problem_instance short name: planted_solution_0002
+2024-12-03 10:02:04,352 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,352 - INFO - task UUID: 0deae366-42de-4081-914d-db85c6b47168...
+2024-12-03 10:02:04,353 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,353 - INFO - number of orbitals:  69
+2024-12-03 10:02:04,353 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,353 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,353 - INFO - moving on ...
+2024-12-03 10:02:04,353 - INFO - parsing ../problem_instances/problem_instance.ozone.9560107e-f1ad-4480-aa51-ef03edda6e19.json
+2024-12-03 10:02:04,353 - INFO - problem_instance UUID: 9560107e-f1ad-4480-aa51-ef03edda6e19
+2024-12-03 10:02:04,353 - INFO - problem_instance short name: ozone
+2024-12-03 10:02:04,353 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,353 - INFO - task UUID: 881f5275-83eb-470c-80fe-eebb7ced30e9...
+2024-12-03 10:02:04,353 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,354 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,354 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,355 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,356 - INFO - number of orbitals:  42
+2024-12-03 10:02:04,356 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,356 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,356 - INFO - moving on ...
+2024-12-03 10:02:04,356 - INFO - task UUID: e0de65ed-e45e-46e0-a57b-c6ad4efbdafe...
+2024-12-03 10:02:04,356 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,356 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,356 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,358 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,358 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,358 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,358 - INFO - supporting data file UUID: 598f7475-c056-4a46-8d20-5159c73e5d02.
+2024-12-03 10:02:04,358 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz.
+2024-12-03 10:02:04,358 - INFO - assuming FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz is an FCIDUMP file.
+2024-12-03 10:02:04,365 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,365 - INFO - instance_data_object_uuid 598f7475-c056-4a46-8d20-5159c73e5d02 is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,365 - INFO - task UUID: 6918e02b-1e04-40bf-a800-1c9ed100d261...
+2024-12-03 10:02:04,365 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,365 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,365 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,366 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,367 - INFO - number of orbitals:  90
+2024-12-03 10:02:04,367 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,367 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,367 - INFO - moving on ...
+2024-12-03 10:02:04,367 - INFO - task UUID: a2ad41b8-37bb-44e1-be3e-df1052952e9c...
+2024-12-03 10:02:04,367 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,368 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,368 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,369 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,369 - INFO - number of orbitals:  42
+2024-12-03 10:02:04,369 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,369 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,370 - INFO - moving on ...
+2024-12-03 10:02:04,370 - INFO - task UUID: b4968ccd-6711-4173-8f80-f16094b3e0cd...
+2024-12-03 10:02:04,370 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,370 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,370 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,371 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,371 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,372 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,372 - INFO - supporting data file UUID: 93698b08-3188-4961-b551-50ac2c1e62b3.
+2024-12-03 10:02:04,372 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz.
+2024-12-03 10:02:04,372 - INFO - assuming FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz is an FCIDUMP file.
+2024-12-03 10:02:04,377 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,378 - INFO - instance_data_object_uuid 93698b08-3188-4961-b551-50ac2c1e62b3 is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,378 - INFO - task UUID: ee2925f1-a302-4c21-b33c-5cb30b10270f...
+2024-12-03 10:02:04,378 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,378 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,378 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,379 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,380 - INFO - number of orbitals:  90
+2024-12-03 10:02:04,380 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,380 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,380 - INFO - moving on ...
+2024-12-03 10:02:04,380 - INFO - parsing ../problem_instances/problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json
+2024-12-03 10:02:04,380 - INFO - problem_instance UUID: 5524b5e5-adba-4322-9808-69e75e4335b2
+2024-12-03 10:02:04,380 - INFO - problem_instance short name: h3_c_o_h_0
+2024-12-03 10:02:04,380 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,380 - INFO - task UUID: fc3586af-0290-4a4a-81e1-422a1d331a09...
+2024-12-03 10:02:04,381 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,382 - INFO - number of orbitals:  48
+2024-12-03 10:02:04,382 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,382 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,382 - INFO - moving on ...
+2024-12-03 10:02:04,382 - INFO - task UUID: 7ecc9a42-2b18-4179-81ec-583598fa579b...
+2024-12-03 10:02:04,383 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,383 - INFO - number of orbitals:  116
+2024-12-03 10:02:04,383 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,383 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,383 - INFO - moving on ...
+2024-12-03 10:02:04,383 - INFO - parsing ../problem_instances/problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
+2024-12-03 10:02:04,384 - INFO - problem_instance UUID: 8a3787cc-d3d0-42a8-d9a9-7de2aed45208
+2024-12-03 10:02:04,384 - INFO - problem_instance short name: mo_n2_pincer
+2024-12-03 10:02:04,384 - INFO - contains 16 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,384 - INFO - task UUID: aaae8d93-cb88-41ee-8f11-c70cc9b0d7fb...
+2024-12-03 10:02:04,384 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,384 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,384 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,385 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,386 - INFO - number of orbitals:  55
+2024-12-03 10:02:04,386 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,386 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,386 - INFO - moving on ...
+2024-12-03 10:02:04,386 - INFO - task UUID: 5547bb48-fac6-4426-91ad-c4853ce421aa...
+2024-12-03 10:02:04,386 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,386 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,386 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,387 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,388 - INFO - number of orbitals:  70
+2024-12-03 10:02:04,388 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,388 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,388 - INFO - moving on ...
+2024-12-03 10:02:04,388 - INFO - task UUID: db75bf65-181b-40c2-b978-26453437c2b0...
+2024-12-03 10:02:04,388 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,388 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,388 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,389 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,389 - INFO - number of orbitals:  55
+2024-12-03 10:02:04,390 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,390 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,390 - INFO - moving on ...
+2024-12-03 10:02:04,390 - INFO - task UUID: ab482d50-9a85-48d9-aa17-83dcbb38614b...
+2024-12-03 10:02:04,390 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,390 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,390 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,391 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,391 - INFO - number of orbitals:  69
+2024-12-03 10:02:04,392 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,392 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,392 - INFO - moving on ...
+2024-12-03 10:02:04,392 - INFO - task UUID: b628f4be-582f-4f23-96eb-c8b9e0005e4a...
+2024-12-03 10:02:04,392 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,392 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,392 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,393 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,393 - INFO - number of orbitals:  31
+2024-12-03 10:02:04,393 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,393 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,393 - INFO - moving on ...
+2024-12-03 10:02:04,394 - INFO - task UUID: c436c481-00d1-49ec-8d0e-0a5e83a8df19...
+2024-12-03 10:02:04,394 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,394 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,394 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,395 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,395 - INFO - number of orbitals:  45
+2024-12-03 10:02:04,395 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,395 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,395 - INFO - moving on ...
+2024-12-03 10:02:04,395 - INFO - task UUID: 349e9cbe-d675-411f-b6b8-be846c27902c...
+2024-12-03 10:02:04,396 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,396 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,396 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,397 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,397 - INFO - number of orbitals:  55
+2024-12-03 10:02:04,397 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,397 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,397 - INFO - moving on ...
+2024-12-03 10:02:04,397 - INFO - task UUID: 3eccbccf-e84a-44b9-b775-cef772cd84f0...
+2024-12-03 10:02:04,398 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,398 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,398 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,399 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,399 - INFO - number of orbitals:  69
+2024-12-03 10:02:04,399 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,399 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,399 - INFO - moving on ...
+2024-12-03 10:02:04,399 - INFO - task UUID: 4c240146-6b8b-4fa5-88e4-41cbd39c8ac3...
+2024-12-03 10:02:04,399 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,399 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,399 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,401 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,401 - INFO - number of orbitals:  31
+2024-12-03 10:02:04,401 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,401 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,401 - INFO - moving on ...
+2024-12-03 10:02:04,401 - INFO - task UUID: c582e543-075c-4fa1-b189-5e7455286d82...
+2024-12-03 10:02:04,401 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,401 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,401 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,402 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,403 - INFO - number of orbitals:  45
+2024-12-03 10:02:04,403 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,403 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,403 - INFO - moving on ...
+2024-12-03 10:02:04,403 - INFO - task UUID: 3fa3940d-8a68-44ae-9223-7346404651e6...
+2024-12-03 10:02:04,403 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,403 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,403 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,404 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,405 - INFO - number of orbitals:  31
+2024-12-03 10:02:04,405 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,405 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,405 - INFO - moving on ...
+2024-12-03 10:02:04,405 - INFO - task UUID: eadd62e9-ee3d-4193-94de-7735a529edce...
+2024-12-03 10:02:04,405 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,405 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,405 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,406 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,407 - INFO - number of orbitals:  45
+2024-12-03 10:02:04,407 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,407 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,407 - INFO - moving on ...
+2024-12-03 10:02:04,407 - INFO - task UUID: b900c4a3-fe87-4df7-96b7-2767ccdc1d56...
+2024-12-03 10:02:04,407 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,407 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,407 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,408 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,408 - INFO - number of orbitals:  31
+2024-12-03 10:02:04,408 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,409 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,409 - INFO - moving on ...
+2024-12-03 10:02:04,409 - INFO - task UUID: 7fc4c1d7-3469-40a3-9cd8-4354b6acf01d...
+2024-12-03 10:02:04,409 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,409 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,409 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,410 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,410 - INFO - number of orbitals:  45
+2024-12-03 10:02:04,410 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,410 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,410 - INFO - moving on ...
+2024-12-03 10:02:04,410 - INFO - task UUID: 09b81c3d-aee1-4bc3-98ce-a72da477b108...
+2024-12-03 10:02:04,410 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,411 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,411 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,412 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,412 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,412 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,412 - INFO - supporting data file UUID: e701d53e-63fe-47f1-b727-39457c9207e6.
+2024-12-03 10:02:04,412 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz.
+2024-12-03 10:02:04,412 - INFO - assuming fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz is an FCIDUMP file.
+2024-12-03 10:02:04,418 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,418 - INFO - instance_data_object_uuid e701d53e-63fe-47f1-b727-39457c9207e6 is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,419 - INFO - task UUID: 87d59f7c-e397-42dc-aa6e-00200d8697aa...
+2024-12-03 10:02:04,419 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,419 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,419 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,420 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,421 - INFO - number of orbitals:  39
+2024-12-03 10:02:04,421 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,421 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,421 - INFO - moving on ...
+2024-12-03 10:02:04,421 - INFO - parsing ../problem_instances/problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json
+2024-12-03 10:02:04,421 - INFO - problem_instance UUID: d712afaf-6ec4-42d9-b5fd-1edee3ec1046
+2024-12-03 10:02:04,421 - INFO - problem_instance short name: O_1
+2024-12-03 10:02:04,421 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,421 - INFO - task UUID: 752966e5-7de7-4506-82ae-6b22cd54b1c1...
+2024-12-03 10:02:04,422 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,422 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,422 - INFO - number of supporting files: 2
+2024-12-03 10:02:04,422 - INFO - supporting data file UUID: 0767fb16-25bd-4f1c-b134-6b536191b36e.
+2024-12-03 10:02:04,423 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz.
+2024-12-03 10:02:04,423 - INFO - assuming fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz is an FCIDUMP file.
+2024-12-03 10:02:04,429 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,429 - INFO - instance_data_object_uuid 0767fb16-25bd-4f1c-b134-6b536191b36e is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,429 - INFO - supporting data file UUID: db942588-339b-4fb6-a293-f853ebb812d7.
+2024-12-03 10:02:04,429 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk.
+2024-12-03 10:02:04,429 - INFO - assuming O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:04,429 - INFO - task UUID: 64122cc6-e1bb-4c11-8d00-2189d27194f1...
+2024-12-03 10:02:04,431 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,431 - INFO - number of orbitals:  79
+2024-12-03 10:02:04,431 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,431 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,431 - INFO - moving on ...
+2024-12-03 10:02:04,431 - INFO - task UUID: f9bdbb3b-91b6-43f3-93ca-bef1e10d3835...
+2024-12-03 10:02:04,432 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,432 - INFO - number of orbitals:  45
+2024-12-03 10:02:04,432 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,432 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,432 - INFO - moving on ...
+2024-12-03 10:02:04,432 - INFO - parsing ../problem_instances/problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
+2024-12-03 10:02:04,433 - INFO - problem_instance UUID: cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8
+2024-12-03 10:02:04,433 - INFO - problem_instance short name: mn_mono
+2024-12-03 10:02:04,433 - INFO - contains 8 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,433 - INFO - task UUID: de3ea361-c2d3-4ab6-add4-ccd43cea6aa8...
+2024-12-03 10:02:04,433 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,433 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,433 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,434 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,435 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,435 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,435 - INFO - supporting data file UUID: 68af0b80-3d27-4aba-84f9-bcdd30a9255b.
+2024-12-03 10:02:04,435 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz.
+2024-12-03 10:02:04,435 - INFO - assuming fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz is an FCIDUMP file.
+2024-12-03 10:02:04,440 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,441 - INFO - instance_data_object_uuid 68af0b80-3d27-4aba-84f9-bcdd30a9255b is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,441 - INFO - task UUID: 6c39d3a7-c71a-4049-a8c7-3a3a4b61d8da...
+2024-12-03 10:02:04,441 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,441 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,441 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,442 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,443 - INFO - number of orbitals:  30
+2024-12-03 10:02:04,443 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,443 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,443 - INFO - moving on ...
+2024-12-03 10:02:04,443 - INFO - task UUID: 1ade03f3-06b1-4e95-b271-fea5a6343829...
+2024-12-03 10:02:04,443 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,443 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,443 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,444 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,445 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,445 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,445 - INFO - supporting data file UUID: f738fcd6-7ddc-4d70-8ff9-4019e3718b04.
+2024-12-03 10:02:04,445 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz.
+2024-12-03 10:02:04,445 - INFO - assuming fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz is an FCIDUMP file.
+2024-12-03 10:02:04,451 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,451 - INFO - instance_data_object_uuid f738fcd6-7ddc-4d70-8ff9-4019e3718b04 is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,451 - INFO - task UUID: ff0da1e2-2c76-4589-aefa-c13bb1a1ef8f...
+2024-12-03 10:02:04,451 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,451 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,451 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,452 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,453 - INFO - number of orbitals:  31
+2024-12-03 10:02:04,453 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,453 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,453 - INFO - moving on ...
+2024-12-03 10:02:04,453 - INFO - task UUID: a9c90f98-6557-44d2-9ca0-0c9122f4080c...
+2024-12-03 10:02:04,453 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,453 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,453 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,454 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,455 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,455 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,455 - INFO - supporting data file UUID: 027490ba-34f9-4340-89ab-27fd110d2821.
+2024-12-03 10:02:04,455 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz.
+2024-12-03 10:02:04,455 - INFO - assuming fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz is an FCIDUMP file.
+2024-12-03 10:02:04,461 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,461 - INFO - instance_data_object_uuid 027490ba-34f9-4340-89ab-27fd110d2821 is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,461 - INFO - task UUID: a16168e2-98cd-430d-a180-84f64b4d5e75...
+2024-12-03 10:02:04,461 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,461 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,461 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,463 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,463 - INFO - number of orbitals:  31
+2024-12-03 10:02:04,463 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,464 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,464 - INFO - moving on ...
+2024-12-03 10:02:04,464 - INFO - task UUID: 590c2f0b-964b-4d09-96ad-101a9be59cab...
+2024-12-03 10:02:04,464 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,464 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,464 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,465 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,466 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,466 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,466 - INFO - supporting data file UUID: 72343006-774e-4192-b481-fa840ed25573.
+2024-12-03 10:02:04,466 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz.
+2024-12-03 10:02:04,466 - INFO - assuming fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz is an FCIDUMP file.
+2024-12-03 10:02:04,471 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,472 - INFO - instance_data_object_uuid 72343006-774e-4192-b481-fa840ed25573 is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,472 - INFO - task UUID: 6e617348-d0b3-4b6d-9923-ea54ba5cf751...
+2024-12-03 10:02:04,472 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,472 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,472 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,473 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,474 - INFO - number of orbitals:  31
+2024-12-03 10:02:04,474 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,474 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,474 - INFO - moving on ...
+2024-12-03 10:02:04,474 - INFO - parsing ../problem_instances/problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json
+2024-12-03 10:02:04,474 - INFO - problem_instance UUID: 9bd9cde6-6daa-441a-984e-ae1c1c051e91
+2024-12-03 10:02:04,474 - INFO - problem_instance short name: n2_0
+2024-12-03 10:02:04,474 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,474 - INFO - task UUID: b9c35349-927d-47d5-8e0c-e054bbf4e4e0...
+2024-12-03 10:02:04,476 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,476 - INFO - number of orbitals:  28
+2024-12-03 10:02:04,476 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,476 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,476 - INFO - moving on ...
+2024-12-03 10:02:04,476 - INFO - task UUID: 9eed79e4-b195-4474-b280-fe9166a7a241...
+2024-12-03 10:02:04,477 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,477 - INFO - number of orbitals:  110
+2024-12-03 10:02:04,477 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,477 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,477 - INFO - moving on ...
+2024-12-03 10:02:04,477 - INFO - task UUID: 666185aa-b65d-4f73-8846-ae9693388d9d...
+2024-12-03 10:02:04,479 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,479 - INFO - number of orbitals:  60
+2024-12-03 10:02:04,479 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,479 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,479 - INFO - moving on ...
+2024-12-03 10:02:04,479 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
+2024-12-03 10:02:04,479 - INFO - problem_instance UUID: bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8
+2024-12-03 10:02:04,479 - INFO - problem_instance short name: planted_solution_0010
+2024-12-03 10:02:04,479 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,479 - INFO - task UUID: 7cc1ed5c-0dcb-4315-9e51-2ae94b5cdd02...
+2024-12-03 10:02:04,480 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,481 - INFO - number of orbitals:  30
+2024-12-03 10:02:04,481 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,481 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,481 - INFO - moving on ...
+2024-12-03 10:02:04,481 - INFO - parsing ../problem_instances/problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json
+2024-12-03 10:02:04,481 - INFO - problem_instance UUID: 9b8083ab-ea59-47db-894c-95a0d2ba3cb6
+2024-12-03 10:02:04,481 - INFO - problem_instance short name: h2_o_0
+2024-12-03 10:02:04,481 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,481 - INFO - task UUID: 80d75334-b878-41ec-99a8-b21277f3df60...
+2024-12-03 10:02:04,482 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,483 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,483 - INFO - number of supporting files: 2
+2024-12-03 10:02:04,483 - INFO - supporting data file UUID: 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.
+2024-12-03 10:02:04,483 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz.
+2024-12-03 10:02:04,483 - INFO - assuming fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz is an FCIDUMP file.
+2024-12-03 10:02:04,491 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,491 - INFO - instance_data_object_uuid 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17 is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,492 - INFO - supporting data file UUID: 3a9877c5-bdd8-42e6-82de-5017afd0758b.
+2024-12-03 10:02:04,492 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk.
+2024-12-03 10:02:04,492 - INFO - assuming h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:04,492 - INFO - task UUID: 5e576716-0df8-4712-8f03-ea1ac3808e35...
+2024-12-03 10:02:04,493 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,494 - INFO - number of orbitals:  115
+2024-12-03 10:02:04,494 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,494 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,494 - INFO - moving on ...
+2024-12-03 10:02:04,494 - INFO - task UUID: 4e395cc5-b5d2-4b82-95a2-1276262386c8...
+2024-12-03 10:02:04,496 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,496 - INFO - number of orbitals:  58
+2024-12-03 10:02:04,496 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,496 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,496 - INFO - moving on ...
+2024-12-03 10:02:04,496 - INFO - parsing ../problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json
+2024-12-03 10:02:04,496 - INFO - problem_instance UUID: a0a07bfe-aac2-4d61-9425-009953899b3b
+2024-12-03 10:02:04,497 - INFO - problem_instance short name: si_h2_singlet_0
+2024-12-03 10:02:04,497 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,497 - INFO - task UUID: 240f7830-f4e1-4301-b0af-ab8936851796...
+2024-12-03 10:02:04,498 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,498 - INFO - number of orbitals:  28
+2024-12-03 10:02:04,499 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,499 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,499 - INFO - moving on ...
+2024-12-03 10:02:04,499 - INFO - task UUID: 50de76ad-110a-4c09-836a-64cc60c87f9a...
+2024-12-03 10:02:04,500 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,501 - INFO - number of orbitals:  119
+2024-12-03 10:02:04,501 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,501 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,501 - INFO - moving on ...
+2024-12-03 10:02:04,501 - INFO - task UUID: 5e1dcd34-1373-4f34-b9df-d738a8cf4db6...
+2024-12-03 10:02:04,502 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,502 - INFO - number of orbitals:  62
+2024-12-03 10:02:04,502 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,502 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,502 - INFO - moving on ...
+2024-12-03 10:02:04,502 - INFO - parsing ../problem_instances/problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json
+2024-12-03 10:02:04,502 - INFO - problem_instance UUID: e0f6ed02-6502-454b-bf2c-e7994e0510f4
+2024-12-03 10:02:04,502 - INFO - problem_instance short name: c_h4_0
+2024-12-03 10:02:04,503 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,503 - INFO - task UUID: 443371ce-c80d-450d-b281-ac1c4d5ecc4d...
+2024-12-03 10:02:04,504 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,504 - INFO - number of orbitals:  34
+2024-12-03 10:02:04,504 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,504 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,504 - INFO - moving on ...
+2024-12-03 10:02:04,504 - INFO - task UUID: f936469c-1d1e-4295-a006-84a778c1714c...
+2024-12-03 10:02:04,506 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,506 - INFO - number of orbitals:  86
+2024-12-03 10:02:04,506 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,506 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,506 - INFO - moving on ...
+2024-12-03 10:02:04,506 - INFO - parsing ../problem_instances/problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json
+2024-12-03 10:02:04,506 - INFO - problem_instance UUID: 127cfea5-8a7d-45a0-9012-949816a0b8d9
+2024-12-03 10:02:04,506 - INFO - problem_instance short name: n_h3_0
+2024-12-03 10:02:04,506 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,506 - INFO - task UUID: 77c3a92c-066c-4043-a4a1-5e8324014d0b...
+2024-12-03 10:02:04,508 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,508 - INFO - number of orbitals:  29
+2024-12-03 10:02:04,508 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,508 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,509 - INFO - moving on ...
+2024-12-03 10:02:04,509 - INFO - task UUID: 1094e868-f84e-403b-9b54-50802b1cdb60...
+2024-12-03 10:02:04,510 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,510 - INFO - number of orbitals:  72
+2024-12-03 10:02:04,510 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,510 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,511 - INFO - moving on ...
+2024-12-03 10:02:04,511 - INFO - parsing ../problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json
+2024-12-03 10:02:04,511 - INFO - problem_instance UUID: 3987b2dd-25bc-44e2-b516-dbc3f670a9c3
+2024-12-03 10:02:04,511 - INFO - problem_instance short name: c_o2_0
+2024-12-03 10:02:04,511 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,511 - INFO - task UUID: 615c9d78-2b84-4c7b-ab6b-ba05b188f50a...
+2024-12-03 10:02:04,512 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,513 - INFO - number of orbitals:  42
+2024-12-03 10:02:04,513 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,513 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,513 - INFO - moving on ...
+2024-12-03 10:02:04,513 - INFO - task UUID: a091c1a1-bde2-4a83-bf58-5010f7a8e1d4...
+2024-12-03 10:02:04,514 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,515 - INFO - number of orbitals:  90
+2024-12-03 10:02:04,515 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,515 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,515 - INFO - moving on ...
+2024-12-03 10:02:04,515 - INFO - parsing ../problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json
+2024-12-03 10:02:04,515 - INFO - problem_instance UUID: 674b572a-3d6d-4418-8cc2-4755d90367ee
+2024-12-03 10:02:04,515 - INFO - problem_instance short name: h3_c_s_h_0
+2024-12-03 10:02:04,515 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,515 - INFO - task UUID: ff159145-fd97-486b-bf16-fc766b362ea3...
+2024-12-03 10:02:04,516 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,516 - INFO - number of orbitals:  52
+2024-12-03 10:02:04,516 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,516 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,516 - INFO - moving on ...
+2024-12-03 10:02:04,517 - INFO - parsing ../problem_instances/problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json
+2024-12-03 10:02:04,517 - INFO - problem_instance UUID: 1448d27d-bfa9-470f-a6c8-864a295b66f4
+2024-12-03 10:02:04,517 - INFO - problem_instance short name: Cu_0
+2024-12-03 10:02:04,517 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,517 - INFO - task UUID: 7f0518e8-e2c8-4912-8268-4de4cd504084...
+2024-12-03 10:02:04,518 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,518 - INFO - number of orbitals:  54
+2024-12-03 10:02:04,518 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,518 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,518 - INFO - moving on ...
+2024-12-03 10:02:04,518 - INFO - task UUID: 0f5171c4-cf55-4a82-99a2-c72edebce9c9...
+2024-12-03 10:02:04,520 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,520 - INFO - number of orbitals:  88
+2024-12-03 10:02:04,520 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,520 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,520 - INFO - moving on ...
+2024-12-03 10:02:04,520 - INFO - parsing ../problem_instances/problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json
+2024-12-03 10:02:04,520 - INFO - problem_instance UUID: 1c3155e0-3679-4eff-bed0-57a1082672c3
+2024-12-03 10:02:04,520 - INFO - problem_instance short name: c_o_0
+2024-12-03 10:02:04,520 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,520 - INFO - task UUID: 02588640-a5ae-48e6-b28b-f6759886ab70...
+2024-12-03 10:02:04,522 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,522 - INFO - number of orbitals:  28
+2024-12-03 10:02:04,522 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,522 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,522 - INFO - moving on ...
+2024-12-03 10:02:04,522 - INFO - task UUID: 7ea61c79-c0e5-453b-8fd0-b176cb8821a7...
+2024-12-03 10:02:04,523 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,524 - INFO - number of orbitals:  110
+2024-12-03 10:02:04,524 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,524 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,524 - INFO - moving on ...
+2024-12-03 10:02:04,524 - INFO - task UUID: a92f6594-5ccc-4385-9cb5-8c21b4407dcf...
+2024-12-03 10:02:04,525 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,525 - INFO - number of orbitals:  60
+2024-12-03 10:02:04,525 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,525 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,525 - INFO - moving on ...
+2024-12-03 10:02:04,525 - INFO - parsing ../problem_instances/problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json
+2024-12-03 10:02:04,525 - INFO - problem_instance UUID: 162f41da-af43-427c-a8bc-ae9fa97ace95
+2024-12-03 10:02:04,525 - INFO - problem_instance short name: O_0
+2024-12-03 10:02:04,526 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,526 - INFO - task UUID: 402d5237-16a3-4eb8-8bd4-5dcf2cb14c36...
+2024-12-03 10:02:04,527 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,527 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,527 - INFO - number of supporting files: 2
+2024-12-03 10:02:04,527 - INFO - supporting data file UUID: c3e26bde-f8e2-4e34-a833-9176dc6c5d58.
+2024-12-03 10:02:04,527 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz.
+2024-12-03 10:02:04,527 - INFO - assuming fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz is an FCIDUMP file.
+2024-12-03 10:02:04,533 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,533 - INFO - instance_data_object_uuid c3e26bde-f8e2-4e34-a833-9176dc6c5d58 is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,533 - INFO - supporting data file UUID: ea4019d6-415e-4efd-8627-d973327ce19e.
+2024-12-03 10:02:04,533 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk.
+2024-12-03 10:02:04,534 - INFO - assuming O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:04,534 - INFO - task UUID: b4e88a1e-f05f-4ff7-bd91-b24a5073c6ca...
+2024-12-03 10:02:04,535 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,535 - INFO - number of orbitals:  79
+2024-12-03 10:02:04,535 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,535 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,535 - INFO - moving on ...
+2024-12-03 10:02:04,535 - INFO - task UUID: 85a3a8d6-f2c7-458c-bbc3-25fd76d9afc0...
+2024-12-03 10:02:04,537 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,537 - INFO - number of orbitals:  45
+2024-12-03 10:02:04,537 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,537 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,537 - INFO - moving on ...
+2024-12-03 10:02:04,537 - INFO - parsing ../problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json
+2024-12-03 10:02:04,537 - INFO - problem_instance UUID: b8fe08a4-82fe-4636-9812-b1e0666f95b5
+2024-12-03 10:02:04,537 - INFO - problem_instance short name: Cr_0
+2024-12-03 10:02:04,537 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,537 - INFO - task UUID: 5d85532e-9116-48a1-9810-7925c9ed9c57...
+2024-12-03 10:02:04,538 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,539 - INFO - number of orbitals:  54
+2024-12-03 10:02:04,539 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,539 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,539 - INFO - moving on ...
+2024-12-03 10:02:04,539 - INFO - task UUID: 35b59fd4-e046-4d69-ba52-4b94a7777ac3...
+2024-12-03 10:02:04,540 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,540 - INFO - number of orbitals:  88
+2024-12-03 10:02:04,540 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,540 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,540 - INFO - moving on ...
+2024-12-03 10:02:04,540 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
+2024-12-03 10:02:04,540 - INFO - problem_instance UUID: 8db449b1-265b-4a66-b965-a2b4833a88d1
+2024-12-03 10:02:04,540 - INFO - problem_instance short name: planted_solution_0009
+2024-12-03 10:02:04,540 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,541 - INFO - task UUID: 8f373cb0-952d-48c6-a871-8a10e52e7c19...
+2024-12-03 10:02:04,542 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,542 - INFO - number of orbitals:  69
+2024-12-03 10:02:04,542 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,542 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,542 - INFO - moving on ...
+2024-12-03 10:02:04,542 - INFO - parsing ../problem_instances/problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json
+2024-12-03 10:02:04,542 - INFO - problem_instance UUID: 9823b0dd-87b6-4793-9741-e8cbcf2b50c0
+2024-12-03 10:02:04,542 - INFO - problem_instance short name: Ti_1
+2024-12-03 10:02:04,542 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,542 - INFO - task UUID: 2cd76a23-0514-458a-b588-94e2d10564d3...
+2024-12-03 10:02:04,543 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,544 - INFO - number of orbitals:  54
+2024-12-03 10:02:04,544 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,544 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,544 - INFO - moving on ...
+2024-12-03 10:02:04,544 - INFO - task UUID: c7049602-5460-4277-8148-d9c66012f8f0...
+2024-12-03 10:02:04,545 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,545 - INFO - number of orbitals:  88
+2024-12-03 10:02:04,545 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,545 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,545 - INFO - moving on ...
+2024-12-03 10:02:04,545 - INFO - parsing ../problem_instances/problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
+2024-12-03 10:02:04,545 - INFO - problem_instance UUID: 7213642b-5f16-48be-d5e5-2bc42ebb8526
+2024-12-03 10:02:04,546 - INFO - problem_instance short name: ru_mono
+2024-12-03 10:02:04,546 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,546 - INFO - task UUID: 5509795a-90ce-45d6-b03d-db956a5da5b2...
+2024-12-03 10:02:04,546 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,546 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,546 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,547 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,547 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,547 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,548 - INFO - supporting data file UUID: cb60079d-5a30-4e3a-89d5-dbe95822df5e.
+2024-12-03 10:02:04,548 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz.
+2024-12-03 10:02:04,548 - INFO - assuming fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz is an FCIDUMP file.
+2024-12-03 10:02:04,554 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,554 - INFO - instance_data_object_uuid cb60079d-5a30-4e3a-89d5-dbe95822df5e is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,554 - INFO - task UUID: bc3520b5-bf25-4a43-892c-8d7e9a690fe2...
+2024-12-03 10:02:04,554 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,554 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,554 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,555 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,556 - INFO - number of orbitals:  34
+2024-12-03 10:02:04,556 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,556 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,556 - INFO - moving on ...
+2024-12-03 10:02:04,556 - INFO - task UUID: d937e005-3688-4138-9465-426798087395...
+2024-12-03 10:02:04,556 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,556 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,556 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,557 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,558 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,558 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,558 - INFO - supporting data file UUID: 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.
+2024-12-03 10:02:04,558 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz.
+2024-12-03 10:02:04,558 - INFO - assuming fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz is an FCIDUMP file.
+2024-12-03 10:02:04,564 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,564 - INFO - instance_data_object_uuid 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,564 - INFO - task UUID: ace55695-1ca9-4153-8fd4-55ed6658cf8c...
+2024-12-03 10:02:04,564 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,565 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,565 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,566 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,567 - INFO - number of orbitals:  36
+2024-12-03 10:02:04,567 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,567 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,567 - INFO - moving on ...
+2024-12-03 10:02:04,567 - INFO - task UUID: dab492c3-27fe-4ac3-8c98-de2563caf66c...
+2024-12-03 10:02:04,567 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,567 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,567 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,568 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,569 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,569 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,569 - INFO - supporting data file UUID: 51f7d629-9a0e-4688-8562-59a5f0c0a404.
+2024-12-03 10:02:04,569 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz.
+2024-12-03 10:02:04,569 - INFO - assuming fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz is an FCIDUMP file.
+2024-12-03 10:02:04,575 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,575 - INFO - instance_data_object_uuid 51f7d629-9a0e-4688-8562-59a5f0c0a404 is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,575 - INFO - task UUID: a475af8e-cb0b-4533-906d-a6b8eda313e7...
+2024-12-03 10:02:04,575 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,576 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,576 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,577 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,577 - INFO - number of orbitals:  34
+2024-12-03 10:02:04,577 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,578 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,578 - INFO - moving on ...
+2024-12-03 10:02:04,578 - INFO - parsing ../problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json
+2024-12-03 10:02:04,578 - INFO - problem_instance UUID: edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76
+2024-12-03 10:02:04,578 - INFO - problem_instance short name: na2_0
+2024-12-03 10:02:04,578 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,578 - INFO - task UUID: 4fb7e994-8e7a-4acd-86d4-bb52db824cfc...
+2024-12-03 10:02:04,579 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,579 - INFO - number of orbitals:  36
+2024-12-03 10:02:04,579 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,579 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,579 - INFO - moving on ...
+2024-12-03 10:02:04,579 - INFO - task UUID: f96de7fe-5c88-4083-8c48-72bc094cccfd...
+2024-12-03 10:02:04,580 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,581 - INFO - number of orbitals:  118
+2024-12-03 10:02:04,581 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,581 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,581 - INFO - moving on ...
+2024-12-03 10:02:04,581 - INFO - task UUID: 620e9ff4-07bf-4767-9237-d39aa659b8e5...
+2024-12-03 10:02:04,582 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,582 - INFO - number of orbitals:  68
+2024-12-03 10:02:04,582 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,582 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,582 - INFO - moving on ...
+2024-12-03 10:02:04,582 - INFO - parsing ../problem_instances/problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json
+2024-12-03 10:02:04,582 - INFO - problem_instance UUID: 6d355019-13aa-41fc-a530-31d5f968ba22
+2024-12-03 10:02:04,583 - INFO - problem_instance short name: li_h_0
+2024-12-03 10:02:04,583 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,583 - INFO - task UUID: 92917287-d937-410c-bb70-c1f34224fab7...
+2024-12-03 10:02:04,584 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,584 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,584 - INFO - number of supporting files: 2
+2024-12-03 10:02:04,584 - INFO - supporting data file UUID: 9c6f0876-5690-4391-a98c-0347d111257e.
+2024-12-03 10:02:04,584 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz.
+2024-12-03 10:02:04,584 - INFO - assuming fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz is an FCIDUMP file.
+2024-12-03 10:02:04,590 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,590 - INFO - instance_data_object_uuid 9c6f0876-5690-4391-a98c-0347d111257e is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,590 - INFO - supporting data file UUID: 0be93350-ebd5-4fd0-bbbe-029a7cc7681b.
+2024-12-03 10:02:04,590 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk.
+2024-12-03 10:02:04,590 - INFO - assuming li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:04,590 - INFO - task UUID: 13b4bdcc-1cef-419a-92b1-156febff71d4...
+2024-12-03 10:02:04,592 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,592 - INFO - number of orbitals:  85
+2024-12-03 10:02:04,592 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,592 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,592 - INFO - moving on ...
+2024-12-03 10:02:04,592 - INFO - task UUID: d15db194-aa2d-4de9-8f86-fcffeb82f38b...
+2024-12-03 10:02:04,593 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,593 - INFO - number of orbitals:  44
+2024-12-03 10:02:04,593 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,593 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,593 - INFO - moving on ...
+2024-12-03 10:02:04,593 - INFO - parsing ../problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-03 10:02:04,593 - INFO - problem_instance UUID: 0e393c20-3915-42b9-a8aa-29bf53548269
+2024-12-03 10:02:04,594 - INFO - problem_instance short name: cl2_0
+2024-12-03 10:02:04,594 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,594 - INFO - task UUID: c01649e2-8c5c-4827-a037-1ede2159e558...
+2024-12-03 10:02:04,595 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,595 - INFO - number of orbitals:  36
+2024-12-03 10:02:04,595 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,595 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,595 - INFO - moving on ...
+2024-12-03 10:02:04,595 - INFO - task UUID: 214bb702-d7bc-4141-8cf3-f6979ba0f67a...
+2024-12-03 10:02:04,596 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,596 - INFO - number of orbitals:  118
+2024-12-03 10:02:04,596 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,596 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,596 - INFO - moving on ...
+2024-12-03 10:02:04,596 - INFO - task UUID: 35e4c771-0f4f-4413-b42f-132f1e606cb0...
+2024-12-03 10:02:04,597 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,597 - INFO - number of orbitals:  68
+2024-12-03 10:02:04,597 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,597 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,598 - INFO - moving on ...
+2024-12-03 10:02:04,598 - INFO - parsing ../problem_instances/problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json
+2024-12-03 10:02:04,598 - INFO - problem_instance UUID: 68f1a091-8652-4095-ba31-56f0e02e27d3
+2024-12-03 10:02:04,598 - INFO - problem_instance short name: si_o_0
+2024-12-03 10:02:04,598 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,598 - INFO - task UUID: 88a6b9fd-e159-4059-9ee5-ba718fd624dc...
+2024-12-03 10:02:04,599 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,599 - INFO - number of orbitals:  32
+2024-12-03 10:02:04,599 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,599 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,599 - INFO - moving on ...
+2024-12-03 10:02:04,599 - INFO - task UUID: cca08104-f5f6-407f-9c62-faadc8f29bec...
+2024-12-03 10:02:04,600 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,600 - INFO - number of orbitals:  114
+2024-12-03 10:02:04,600 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,600 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,600 - INFO - moving on ...
+2024-12-03 10:02:04,600 - INFO - task UUID: 8aa559b0-3aae-4850-a2d7-14e037ce26c0...
+2024-12-03 10:02:04,602 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,602 - INFO - number of orbitals:  64
+2024-12-03 10:02:04,602 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,602 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,602 - INFO - moving on ...
+2024-12-03 10:02:04,602 - INFO - parsing ../problem_instances/problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json
+2024-12-03 10:02:04,602 - INFO - problem_instance UUID: bc202949-d76c-4962-b937-5c12b298b8b4
+2024-12-03 10:02:04,602 - INFO - problem_instance short name: Mn_0
+2024-12-03 10:02:04,602 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,602 - INFO - task UUID: 289f5dfe-e6d5-48a3-a6ae-25088321d3c6...
+2024-12-03 10:02:04,603 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,603 - INFO - number of orbitals:  54
+2024-12-03 10:02:04,604 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,604 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,604 - INFO - moving on ...
+2024-12-03 10:02:04,604 - INFO - task UUID: 24f12fad-130e-44fc-8b07-bc26c5a3d878...
+2024-12-03 10:02:04,605 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,605 - INFO - number of orbitals:  88
+2024-12-03 10:02:04,605 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,605 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,605 - INFO - moving on ...
+2024-12-03 10:02:04,605 - INFO - parsing ../problem_instances/problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json
+2024-12-03 10:02:04,605 - INFO - problem_instance UUID: e3e78b41-577d-4536-a63f-7e968eeb6493
+2024-12-03 10:02:04,605 - INFO - problem_instance short name: f2_0
+2024-12-03 10:02:04,605 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,605 - INFO - task UUID: 94fc2317-29af-43a1-aaec-dade9850ca27...
+2024-12-03 10:02:04,606 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,607 - INFO - number of orbitals:  28
+2024-12-03 10:02:04,607 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,607 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,607 - INFO - moving on ...
+2024-12-03 10:02:04,607 - INFO - task UUID: fa8e83f2-cec5-4609-9b77-d713608a6b53...
+2024-12-03 10:02:04,608 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,608 - INFO - number of orbitals:  110
+2024-12-03 10:02:04,608 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,608 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,608 - INFO - moving on ...
+2024-12-03 10:02:04,608 - INFO - task UUID: 3fb371ad-c738-40ae-b9ae-80e5bce8f2ac...
+2024-12-03 10:02:04,609 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,609 - INFO - number of orbitals:  60
+2024-12-03 10:02:04,609 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,609 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,609 - INFO - moving on ...
+2024-12-03 10:02:04,610 - INFO - parsing ../problem_instances/problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json
+2024-12-03 10:02:04,610 - INFO - problem_instance UUID: 33c9a058-7a67-454c-856c-2519ba55b44d
+2024-12-03 10:02:04,610 - INFO - problem_instance short name: Fe_1
+2024-12-03 10:02:04,610 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,610 - INFO - task UUID: a7e26b10-bd6b-457c-978e-9050f6529007...
+2024-12-03 10:02:04,611 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,611 - INFO - number of orbitals:  54
+2024-12-03 10:02:04,611 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,611 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,611 - INFO - moving on ...
+2024-12-03 10:02:04,611 - INFO - task UUID: 6ab8d16c-b8f3-4780-b278-dad81646ca8c...
+2024-12-03 10:02:04,612 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,613 - INFO - number of orbitals:  88
+2024-12-03 10:02:04,613 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,613 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,613 - INFO - moving on ...
+2024-12-03 10:02:04,613 - INFO - parsing ../problem_instances/problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json
+2024-12-03 10:02:04,613 - INFO - problem_instance UUID: 3301a356-21a9-472b-8021-f02f4d2c9eec
+2024-12-03 10:02:04,613 - INFO - problem_instance short name: li2_0
+2024-12-03 10:02:04,613 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,613 - INFO - task UUID: e7d3b8bd-ff6c-44f6-8a9e-b9b75396cee0...
+2024-12-03 10:02:04,614 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,614 - INFO - number of orbitals:  28
+2024-12-03 10:02:04,614 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,615 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,615 - INFO - moving on ...
+2024-12-03 10:02:04,615 - INFO - task UUID: aaa24a30-ade6-44a6-b6aa-51bf54c31eef...
+2024-12-03 10:02:04,616 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,616 - INFO - number of orbitals:  110
+2024-12-03 10:02:04,616 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,616 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,616 - INFO - moving on ...
+2024-12-03 10:02:04,616 - INFO - task UUID: 410cd417-988a-4f7f-99ad-93dda7eacdcb...
+2024-12-03 10:02:04,617 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,617 - INFO - number of orbitals:  60
+2024-12-03 10:02:04,617 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,617 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,617 - INFO - moving on ...
+2024-12-03 10:02:04,617 - INFO - parsing ../problem_instances/problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json
+2024-12-03 10:02:04,618 - INFO - problem_instance UUID: 0b91f99e-8de5-415d-a78e-f80e45d621ca
+2024-12-03 10:02:04,618 - INFO - problem_instance short name: TiO_0
+2024-12-03 10:02:04,618 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,618 - INFO - task UUID: 84aa9e2d-18e6-4689-9274-28e89ef44080...
+2024-12-03 10:02:04,619 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,619 - INFO - number of orbitals:  76
+2024-12-03 10:02:04,619 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,619 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,619 - INFO - moving on ...
+2024-12-03 10:02:04,619 - INFO - parsing ../problem_instances/problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json
+2024-12-03 10:02:04,619 - INFO - problem_instance UUID: 25fd617b-8e7f-4422-9e97-cc3f6b0d3876
+2024-12-03 10:02:04,619 - INFO - problem_instance short name: h2_c_o_0
+2024-12-03 10:02:04,619 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,619 - INFO - task UUID: d58cb72b-e144-4164-aec0-309aaef6394c...
+2024-12-03 10:02:04,620 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,621 - INFO - number of orbitals:  38
+2024-12-03 10:02:04,621 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,621 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,621 - INFO - moving on ...
+2024-12-03 10:02:04,621 - INFO - task UUID: ed09e1bf-40f3-4bf0-b9c7-7bb1990c5cae...
+2024-12-03 10:02:04,622 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,622 - INFO - number of orbitals:  88
+2024-12-03 10:02:04,622 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,622 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,622 - INFO - moving on ...
+2024-12-03 10:02:04,622 - INFO - parsing ../problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json
+2024-12-03 10:02:04,622 - INFO - problem_instance UUID: 3f141f05-532b-478d-b38a-2ae07baadc88
+2024-12-03 10:02:04,622 - INFO - problem_instance short name: na_cl_0
+2024-12-03 10:02:04,622 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,622 - INFO - task UUID: da831b60-89ce-4c01-96f9-c9f8a4512aab...
+2024-12-03 10:02:04,623 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,624 - INFO - number of orbitals:  36
+2024-12-03 10:02:04,624 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,624 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,624 - INFO - moving on ...
+2024-12-03 10:02:04,624 - INFO - task UUID: a2f9649f-0f47-4a5d-a6a7-b0bebc848797...
+2024-12-03 10:02:04,625 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,625 - INFO - number of orbitals:  118
+2024-12-03 10:02:04,625 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,625 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,625 - INFO - moving on ...
+2024-12-03 10:02:04,625 - INFO - task UUID: 01ec60f7-d38a-4c33-a498-659a388e10ee...
+2024-12-03 10:02:04,626 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,626 - INFO - number of orbitals:  68
+2024-12-03 10:02:04,626 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,626 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,626 - INFO - moving on ...
+2024-12-03 10:02:04,626 - INFO - parsing ../problem_instances/problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json
+2024-12-03 10:02:04,627 - INFO - problem_instance UUID: 8846a90e-96cb-4bc3-ad06-5388212f728e
+2024-12-03 10:02:04,627 - INFO - problem_instance short name: h_c_n_0
+2024-12-03 10:02:04,627 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,627 - INFO - task UUID: 94db0c2c-89f6-4c3d-b886-a3a6a2bdad1d...
+2024-12-03 10:02:04,628 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,628 - INFO - number of orbitals:  33
+2024-12-03 10:02:04,628 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,628 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,628 - INFO - moving on ...
+2024-12-03 10:02:04,628 - INFO - task UUID: c5ef4702-fc8d-4168-b594-8d5872fdb523...
+2024-12-03 10:02:04,629 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,629 - INFO - number of orbitals:  74
+2024-12-03 10:02:04,629 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,629 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,629 - INFO - moving on ...
+2024-12-03 10:02:04,629 - INFO - parsing ../problem_instances/problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json
+2024-12-03 10:02:04,629 - INFO - problem_instance UUID: ea2e13c5-6d80-466e-bd6b-6289e10ed82b
+2024-12-03 10:02:04,630 - INFO - problem_instance short name: h_o_cl_0
+2024-12-03 10:02:04,630 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,630 - INFO - task UUID: bd44e482-057d-42c3-a052-cbd952fa8025...
+2024-12-03 10:02:04,631 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,631 - INFO - number of orbitals:  37
+2024-12-03 10:02:04,631 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,631 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,631 - INFO - moving on ...
+2024-12-03 10:02:04,631 - INFO - task UUID: fea4b4a2-64a1-45c3-a760-83aec702bdca...
+2024-12-03 10:02:04,632 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,632 - INFO - number of orbitals:  78
+2024-12-03 10:02:04,632 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,632 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,632 - INFO - moving on ...
+2024-12-03 10:02:04,632 - INFO - parsing ../problem_instances/problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json
+2024-12-03 10:02:04,632 - INFO - problem_instance UUID: 1d0b8322-24b3-407a-8246-07444bb020be
+2024-12-03 10:02:04,632 - INFO - problem_instance short name: s_o2_0
+2024-12-03 10:02:04,632 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,633 - INFO - task UUID: c7cd47fa-1bbd-4859-a0c8-3fd5c287c6db...
+2024-12-03 10:02:04,634 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,634 - INFO - number of orbitals:  46
+2024-12-03 10:02:04,634 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,634 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,634 - INFO - moving on ...
+2024-12-03 10:02:04,634 - INFO - task UUID: 84243fc5-4284-4393-bb1d-b73bf600eb26...
+2024-12-03 10:02:04,635 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,635 - INFO - number of orbitals:  94
+2024-12-03 10:02:04,635 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,635 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,635 - INFO - moving on ...
+2024-12-03 10:02:04,635 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
+2024-12-03 10:02:04,636 - INFO - problem_instance UUID: 3d3b9e8a-7842-4ca1-bd82-eddb9804972d
+2024-12-03 10:02:04,636 - INFO - problem_instance short name: planted_solution_0001
+2024-12-03 10:02:04,636 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,636 - INFO - task UUID: be3812d3-5975-4736-8a23-96d64e50e66a...
+2024-12-03 10:02:04,637 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,637 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,637 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,637 - INFO - supporting data file UUID: 3add17d8-cb86-4ae5-8474-96d272269d80.
+2024-12-03 10:02:04,637 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz.
+2024-12-03 10:02:04,637 - INFO - assuming fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz is an FCIDUMP file.
+2024-12-03 10:02:04,643 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,644 - INFO - instance_data_object_uuid 3add17d8-cb86-4ae5-8474-96d272269d80 is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,644 - INFO - parsing ../problem_instances/problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json
+2024-12-03 10:02:04,644 - INFO - problem_instance UUID: 05abb33d-ecea-406f-8832-31a814b26dfd
+2024-12-03 10:02:04,644 - INFO - problem_instance short name: Fe_0
+2024-12-03 10:02:04,644 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,644 - INFO - task UUID: 5b8f4746-a08b-4ec5-92e2-ce55cc2fdb75...
+2024-12-03 10:02:04,645 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,646 - INFO - number of orbitals:  54
+2024-12-03 10:02:04,646 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,646 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,646 - INFO - moving on ...
+2024-12-03 10:02:04,646 - INFO - task UUID: c63f5f9b-ee73-4887-949b-dd1e74c31874...
+2024-12-03 10:02:04,647 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,647 - INFO - number of orbitals:  88
+2024-12-03 10:02:04,647 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,647 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,647 - INFO - moving on ...
+2024-12-03 10:02:04,647 - INFO - parsing ../problem_instances/problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json
+2024-12-03 10:02:04,647 - INFO - problem_instance UUID: 9fbd9b4c-5ea9-4095-af7b-7d4491399e42
+2024-12-03 10:02:04,648 - INFO - problem_instance short name: c2_h4_0
+2024-12-03 10:02:04,648 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,648 - INFO - task UUID: 26423f2e-e3e1-4bbb-b2ff-52bdae87d65b...
+2024-12-03 10:02:04,649 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,649 - INFO - number of orbitals:  48
+2024-12-03 10:02:04,649 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,649 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,649 - INFO - moving on ...
+2024-12-03 10:02:04,649 - INFO - task UUID: 9757b7c2-d420-4ebb-8da7-38238951a5ca...
+2024-12-03 10:02:04,650 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,650 - INFO - number of orbitals:  116
+2024-12-03 10:02:04,650 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,650 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,650 - INFO - moving on ...
+2024-12-03 10:02:04,650 - INFO - parsing ../problem_instances/problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
+2024-12-03 10:02:04,650 - INFO - problem_instance UUID: 90d4e4fc-1216-4846-b45f-198c0530e29b
+2024-12-03 10:02:04,651 - INFO - problem_instance short name: mo2_n2
+2024-12-03 10:02:04,651 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,651 - INFO - task UUID: e3a07092-d1e5-4867-a4d7-d0258f9df6db...
+2024-12-03 10:02:04,651 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,651 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,651 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,652 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,652 - INFO - number of orbitals:  69
+2024-12-03 10:02:04,652 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,653 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,653 - INFO - moving on ...
+2024-12-03 10:02:04,653 - INFO - task UUID: 138733f0-08f5-4077-b848-813c8ec53c79...
+2024-12-03 10:02:04,653 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,653 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,653 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,654 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,654 - INFO - number of orbitals:  70
+2024-12-03 10:02:04,654 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,654 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,655 - INFO - moving on ...
+2024-12-03 10:02:04,655 - INFO - task UUID: 79b74ad4-afa8-458f-87a3-a5ec339056c6...
+2024-12-03 10:02:04,655 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,655 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,655 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,656 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,656 - INFO - number of orbitals:  69
+2024-12-03 10:02:04,656 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,656 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,656 - INFO - moving on ...
+2024-12-03 10:02:04,656 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
+2024-12-03 10:02:04,657 - INFO - problem_instance UUID: 7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13
+2024-12-03 10:02:04,657 - INFO - problem_instance short name: planted_solution_0005
+2024-12-03 10:02:04,657 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,657 - INFO - task UUID: a41a284c-7baa-438e-9323-532091c7a78f...
+2024-12-03 10:02:04,658 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,658 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,658 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,658 - INFO - supporting data file UUID: 0ddeaaab-a6ef-436b-8189-290afa6408ea.
+2024-12-03 10:02:04,658 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz.
+2024-12-03 10:02:04,658 - INFO - assuming fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz is an FCIDUMP file.
+2024-12-03 10:02:04,664 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,664 - INFO - instance_data_object_uuid 0ddeaaab-a6ef-436b-8189-290afa6408ea is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,664 - INFO - parsing ../problem_instances/problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json
+2024-12-03 10:02:04,665 - INFO - problem_instance UUID: d5c7ab73-dfc1-499e-9027-601476004107
+2024-12-03 10:02:04,665 - INFO - problem_instance short name: Cu_1
+2024-12-03 10:02:04,665 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,665 - INFO - task UUID: 5f5fee92-5821-4d38-a54a-d204660f205f...
+2024-12-03 10:02:04,666 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,666 - INFO - number of orbitals:  54
+2024-12-03 10:02:04,666 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,666 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,666 - INFO - moving on ...
+2024-12-03 10:02:04,666 - INFO - task UUID: 1c7f5399-8982-4daf-81a5-7cef4e4588cc...
+2024-12-03 10:02:04,667 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,668 - INFO - number of orbitals:  88
+2024-12-03 10:02:04,668 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,668 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,668 - INFO - moving on ...
+2024-12-03 10:02:04,668 - INFO - parsing ../problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json
+2024-12-03 10:02:04,668 - INFO - problem_instance UUID: 19cada59-64cc-466c-8809-782a4f574dcc
+2024-12-03 10:02:04,668 - INFO - problem_instance short name: be_0
+2024-12-03 10:02:04,668 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,668 - INFO - task UUID: 3fb92ecd-bcbc-43dd-9f29-aa56ea646b75...
+2024-12-03 10:02:04,669 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,669 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,669 - INFO - number of supporting files: 2
+2024-12-03 10:02:04,669 - INFO - supporting data file UUID: cc2b3628-dc13-4a95-8765-37211a995068.
+2024-12-03 10:02:04,670 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz.
+2024-12-03 10:02:04,670 - INFO - assuming fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz is an FCIDUMP file.
+2024-12-03 10:02:04,675 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,676 - INFO - instance_data_object_uuid cc2b3628-dc13-4a95-8765-37211a995068 is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,676 - INFO - supporting data file UUID: 79b642b0-4c36-4be3-813f-815ff5d4b99b.
+2024-12-03 10:02:04,676 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk.
+2024-12-03 10:02:04,676 - INFO - assuming be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:04,676 - INFO - task UUID: afdc2f74-eb52-41ae-b72a-30e5a4c07013...
+2024-12-03 10:02:04,677 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,677 - INFO - number of orbitals:  55
+2024-12-03 10:02:04,677 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,677 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,677 - INFO - moving on ...
+2024-12-03 10:02:04,678 - INFO - task UUID: 543e2ed4-a12d-495b-a246-1e4d905ad4a3...
+2024-12-03 10:02:04,679 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,679 - INFO - number of orbitals:  30
+2024-12-03 10:02:04,679 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,679 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,679 - INFO - moving on ...
+2024-12-03 10:02:04,679 - INFO - parsing ../problem_instances/problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json
+2024-12-03 10:02:04,679 - INFO - problem_instance UUID: 18e1973e-d6cf-48d6-9ca4-c1af21ff7c98
+2024-12-03 10:02:04,679 - INFO - problem_instance short name: V_1
+2024-12-03 10:02:04,679 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,679 - INFO - task UUID: 6d0f8edd-507f-43d5-9960-9ad49532ee42...
+2024-12-03 10:02:04,680 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,681 - INFO - number of orbitals:  54
+2024-12-03 10:02:04,681 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,681 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,681 - INFO - moving on ...
+2024-12-03 10:02:04,681 - INFO - task UUID: 106deaf8-422f-4e06-bf25-6191abd6eecf...
+2024-12-03 10:02:04,682 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,682 - INFO - number of orbitals:  88
+2024-12-03 10:02:04,682 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,682 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,682 - INFO - moving on ...
+2024-12-03 10:02:04,682 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
+2024-12-03 10:02:04,682 - INFO - problem_instance UUID: b57eb979-5c09-4974-97b4-5862e109a1ae
+2024-12-03 10:02:04,682 - INFO - problem_instance short name: planted_solution_0008
+2024-12-03 10:02:04,682 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,682 - INFO - task UUID: af56de36-35aa-44b9-8eb7-b9c1e8f7d0f3...
+2024-12-03 10:02:04,684 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,684 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,684 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,684 - INFO - supporting data file UUID: 44060124-8f2d-4a91-80a9-5a29f0f4f716.
+2024-12-03 10:02:04,684 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz.
+2024-12-03 10:02:04,684 - INFO - assuming fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz is an FCIDUMP file.
+2024-12-03 10:02:04,690 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,690 - INFO - instance_data_object_uuid 44060124-8f2d-4a91-80a9-5a29f0f4f716 is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,690 - INFO - parsing ../problem_instances/problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json
+2024-12-03 10:02:04,690 - INFO - problem_instance UUID: 02a8c4e9-9d15-4742-b4cc-7f47f69da0e5
+2024-12-03 10:02:04,690 - INFO - problem_instance short name: Cr_1
+2024-12-03 10:02:04,690 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,690 - INFO - task UUID: b24b71b9-971a-4aca-9fc0-7198d16ca9ed...
+2024-12-03 10:02:04,691 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,692 - INFO - number of orbitals:  54
+2024-12-03 10:02:04,692 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,692 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,692 - INFO - moving on ...
+2024-12-03 10:02:04,692 - INFO - task UUID: e604a906-55fa-4b3f-bf17-c24a30312b84...
+2024-12-03 10:02:04,693 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,693 - INFO - number of orbitals:  135
+2024-12-03 10:02:04,693 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,693 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,693 - INFO - moving on ...
+2024-12-03 10:02:04,693 - INFO - task UUID: f4b120e9-acd0-4c7c-89e2-cc082f52f5cf...
+2024-12-03 10:02:04,694 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,694 - INFO - number of orbitals:  88
+2024-12-03 10:02:04,694 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,695 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,695 - INFO - moving on ...
+2024-12-03 10:02:04,695 - INFO - parsing ../problem_instances/problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json
+2024-12-03 10:02:04,695 - INFO - problem_instance UUID: 67f72316-2262-44fb-8c0a-e159e1cd0cf0
+2024-12-03 10:02:04,695 - INFO - problem_instance short name: Sc_0
+2024-12-03 10:02:04,695 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,695 - INFO - task UUID: fb87d637-aaab-4e8f-8898-4ecca8bd0fe0...
+2024-12-03 10:02:04,696 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,696 - INFO - number of orbitals:  54
+2024-12-03 10:02:04,696 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,696 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,696 - INFO - moving on ...
+2024-12-03 10:02:04,696 - INFO - task UUID: 96c6a0d7-8a1e-4189-a934-833b80ade346...
+2024-12-03 10:02:04,697 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,697 - INFO - number of orbitals:  135
+2024-12-03 10:02:04,697 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,698 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,698 - INFO - moving on ...
+2024-12-03 10:02:04,698 - INFO - task UUID: dc1da839-0ccc-434c-bf9c-a3874ffc3b1c...
+2024-12-03 10:02:04,699 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,699 - INFO - number of orbitals:  88
+2024-12-03 10:02:04,699 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,699 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,699 - INFO - moving on ...
+2024-12-03 10:02:04,699 - INFO - parsing ../problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json
+2024-12-03 10:02:04,699 - INFO - problem_instance UUID: 0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57
+2024-12-03 10:02:04,699 - INFO - problem_instance short name: p_h3_0
+2024-12-03 10:02:04,699 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,699 - INFO - task UUID: af399f2b-a4f8-4fec-aca2-7c126ed989a5...
+2024-12-03 10:02:04,700 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,700 - INFO - number of orbitals:  33
+2024-12-03 10:02:04,701 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,701 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,701 - INFO - moving on ...
+2024-12-03 10:02:04,701 - INFO - task UUID: 819ff18a-5aad-46df-83ef-bd209e44936b...
+2024-12-03 10:02:04,702 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,702 - INFO - number of orbitals:  76
+2024-12-03 10:02:04,702 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,702 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,702 - INFO - moving on ...
+2024-12-03 10:02:04,702 - INFO - parsing ../problem_instances/problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json
+2024-12-03 10:02:04,702 - INFO - problem_instance UUID: cc7044d7-28e0-4fe2-bd6b-c9c758da4776
+2024-12-03 10:02:04,702 - INFO - problem_instance short name: h2_o2_0
+2024-12-03 10:02:04,702 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,702 - INFO - task UUID: 85743547-31ba-48ff-b854-220e4b9b620f...
+2024-12-03 10:02:04,703 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,703 - INFO - number of orbitals:  38
+2024-12-03 10:02:04,703 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,703 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,704 - INFO - moving on ...
+2024-12-03 10:02:04,704 - INFO - task UUID: ae328238-7f54-43e2-bf9a-01c60563e578...
+2024-12-03 10:02:04,705 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,705 - INFO - number of orbitals:  88
+2024-12-03 10:02:04,705 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,705 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,705 - INFO - moving on ...
+2024-12-03 10:02:04,705 - INFO - parsing ../problem_instances/problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json
+2024-12-03 10:02:04,705 - INFO - problem_instance UUID: 0c1dfb55-f021-409a-80b1-79c8c2908095
+2024-12-03 10:02:04,705 - INFO - problem_instance short name: si2_h6_0
+2024-12-03 10:02:04,705 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,705 - INFO - task UUID: 109f95c5-8561-458c-8f41-72be596b87e6...
+2024-12-03 10:02:04,706 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,706 - INFO - number of orbitals:  66
+2024-12-03 10:02:04,706 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,706 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,706 - INFO - moving on ...
+2024-12-03 10:02:04,706 - INFO - parsing ../problem_instances/problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json
+2024-12-03 10:02:04,707 - INFO - problem_instance UUID: 892e3341-7186-44c6-9a1a-20f270ddc8b8
+2024-12-03 10:02:04,707 - INFO - problem_instance short name: h_f_0
+2024-12-03 10:02:04,707 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,707 - INFO - task UUID: b59bd259-4941-4cec-bca5-e2795c35d8e0...
+2024-12-03 10:02:04,708 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,708 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,708 - INFO - number of supporting files: 2
+2024-12-03 10:02:04,708 - INFO - supporting data file UUID: b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.
+2024-12-03 10:02:04,708 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz.
+2024-12-03 10:02:04,708 - INFO - assuming fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz is an FCIDUMP file.
+2024-12-03 10:02:04,714 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,714 - INFO - instance_data_object_uuid b93a2eeb-79c3-4f98-8919-f5e0aaedcea7 is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,714 - INFO - supporting data file UUID: 3bb657ac-2131-4ee7-9859-9e4ff876245a.
+2024-12-03 10:02:04,714 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk.
+2024-12-03 10:02:04,714 - INFO - assuming h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:04,714 - INFO - task UUID: 9e3c577f-a25d-42f5-a809-61dfb63a52de...
+2024-12-03 10:02:04,716 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,716 - INFO - number of orbitals:  85
+2024-12-03 10:02:04,716 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,716 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,716 - INFO - moving on ...
+2024-12-03 10:02:04,716 - INFO - task UUID: daa86ad6-bda9-4d47-a50d-4ec34801bd82...
+2024-12-03 10:02:04,717 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,717 - INFO - number of orbitals:  44
+2024-12-03 10:02:04,717 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,717 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,717 - INFO - moving on ...
+2024-12-03 10:02:04,717 - INFO - parsing ../problem_instances/problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json
+2024-12-03 10:02:04,718 - INFO - problem_instance UUID: a14a1e28-71c5-4e23-bf6e-dd9662a6df58
+2024-12-03 10:02:04,718 - INFO - problem_instance short name: V_0
+2024-12-03 10:02:04,718 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,718 - INFO - task UUID: 0f0c8766-4bf5-4c1e-991a-9dafe9bc8f27...
+2024-12-03 10:02:04,719 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,719 - INFO - number of orbitals:  54
+2024-12-03 10:02:04,719 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,719 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,719 - INFO - moving on ...
+2024-12-03 10:02:04,719 - INFO - task UUID: 338f4b6e-775c-413b-a508-9132659ebbc3...
+2024-12-03 10:02:04,720 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,720 - INFO - number of orbitals:  88
+2024-12-03 10:02:04,720 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,720 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,720 - INFO - moving on ...
+2024-12-03 10:02:04,720 - INFO - parsing ../problem_instances/problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json
+2024-12-03 10:02:04,720 - INFO - problem_instance UUID: f90280cc-c860-4ff1-a9ec-4841cec989f7
+2024-12-03 10:02:04,721 - INFO - problem_instance short name: c_s_0
+2024-12-03 10:02:04,721 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,721 - INFO - task UUID: 886855d3-f1a7-4004-a736-417360e81d0a...
+2024-12-03 10:02:04,722 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,722 - INFO - number of orbitals:  32
+2024-12-03 10:02:04,722 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,722 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,722 - INFO - moving on ...
+2024-12-03 10:02:04,722 - INFO - task UUID: 57830810-1133-4c19-9a19-30183dd86a9f...
+2024-12-03 10:02:04,723 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,723 - INFO - number of orbitals:  64
+2024-12-03 10:02:04,723 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,723 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,723 - INFO - moving on ...
+2024-12-03 10:02:04,723 - INFO - parsing ../problem_instances/problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json
+2024-12-03 10:02:04,723 - INFO - problem_instance UUID: c1e4c7dd-2dc4-4dd0-889d-fb34f602965a
+2024-12-03 10:02:04,723 - INFO - problem_instance short name: Ti_0
+2024-12-03 10:02:04,723 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,723 - INFO - task UUID: ab61c91a-68ea-401f-a3ad-392e83ee802e...
+2024-12-03 10:02:04,724 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,725 - INFO - number of orbitals:  54
+2024-12-03 10:02:04,725 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,725 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,725 - INFO - moving on ...
+2024-12-03 10:02:04,725 - INFO - task UUID: 0c023ffe-8453-4f5f-b29e-7863589fb191...
+2024-12-03 10:02:04,726 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,726 - INFO - number of orbitals:  88
+2024-12-03 10:02:04,726 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,726 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,726 - INFO - moving on ...
+2024-12-03 10:02:04,726 - INFO - parsing ../problem_instances/problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
+2024-12-03 10:02:04,726 - INFO - problem_instance UUID: 664ec8e4-09d5-41cc-6266-ddb26219366f
+2024-12-03 10:02:04,726 - INFO - problem_instance short name: mo_n2
+2024-12-03 10:02:04,726 - INFO - contains 4 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,726 - INFO - task UUID: 00ba4917-d66a-4335-819f-43390dfc9929...
+2024-12-03 10:02:04,727 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,727 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,727 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,728 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,728 - INFO - number of orbitals:  31
+2024-12-03 10:02:04,728 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,728 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,728 - INFO - moving on ...
+2024-12-03 10:02:04,728 - INFO - task UUID: b9cc699a-80f8-4280-9731-23dee4d5a6a5...
+2024-12-03 10:02:04,728 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,729 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,729 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,730 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,730 - INFO - number of orbitals:  46
+2024-12-03 10:02:04,730 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,730 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,730 - INFO - moving on ...
+2024-12-03 10:02:04,730 - INFO - task UUID: dfd78a05-437d-4667-88d7-7e2a3384b816...
+2024-12-03 10:02:04,730 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,731 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,731 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,732 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,732 - INFO - number of orbitals:  46
+2024-12-03 10:02:04,732 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,732 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,732 - INFO - moving on ...
+2024-12-03 10:02:04,732 - INFO - task UUID: 35c1aee4-4ef3-4e18-bc2a-377cf45e8fa1...
+2024-12-03 10:02:04,732 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,733 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,733 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,734 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,734 - INFO - number of orbitals:  30
+2024-12-03 10:02:04,734 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,734 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,734 - INFO - moving on ...
+2024-12-03 10:02:04,734 - INFO - parsing ../problem_instances/problem_instance.ru_macho.b78a10f2-ce8a-43c0-69ec-4cf666d8e85c.json
+2024-12-03 10:02:04,735 - INFO - problem_instance UUID: b78a10f2-ce8a-43c0-69ec-4cf666d8e85c
+2024-12-03 10:02:04,735 - INFO - problem_instance short name: ru_macho
+2024-12-03 10:02:04,735 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,735 - INFO - task UUID: 4357d5bb-ed2b-466a-947b-e868afb81d3d...
+2024-12-03 10:02:04,735 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,735 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,735 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,736 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,737 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,737 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,737 - INFO - supporting data file UUID: 1dc29784-ab7f-45a1-9821-31fea4363d74.
+2024-12-03 10:02:04,737 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz.
+2024-12-03 10:02:04,737 - INFO - assuming fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz is an FCIDUMP file.
+2024-12-03 10:02:04,744 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,744 - INFO - instance_data_object_uuid 1dc29784-ab7f-45a1-9821-31fea4363d74 is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,744 - INFO - task UUID: b164af91-a758-445c-8e78-610ffd2ad795...
+2024-12-03 10:02:04,744 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,744 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,744 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,746 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,746 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,746 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,747 - INFO - supporting data file UUID: 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.
+2024-12-03 10:02:04,747 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz.
+2024-12-03 10:02:04,747 - INFO - assuming fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz is an FCIDUMP file.
+2024-12-03 10:02:04,753 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,753 - INFO - instance_data_object_uuid 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2 is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,753 - INFO - task UUID: 28bd4997-c04c-4914-9984-0101713041fe...
+2024-12-03 10:02:04,753 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,753 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,753 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,755 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,756 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,756 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,756 - INFO - supporting data file UUID: 587f69a8-4295-4d6d-811e-0eacfbc5f6dd.
+2024-12-03 10:02:04,756 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz.
+2024-12-03 10:02:04,756 - INFO - assuming fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz is an FCIDUMP file.
+2024-12-03 10:02:04,762 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,762 - INFO - instance_data_object_uuid 587f69a8-4295-4d6d-811e-0eacfbc5f6dd is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,762 - INFO - task UUID: dcf2b441-b297-4a89-ae18-5778ec2d674d...
+2024-12-03 10:02:04,763 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,763 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,763 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,764 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,765 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,765 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,765 - INFO - supporting data file UUID: 46aea10c-d57f-4133-9837-3c57d474d9a2.
+2024-12-03 10:02:04,765 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz.
+2024-12-03 10:02:04,765 - INFO - assuming fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz is an FCIDUMP file.
+2024-12-03 10:02:04,771 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,771 - INFO - instance_data_object_uuid 46aea10c-d57f-4133-9837-3c57d474d9a2 is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,771 - INFO - task UUID: 6346b7fe-a4a5-4b10-a79b-706d4339923e...
+2024-12-03 10:02:04,771 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,771 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,771 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,773 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,774 - INFO - number of orbitals:  33
+2024-12-03 10:02:04,774 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,774 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,774 - INFO - moving on ...
+2024-12-03 10:02:04,774 - INFO - task UUID: 68db6781-dd54-43c4-b667-7b754c4d5cdb...
+2024-12-03 10:02:04,774 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,774 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,774 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,775 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,776 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,776 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,776 - INFO - supporting data file UUID: 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.
+2024-12-03 10:02:04,776 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz.
+2024-12-03 10:02:04,776 - INFO - assuming fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz is an FCIDUMP file.
+2024-12-03 10:02:04,782 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,783 - INFO - instance_data_object_uuid 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7 is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,783 - INFO - task UUID: d3ecd428-ee03-4d8b-aa14-af4d935781ed...
+2024-12-03 10:02:04,783 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,783 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,783 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,784 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,785 - INFO - number of orbitals:  45
+2024-12-03 10:02:04,785 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,785 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,785 - INFO - moving on ...
+2024-12-03 10:02:04,785 - INFO - task UUID: 89253c8f-0f01-4046-a138-1bada22f0a6a...
+2024-12-03 10:02:04,785 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,785 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,785 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,786 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,787 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,787 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,787 - INFO - supporting data file UUID: d7bea809-6e34-49f8-8daf-8d728dd18268.
+2024-12-03 10:02:04,787 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz.
+2024-12-03 10:02:04,787 - INFO - assuming fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz is an FCIDUMP file.
+2024-12-03 10:02:04,793 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,793 - INFO - instance_data_object_uuid d7bea809-6e34-49f8-8daf-8d728dd18268 is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,794 - INFO - task UUID: 842d2152-2f91-4dce-b088-7ed26afb2381...
+2024-12-03 10:02:04,794 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,794 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,794 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,795 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,796 - INFO - number of orbitals:  42
+2024-12-03 10:02:04,796 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,796 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,796 - INFO - moving on ...
+2024-12-03 10:02:04,796 - INFO - parsing ../problem_instances/problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json
+2024-12-03 10:02:04,796 - INFO - problem_instance UUID: e48e7467-1fcd-478b-a599-f4ce881c57b9
+2024-12-03 10:02:04,796 - INFO - problem_instance short name: li_f_0
+2024-12-03 10:02:04,796 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,796 - INFO - task UUID: 80043b93-039c-4d5a-abcb-84b8f25f7abb...
+2024-12-03 10:02:04,797 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,797 - INFO - number of orbitals:  28
+2024-12-03 10:02:04,798 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,798 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,798 - INFO - moving on ...
+2024-12-03 10:02:04,798 - INFO - task UUID: 0485949f-722c-49ee-a748-eec54801f021...
+2024-12-03 10:02:04,799 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,799 - INFO - number of orbitals:  110
+2024-12-03 10:02:04,799 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,799 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,799 - INFO - moving on ...
+2024-12-03 10:02:04,799 - INFO - task UUID: b80345ff-5df9-4fb3-86ab-0a25188b296d...
+2024-12-03 10:02:04,800 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,800 - INFO - number of orbitals:  60
+2024-12-03 10:02:04,800 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,800 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,800 - INFO - moving on ...
+2024-12-03 10:02:04,800 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
+2024-12-03 10:02:04,801 - INFO - problem_instance UUID: a37c86c0-1937-4f05-83ab-08a5fd104b7e
+2024-12-03 10:02:04,801 - INFO - problem_instance short name: planted_solution_0003
+2024-12-03 10:02:04,801 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,801 - INFO - task UUID: 472bbfb1-c081-4df6-b966-32ce1194ab8c...
+2024-12-03 10:02:04,802 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,802 - INFO - number of orbitals:  31
+2024-12-03 10:02:04,802 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,802 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,802 - INFO - moving on ...
+2024-12-03 10:02:04,802 - INFO - parsing ../problem_instances/problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json
+2024-12-03 10:02:04,802 - INFO - problem_instance UUID: bcc86483-2a7e-4271-b6fc-238ef5e682f6
+2024-12-03 10:02:04,802 - INFO - problem_instance short name: VO_0
+2024-12-03 10:02:04,802 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,802 - INFO - task UUID: 63c089b2-1940-4301-89d6-93ecc98c07f1...
+2024-12-03 10:02:04,803 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,804 - INFO - number of orbitals:  76
+2024-12-03 10:02:04,804 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,804 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,804 - INFO - moving on ...
+2024-12-03 10:02:04,804 - INFO - parsing ../problem_instances/problem_instance.benzene.f377cc27-366a-45af-b45a-c8478e4b6199.json
+2024-12-03 10:02:04,804 - INFO - problem_instance UUID: f377cc27-366a-45af-b45a-c8478e4b6199
+2024-12-03 10:02:04,804 - INFO - problem_instance short name: benzene
+2024-12-03 10:02:04,804 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,804 - INFO - task UUID: b86457a4-abf4-43c9-9c08-2397e95b7c0f...
+2024-12-03 10:02:04,804 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,804 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,804 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,805 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,806 - INFO - number of orbitals:  30
+2024-12-03 10:02:04,806 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,806 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,806 - INFO - moving on ...
+2024-12-03 10:02:04,806 - INFO - task UUID: 7148b36a-0571-4a41-9239-19a97339f68a...
+2024-12-03 10:02:04,806 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,806 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,806 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,807 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,808 - INFO - number of orbitals:  108
+2024-12-03 10:02:04,808 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,808 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,808 - INFO - moving on ...
+2024-12-03 10:02:04,808 - INFO - parsing ../problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json
+2024-12-03 10:02:04,808 - INFO - problem_instance UUID: e2212cdf-adef-454a-b218-05041d723c55
+2024-12-03 10:02:04,808 - INFO - problem_instance short name: MnO_0
+2024-12-03 10:02:04,808 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,808 - INFO - task UUID: f0ee8150-86e2-4f9e-ae35-95af38f3c69e...
+2024-12-03 10:02:04,809 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,810 - INFO - number of orbitals:  76
+2024-12-03 10:02:04,810 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,810 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,810 - INFO - moving on ...
+2024-12-03 10:02:04,810 - INFO - parsing ../problem_instances/problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json
+2024-12-03 10:02:04,810 - INFO - problem_instance UUID: 208f2e50-2b56-4e72-815a-cba5cec1264c
+2024-12-03 10:02:04,810 - INFO - problem_instance short name: h2_s_0
+2024-12-03 10:02:04,810 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,810 - INFO - task UUID: f2f09d9f-8328-4d4a-ba91-089f9e56bf0d...
+2024-12-03 10:02:04,811 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,811 - INFO - number of orbitals:  28
+2024-12-03 10:02:04,811 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,811 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,811 - INFO - moving on ...
+2024-12-03 10:02:04,811 - INFO - task UUID: 3d5186f9-82b3-4de0-9bc1-242d7bdb678a...
+2024-12-03 10:02:04,812 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,813 - INFO - number of orbitals:  119
+2024-12-03 10:02:04,813 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,813 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,813 - INFO - moving on ...
+2024-12-03 10:02:04,813 - INFO - task UUID: ec0baf59-05f5-49df-b5e5-8f887d822a10...
+2024-12-03 10:02:04,814 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,814 - INFO - number of orbitals:  62
+2024-12-03 10:02:04,814 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,814 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,814 - INFO - moving on ...
+2024-12-03 10:02:04,814 - INFO - parsing ../problem_instances/problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
+2024-12-03 10:02:04,814 - INFO - problem_instance UUID: a8895776-3583-4884-fbc7-d6f9df21a7ac
+2024-12-03 10:02:04,815 - INFO - problem_instance short name: fe_red
+2024-12-03 10:02:04,815 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,815 - INFO - task UUID: 4970c526-817f-4c04-8d7e-797526d5948d...
+2024-12-03 10:02:04,815 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,815 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,815 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,816 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,816 - INFO - number of orbitals:  45
+2024-12-03 10:02:04,817 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,817 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,817 - INFO - moving on ...
+2024-12-03 10:02:04,817 - INFO - task UUID: d27fb590-4e90-4d5a-bdb8-37fbf22f528b...
+2024-12-03 10:02:04,817 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,817 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,817 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,818 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,818 - INFO - number of orbitals:  53
+2024-12-03 10:02:04,819 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,819 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,819 - INFO - moving on ...
+2024-12-03 10:02:04,819 - INFO - task UUID: a7cd2501-2f67-4fcd-b428-f6620f3596fe...
+2024-12-03 10:02:04,819 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,819 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,819 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,820 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,821 - INFO - number of orbitals:  58
+2024-12-03 10:02:04,821 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,821 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,821 - INFO - moving on ...
+2024-12-03 10:02:04,821 - INFO - task UUID: d3bcc63c-57ad-4346-8290-e36447186440...
+2024-12-03 10:02:04,821 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,821 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,821 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,822 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,822 - INFO - number of orbitals:  44
+2024-12-03 10:02:04,823 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,823 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,823 - INFO - moving on ...
+2024-12-03 10:02:04,823 - INFO - task UUID: 41907f9f-923d-49e3-80a9-519962110ae7...
+2024-12-03 10:02:04,823 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,823 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,823 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,824 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,825 - INFO - number of orbitals:  54
+2024-12-03 10:02:04,825 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,825 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,825 - INFO - moving on ...
+2024-12-03 10:02:04,825 - INFO - task UUID: ad9ceeaf-d7be-46b7-95a9-15bfd33f5022...
+2024-12-03 10:02:04,825 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,825 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,825 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,826 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,827 - INFO - number of orbitals:  55
+2024-12-03 10:02:04,827 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,827 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,827 - INFO - moving on ...
+2024-12-03 10:02:04,827 - INFO - task UUID: adecdd92-73c7-416d-90da-b7a3da7ed50b...
+2024-12-03 10:02:04,827 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,827 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,827 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,828 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,829 - INFO - number of orbitals:  44
+2024-12-03 10:02:04,829 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,829 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,829 - INFO - moving on ...
+2024-12-03 10:02:04,829 - INFO - task UUID: 03c70feb-49b8-4113-831a-05e3ae55c66b...
+2024-12-03 10:02:04,829 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,829 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,829 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,830 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,831 - INFO - number of orbitals:  54
+2024-12-03 10:02:04,831 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,831 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,831 - INFO - moving on ...
+2024-12-03 10:02:04,831 - INFO - task UUID: 0e936335-6370-4587-92f0-02eafaf650ed...
+2024-12-03 10:02:04,831 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,831 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,831 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,832 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,833 - INFO - number of orbitals:  55
+2024-12-03 10:02:04,833 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,833 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,833 - INFO - moving on ...
+2024-12-03 10:02:04,833 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
+2024-12-03 10:02:04,833 - INFO - problem_instance UUID: 42958a3e-8b35-4992-acd8-6711848066c1
+2024-12-03 10:02:04,833 - INFO - problem_instance short name: planted_solution_0006
+2024-12-03 10:02:04,833 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,833 - INFO - task UUID: d28f02ba-d43f-4df9-a01a-f1e8ac326e08...
+2024-12-03 10:02:04,834 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,834 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,835 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,835 - INFO - supporting data file UUID: a4b9a6bd-4479-44b2-b172-642f74396781.
+2024-12-03 10:02:04,835 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz.
+2024-12-03 10:02:04,835 - INFO - assuming fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz is an FCIDUMP file.
+2024-12-03 10:02:04,841 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,841 - INFO - instance_data_object_uuid a4b9a6bd-4479-44b2-b172-642f74396781 is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,841 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
+2024-12-03 10:02:04,841 - INFO - problem_instance UUID: 766ba2da-e72a-4e03-a739-f97269026fc4
+2024-12-03 10:02:04,841 - INFO - problem_instance short name: planted_solution_0011
+2024-12-03 10:02:04,841 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,841 - INFO - task UUID: 0021e256-8e13-42db-839d-e9155e8af82c...
+2024-12-03 10:02:04,843 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,843 - INFO - number of orbitals:  31
+2024-12-03 10:02:04,843 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,843 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,843 - INFO - moving on ...
+2024-12-03 10:02:04,843 - INFO - parsing ../problem_instances/problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json
+2024-12-03 10:02:04,843 - INFO - problem_instance UUID: 586ce6a9-1876-459e-9b6c-be8bb1c4d1a5
+2024-12-03 10:02:04,843 - INFO - problem_instance short name: h_cl_0
+2024-12-03 10:02:04,843 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,843 - INFO - task UUID: fa3bc2a8-8067-4088-909a-2ddfa655ebfb...
+2024-12-03 10:02:04,844 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,845 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,845 - INFO - number of supporting files: 2
+2024-12-03 10:02:04,845 - INFO - supporting data file UUID: 5373214f-f344-4bdb-8840-5acf3b4c07c2.
+2024-12-03 10:02:04,845 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz.
+2024-12-03 10:02:04,845 - INFO - assuming fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz is an FCIDUMP file.
+2024-12-03 10:02:04,850 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,850 - INFO - instance_data_object_uuid 5373214f-f344-4bdb-8840-5acf3b4c07c2 is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,850 - INFO - supporting data file UUID: 9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.
+2024-12-03 10:02:04,851 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk.
+2024-12-03 10:02:04,851 - INFO - assuming h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:04,851 - INFO - task UUID: 8f39fc4f-91dc-4f67-ab5c-00e8ffc866c4...
+2024-12-03 10:02:04,852 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,852 - INFO - number of orbitals:  89
+2024-12-03 10:02:04,852 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,852 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,852 - INFO - moving on ...
+2024-12-03 10:02:04,852 - INFO - task UUID: f0637f33-3c53-4f01-8cf7-cfd9c6f39a51...
+2024-12-03 10:02:04,853 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,853 - INFO - number of orbitals:  48
+2024-12-03 10:02:04,853 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,853 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,853 - INFO - moving on ...
+2024-12-03 10:02:04,853 - INFO - parsing ../problem_instances/problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json
+2024-12-03 10:02:04,853 - INFO - problem_instance UUID: 886ad5bf-d487-48c8-b08c-c9f82b84ed5d
+2024-12-03 10:02:04,853 - INFO - problem_instance short name: CuO_0
+2024-12-03 10:02:04,854 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,854 - INFO - task UUID: 37e1f17b-384d-423d-860b-c75b9dcff951...
+2024-12-03 10:02:04,855 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,855 - INFO - number of orbitals:  76
+2024-12-03 10:02:04,855 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,855 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,855 - INFO - moving on ...
+2024-12-03 10:02:04,855 - INFO - parsing ../problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-03 10:02:04,855 - INFO - problem_instance UUID: c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7
+2024-12-03 10:02:04,855 - INFO - problem_instance short name: Sc_1
+2024-12-03 10:02:04,855 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,855 - INFO - task UUID: ca6f7678-0952-4fe4-83fe-c4455a682132...
+2024-12-03 10:02:04,856 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,856 - INFO - number of orbitals:  54
+2024-12-03 10:02:04,856 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,856 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,856 - INFO - moving on ...
+2024-12-03 10:02:04,856 - INFO - task UUID: 10119019-eea2-45c9-a748-e206780c4235...
+2024-12-03 10:02:04,858 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,858 - INFO - number of orbitals:  135
+2024-12-03 10:02:04,858 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,858 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,858 - INFO - moving on ...
+2024-12-03 10:02:04,858 - INFO - task UUID: 78d5e5ba-0b2c-4cfe-92c5-f1c749150015...
+2024-12-03 10:02:04,859 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,859 - INFO - number of orbitals:  88
+2024-12-03 10:02:04,859 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,859 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,859 - INFO - moving on ...
+2024-12-03 10:02:04,859 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
+2024-12-03 10:02:04,859 - INFO - problem_instance UUID: e0adafc5-789e-43e6-8f9e-e718da28de3a
+2024-12-03 10:02:04,859 - INFO - problem_instance short name: planted_solution_0004
+2024-12-03 10:02:04,859 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,859 - INFO - task UUID: c9809448-2f3d-40d4-858d-6288a4703af4...
+2024-12-03 10:02:04,860 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,861 - INFO - number of orbitals:  70
+2024-12-03 10:02:04,861 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,861 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,861 - INFO - moving on ...
+2024-12-03 10:02:04,861 - INFO - parsing ../problem_instances/problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json
+2024-12-03 10:02:04,861 - INFO - problem_instance UUID: f1a6b508-75e8-4afb-9c81-fc61af11b523
+2024-12-03 10:02:04,861 - INFO - problem_instance short name: n2_h4_0
+2024-12-03 10:02:04,861 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,861 - INFO - task UUID: 828c931b-4d5a-486e-ba26-abb293c1ccef...
+2024-12-03 10:02:04,862 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,862 - INFO - number of orbitals:  48
+2024-12-03 10:02:04,862 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,862 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,862 - INFO - moving on ...
+2024-12-03 10:02:04,862 - INFO - parsing ../problem_instances/problem_instance.cr_dimer.8ed1a800-a4c6-4bff-a6de-cb220554c42f.json
+2024-12-03 10:02:04,863 - INFO - problem_instance UUID: 8ed1a800-a4c6-4bff-a6de-cb220554c42f
+2024-12-03 10:02:04,863 - INFO - problem_instance short name: cr_dimer
+2024-12-03 10:02:04,863 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,863 - INFO - task UUID: 9030e9c9-0323-413c-a98e-aba16b180ba7...
+2024-12-03 10:02:04,863 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,863 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,863 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,864 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,864 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,864 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,864 - INFO - supporting data file UUID: 3092dd74-660d-4c7a-9d43-16d1436e084b.
+2024-12-03 10:02:04,864 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz.
+2024-12-03 10:02:04,865 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz is an FCIDUMP file.
+2024-12-03 10:02:04,870 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,871 - INFO - instance_data_object_uuid 3092dd74-660d-4c7a-9d43-16d1436e084b is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,871 - INFO - task UUID: c7c653b0-4440-4a36-a66b-8b81a9a351c7...
+2024-12-03 10:02:04,871 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,871 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,871 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,872 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,873 - INFO - number of orbitals:  26
+2024-12-03 10:02:04,873 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,873 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,873 - INFO - moving on ...
+2024-12-03 10:02:04,873 - INFO - task UUID: 82f35801-6276-4090-a9aa-b821d94708d4...
+2024-12-03 10:02:04,873 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,873 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,873 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,874 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,875 - INFO - number of orbitals:  68
+2024-12-03 10:02:04,875 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,875 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,875 - INFO - moving on ...
+2024-12-03 10:02:04,875 - INFO - task UUID: 362386c9-f0c2-483e-a64d-52208ab9bbc1...
+2024-12-03 10:02:04,875 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,875 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,876 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,877 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,877 - INFO - number of orbitals:  76
+2024-12-03 10:02:04,877 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,877 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,877 - INFO - moving on ...
+2024-12-03 10:02:04,877 - INFO - task UUID: 61ad4cfe-b057-4dd8-bd06-ed56347745c1...
+2024-12-03 10:02:04,877 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,877 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,877 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,878 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,879 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,879 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,879 - INFO - supporting data file UUID: cdf017c4-7c30-4274-9567-f5e55a6ba857.
+2024-12-03 10:02:04,879 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz.
+2024-12-03 10:02:04,879 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz is an FCIDUMP file.
+2024-12-03 10:02:04,885 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,885 - INFO - instance_data_object_uuid cdf017c4-7c30-4274-9567-f5e55a6ba857 is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,885 - INFO - task UUID: fc25a232-d249-4e1c-a9ec-360cab33f779...
+2024-12-03 10:02:04,885 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,886 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,886 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,887 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,887 - INFO - number of orbitals:  26
+2024-12-03 10:02:04,888 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,888 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,888 - INFO - moving on ...
+2024-12-03 10:02:04,888 - INFO - task UUID: b99ec02f-b46a-43fe-8a87-1b3286e072d8...
+2024-12-03 10:02:04,888 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,888 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,888 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,889 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,890 - INFO - number of orbitals:  68
+2024-12-03 10:02:04,890 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,890 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,890 - INFO - moving on ...
+2024-12-03 10:02:04,890 - INFO - task UUID: 8874bf11-f594-41df-b8a0-d2a7441904a1...
+2024-12-03 10:02:04,890 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,890 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,890 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,891 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,891 - INFO - number of orbitals:  76
+2024-12-03 10:02:04,892 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,892 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,892 - INFO - moving on ...
+2024-12-03 10:02:04,892 - INFO - task UUID: 202e6184-1e7d-4c02-a82a-f588b6abf809...
+2024-12-03 10:02:04,892 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,892 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,892 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,893 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,893 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,893 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,893 - INFO - supporting data file UUID: 67acc90d-1a9e-49a7-98a1-8ca643dca272.
+2024-12-03 10:02:04,893 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz.
+2024-12-03 10:02:04,894 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz is an FCIDUMP file.
+2024-12-03 10:02:04,899 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,900 - INFO - instance_data_object_uuid 67acc90d-1a9e-49a7-98a1-8ca643dca272 is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,900 - INFO - task UUID: 7c8f0a36-cda5-4b33-bb46-4e58a15b37a1...
+2024-12-03 10:02:04,900 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,900 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,900 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,901 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,902 - INFO - number of orbitals:  26
+2024-12-03 10:02:04,902 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,902 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,902 - INFO - moving on ...
+2024-12-03 10:02:04,902 - INFO - task UUID: cbab5937-5e2f-4f3f-819e-ede8b66d7238...
+2024-12-03 10:02:04,902 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,902 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,902 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,903 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,904 - INFO - number of orbitals:  68
+2024-12-03 10:02:04,904 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,904 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,904 - INFO - moving on ...
+2024-12-03 10:02:04,904 - INFO - task UUID: c28e09e1-5983-42f7-9ecb-b271438ebcc8...
+2024-12-03 10:02:04,904 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,904 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,904 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,905 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,906 - INFO - number of orbitals:  76
+2024-12-03 10:02:04,906 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,906 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,906 - INFO - moving on ...
+2024-12-03 10:02:04,906 - INFO - parsing ../problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json
+2024-12-03 10:02:04,906 - INFO - problem_instance UUID: 7ca1486c-06a5-47c1-b8ab-eab491ffc68b
+2024-12-03 10:02:04,906 - INFO - problem_instance short name: c_h2_singlet_0
+2024-12-03 10:02:04,906 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,906 - INFO - task UUID: 5f0ac7ac-1dcc-46a6-bfa0-6e76c73a0bdd...
+2024-12-03 10:02:04,907 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,908 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,908 - INFO - number of supporting files: 2
+2024-12-03 10:02:04,908 - INFO - supporting data file UUID: 290cfb48-dbdd-4915-bbaf-b0bc69fa070c.
+2024-12-03 10:02:04,908 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz.
+2024-12-03 10:02:04,908 - INFO - assuming fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz is an FCIDUMP file.
+2024-12-03 10:02:04,914 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,914 - INFO - instance_data_object_uuid 290cfb48-dbdd-4915-bbaf-b0bc69fa070c is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,914 - INFO - supporting data file UUID: c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.
+2024-12-03 10:02:04,914 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk.
+2024-12-03 10:02:04,914 - INFO - assuming c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:04,914 - INFO - task UUID: 6a16e45d-545d-4827-9617-3c83fb323a97...
+2024-12-03 10:02:04,915 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,916 - INFO - number of orbitals:  115
+2024-12-03 10:02:04,916 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,916 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,916 - INFO - moving on ...
+2024-12-03 10:02:04,916 - INFO - task UUID: 8fa0ddcf-9b98-4144-8250-522f38c28b02...
+2024-12-03 10:02:04,917 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,917 - INFO - number of orbitals:  58
+2024-12-03 10:02:04,917 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,917 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,917 - INFO - moving on ...
+2024-12-03 10:02:04,917 - INFO - parsing ../problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
+2024-12-03 10:02:04,918 - INFO - problem_instance UUID: dc8bdc56-5ebd-4996-6b81-81b1a06d8c76
+2024-12-03 10:02:04,918 - INFO - problem_instance short name: blue_dimer
+2024-12-03 10:02:04,918 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,918 - INFO - task UUID: 9da97ef6-4bad-4c82-8576-9b8e539a7ba8...
+2024-12-03 10:02:04,918 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,918 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,918 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,919 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,920 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,920 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,920 - INFO - supporting data file UUID: 46967cfc-d867-40e8-bef0-9655c46cef29.
+2024-12-03 10:02:04,920 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz.
+2024-12-03 10:02:04,920 - INFO - assuming fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz is an FCIDUMP file.
+2024-12-03 10:02:04,926 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,926 - INFO - instance_data_object_uuid 46967cfc-d867-40e8-bef0-9655c46cef29 is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,926 - INFO - task UUID: f20db1b1-86e3-4ddf-96ff-a6d37f331935...
+2024-12-03 10:02:04,926 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,926 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,926 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,928 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,928 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,928 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,928 - INFO - supporting data file UUID: 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.
+2024-12-03 10:02:04,928 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz.
+2024-12-03 10:02:04,928 - INFO - assuming fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz is an FCIDUMP file.
+2024-12-03 10:02:04,934 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,935 - INFO - instance_data_object_uuid 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5 is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,935 - INFO - task UUID: 742be33c-0982-4b06-b324-1d86242e28d9...
+2024-12-03 10:02:04,935 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,935 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,935 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,936 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,937 - INFO - number of orbitals:  34
+2024-12-03 10:02:04,937 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,937 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,937 - INFO - moving on ...
+2024-12-03 10:02:04,937 - INFO - task UUID: 3b49563d-948a-4ecb-84a0-d3c0c2c0d217...
+2024-12-03 10:02:04,937 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,937 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,937 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,938 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,939 - INFO - number of orbitals:  36
+2024-12-03 10:02:04,939 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,939 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,939 - INFO - moving on ...
+2024-12-03 10:02:04,939 - INFO - task UUID: 950da653-13ce-4cd7-95d8-5045ab03d4bc...
+2024-12-03 10:02:04,939 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,939 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,939 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,940 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,941 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,941 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,941 - INFO - supporting data file UUID: a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.
+2024-12-03 10:02:04,941 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz.
+2024-12-03 10:02:04,941 - INFO - assuming fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz is an FCIDUMP file.
+2024-12-03 10:02:04,947 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,947 - INFO - instance_data_object_uuid a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,947 - INFO - task UUID: 13821f5c-78a6-485c-9006-a17a234cde9f...
+2024-12-03 10:02:04,948 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,948 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,948 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,949 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,950 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,950 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,950 - INFO - supporting data file UUID: d9707874-28d5-48b6-824e-a2e6c8753437.
+2024-12-03 10:02:04,950 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz.
+2024-12-03 10:02:04,950 - INFO - assuming fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz is an FCIDUMP file.
+2024-12-03 10:02:04,956 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,956 - INFO - instance_data_object_uuid d9707874-28d5-48b6-824e-a2e6c8753437 is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,956 - INFO - task UUID: 765594e5-44ac-41a2-89a7-f2ac03536379...
+2024-12-03 10:02:04,956 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,956 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,956 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,958 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,959 - INFO - number of orbitals:  34
+2024-12-03 10:02:04,959 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,959 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,959 - INFO - moving on ...
+2024-12-03 10:02:04,959 - INFO - task UUID: 858b9683-fc6c-4ebe-8c33-27f0d848f24f...
+2024-12-03 10:02:04,959 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,959 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,959 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,960 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,961 - INFO - number of orbitals:  36
+2024-12-03 10:02:04,961 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,961 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,961 - INFO - moving on ...
+2024-12-03 10:02:04,961 - INFO - task UUID: 1a013e9f-7eab-4a1b-b486-1d9e2d99e754...
+2024-12-03 10:02:04,961 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,961 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,961 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,962 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,963 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:04,963 - INFO - number of supporting files: 1
+2024-12-03 10:02:04,963 - INFO - supporting data file UUID: 6bf3207c-664b-4ed3-8e74-82b42e277234.
+2024-12-03 10:02:04,963 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz.
+2024-12-03 10:02:04,963 - INFO - assuming fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz is an FCIDUMP file.
+2024-12-03 10:02:04,970 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:04,971 - INFO - instance_data_object_uuid 6bf3207c-664b-4ed3-8e74-82b42e277234 is already in the feature database.  Skipping it!
+2024-12-03 10:02:04,971 - INFO - task UUID: 001a0d11-165a-49c5-a334-643023029f40...
+2024-12-03 10:02:04,971 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,971 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,971 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,972 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,973 - INFO - number of orbitals:  28
+2024-12-03 10:02:04,973 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,973 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,973 - INFO - moving on ...
+2024-12-03 10:02:04,973 - INFO - task UUID: 1c9508e3-b9fe-44f1-ae58-c6339ef43f47...
+2024-12-03 10:02:04,973 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,973 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,973 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,975 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,975 - INFO - number of orbitals:  34
+2024-12-03 10:02:04,976 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,976 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,976 - INFO - moving on ...
+2024-12-03 10:02:04,976 - INFO - task UUID: 6713517a-ab65-4381-aae1-0839dcd6c1a0...
+2024-12-03 10:02:04,976 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:04,976 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:04,976 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:04,977 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,978 - INFO - number of orbitals:  36
+2024-12-03 10:02:04,978 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,978 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,978 - INFO - moving on ...
+2024-12-03 10:02:04,978 - INFO - parsing ../problem_instances/problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json
+2024-12-03 10:02:04,978 - INFO - problem_instance UUID: 2e61ba35-b6b0-42b5-b3e8-d25bd83145ba
+2024-12-03 10:02:04,978 - INFO - problem_instance short name: p2_0
+2024-12-03 10:02:04,978 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,978 - INFO - task UUID: 084acde0-d1c7-4721-aa45-acb4832e0998...
+2024-12-03 10:02:04,979 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,980 - INFO - number of orbitals:  36
+2024-12-03 10:02:04,980 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,980 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,980 - INFO - moving on ...
+2024-12-03 10:02:04,980 - INFO - task UUID: e61df0de-0a97-4204-9fb9-3995c30d7999...
+2024-12-03 10:02:04,981 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,981 - INFO - number of orbitals:  118
+2024-12-03 10:02:04,981 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,981 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,981 - INFO - moving on ...
+2024-12-03 10:02:04,981 - INFO - task UUID: 23a06c81-be81-4f88-98ab-9e7030c909ef...
+2024-12-03 10:02:04,982 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,982 - INFO - number of orbitals:  68
+2024-12-03 10:02:04,982 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,982 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,982 - INFO - moving on ...
+2024-12-03 10:02:04,983 - INFO - parsing ../problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json
+2024-12-03 10:02:04,983 - INFO - problem_instance UUID: b1c5ac4e-9b94-4e89-9557-da2026933172
+2024-12-03 10:02:04,983 - INFO - problem_instance short name: c2_h6_0
+2024-12-03 10:02:04,983 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,983 - INFO - task UUID: 15a25e30-cba9-4f63-80a6-ef95a8c79d41...
+2024-12-03 10:02:04,984 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,984 - INFO - number of orbitals:  58
+2024-12-03 10:02:04,984 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,984 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,984 - INFO - moving on ...
+2024-12-03 10:02:04,984 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
+2024-12-03 10:02:04,984 - INFO - problem_instance UUID: 3aaf0bb4-b412-4746-922a-c380b4024d00
+2024-12-03 10:02:04,984 - INFO - problem_instance short name: planted_solution_0007
+2024-12-03 10:02:04,984 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,984 - INFO - task UUID: d3c058ec-9b13-4a9a-aba0-d3f19091c47b...
+2024-12-03 10:02:04,985 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,986 - INFO - number of orbitals:  31
+2024-12-03 10:02:04,986 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,986 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,986 - INFO - moving on ...
+2024-12-03 10:02:04,986 - INFO - parsing ../problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json
+2024-12-03 10:02:04,986 - INFO - problem_instance UUID: 379781b8-5732-492e-9fca-6fad3fc3692a
+2024-12-03 10:02:04,986 - INFO - problem_instance short name: c_h3_cl_0
+2024-12-03 10:02:04,986 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,986 - INFO - task UUID: 0667179a-19eb-44b9-a544-dae8793fdc3f...
+2024-12-03 10:02:04,987 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,987 - INFO - number of orbitals:  47
+2024-12-03 10:02:04,987 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,987 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,987 - INFO - moving on ...
+2024-12-03 10:02:04,987 - INFO - task UUID: ae315bef-f3c6-4c84-93c5-0d8ab510ece3...
+2024-12-03 10:02:04,988 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,989 - INFO - number of orbitals:  106
+2024-12-03 10:02:04,989 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,989 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,989 - INFO - moving on ...
+2024-12-03 10:02:04,989 - INFO - parsing ../problem_instances/problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json
+2024-12-03 10:02:04,989 - INFO - problem_instance UUID: 13c7144d-047e-4431-8d02-0b1d14c0526b
+2024-12-03 10:02:04,989 - INFO - problem_instance short name: si_h4_0
+2024-12-03 10:02:04,989 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,989 - INFO - task UUID: 2eaee11d-c1a0-4d2b-b29b-a38e658572f2...
+2024-12-03 10:02:04,990 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,990 - INFO - number of orbitals:  38
+2024-12-03 10:02:04,990 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,990 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,990 - INFO - moving on ...
+2024-12-03 10:02:04,990 - INFO - task UUID: 6ca72d49-425b-43f3-96e7-4067bacd0596...
+2024-12-03 10:02:04,991 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,992 - INFO - number of orbitals:  90
+2024-12-03 10:02:04,992 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,992 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,992 - INFO - moving on ...
+2024-12-03 10:02:04,992 - INFO - parsing ../problem_instances/problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json
+2024-12-03 10:02:04,992 - INFO - problem_instance UUID: 11c8be98-d9c9-40ea-8d88-ea8c555028f6
+2024-12-03 10:02:04,992 - INFO - problem_instance short name: Mn_1
+2024-12-03 10:02:04,992 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,992 - INFO - task UUID: 9d82f7d4-165d-4499-8add-361a770d1d44...
+2024-12-03 10:02:04,993 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,993 - INFO - number of orbitals:  54
+2024-12-03 10:02:04,993 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,993 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,993 - INFO - moving on ...
+2024-12-03 10:02:04,993 - INFO - task UUID: 29eecba9-3d4d-4672-8b19-475f53b2f1be...
+2024-12-03 10:02:04,994 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,994 - INFO - number of orbitals:  88
+2024-12-03 10:02:04,994 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,995 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,995 - INFO - moving on ...
+2024-12-03 10:02:04,995 - INFO - parsing ../problem_instances/problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json
+2024-12-03 10:02:04,995 - INFO - problem_instance UUID: 0ca102a7-dad4-4d42-8c73-9acfa45378d7
+2024-12-03 10:02:04,995 - INFO - problem_instance short name: c2_h2_0
+2024-12-03 10:02:04,995 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,995 - INFO - task UUID: 2761e36e-f001-42af-8086-f507b5643ec8...
+2024-12-03 10:02:04,996 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,996 - INFO - number of orbitals:  38
+2024-12-03 10:02:04,996 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,996 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,996 - INFO - moving on ...
+2024-12-03 10:02:04,996 - INFO - task UUID: b1352b0c-aa96-4f58-a0e2-356d3c43c8a1...
+2024-12-03 10:02:04,997 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,997 - INFO - number of orbitals:  88
+2024-12-03 10:02:04,997 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,997 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,997 - INFO - moving on ...
+2024-12-03 10:02:04,997 - INFO - parsing ../problem_instances/problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json
+2024-12-03 10:02:04,998 - INFO - problem_instance UUID: 55d0ed82-0560-4448-8459-c2ba00654d9d
+2024-12-03 10:02:04,998 - INFO - problem_instance short name: FeO_0
+2024-12-03 10:02:04,998 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,998 - INFO - task UUID: b8344eb5-f574-4198-b917-8312240ba288...
+2024-12-03 10:02:04,999 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:04,999 - INFO - number of orbitals:  76
+2024-12-03 10:02:04,999 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:04,999 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:04,999 - INFO - moving on ...
+2024-12-03 10:02:04,999 - INFO - parsing ../problem_instances/problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json
+2024-12-03 10:02:04,999 - INFO - problem_instance UUID: 2140edd4-8eb3-4270-b753-278334998e3d
+2024-12-03 10:02:04,999 - INFO - problem_instance short name: CrO_0
+2024-12-03 10:02:04,999 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:04,999 - INFO - task UUID: e0101b06-dfd6-4caa-8580-a9815b225204...
+2024-12-03 10:02:05,000 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,000 - INFO - number of orbitals:  76
+2024-12-03 10:02:05,000 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-03 10:02:05,000 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,000 - INFO - moving on ...
+2024-12-03 10:02:05,001 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
+2024-12-03 10:02:05,001 - INFO - problem_instance UUID: 42958a3e-8b35-4992-acd8-6711848066c1
+2024-12-03 10:02:05,001 - INFO - problem_instance short name: planted_solution_0006
+2024-12-03 10:02:05,001 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,001 - INFO - task UUID: d28f02ba-d43f-4df9-a01a-f1e8ac326e08...
+2024-12-03 10:02:05,002 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,002 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,002 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,003 - INFO - supporting data file UUID: a4b9a6bd-4479-44b2-b172-642f74396781.
+2024-12-03 10:02:05,003 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz.
+2024-12-03 10:02:05,003 - INFO - assuming fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz is an FCIDUMP file.
+2024-12-03 10:02:05,009 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,009 - INFO - instance_data_object_uuid a4b9a6bd-4479-44b2-b172-642f74396781 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,009 - INFO - parsing ../problem_instances/problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json
+2024-12-03 10:02:05,009 - INFO - problem_instance UUID: 162f41da-af43-427c-a8bc-ae9fa97ace95
+2024-12-03 10:02:05,009 - INFO - problem_instance short name: O_0
+2024-12-03 10:02:05,009 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,009 - INFO - task UUID: 402d5237-16a3-4eb8-8bd4-5dcf2cb14c36...
+2024-12-03 10:02:05,011 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,011 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,011 - INFO - number of supporting files: 2
+2024-12-03 10:02:05,011 - INFO - supporting data file UUID: c3e26bde-f8e2-4e34-a833-9176dc6c5d58.
+2024-12-03 10:02:05,011 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz.
+2024-12-03 10:02:05,011 - INFO - assuming fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz is an FCIDUMP file.
+2024-12-03 10:02:05,017 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,017 - INFO - instance_data_object_uuid c3e26bde-f8e2-4e34-a833-9176dc6c5d58 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,018 - INFO - supporting data file UUID: ea4019d6-415e-4efd-8627-d973327ce19e.
+2024-12-03 10:02:05,018 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk.
+2024-12-03 10:02:05,018 - INFO - assuming O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:05,018 - INFO - task UUID: b4e88a1e-f05f-4ff7-bd91-b24a5073c6ca...
+2024-12-03 10:02:05,019 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,019 - INFO - number of orbitals:  79
+2024-12-03 10:02:05,019 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,019 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,019 - INFO - moving on ...
+2024-12-03 10:02:05,019 - INFO - task UUID: 85a3a8d6-f2c7-458c-bbc3-25fd76d9afc0...
+2024-12-03 10:02:05,020 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,021 - INFO - number of orbitals:  45
+2024-12-03 10:02:05,021 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,021 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,021 - INFO - moving on ...
+2024-12-03 10:02:05,021 - INFO - parsing ../problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json
+2024-12-03 10:02:05,021 - INFO - problem_instance UUID: 674b572a-3d6d-4418-8cc2-4755d90367ee
+2024-12-03 10:02:05,021 - INFO - problem_instance short name: h3_c_s_h_0
+2024-12-03 10:02:05,021 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,021 - INFO - task UUID: ff159145-fd97-486b-bf16-fc766b362ea3...
+2024-12-03 10:02:05,022 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,022 - INFO - number of orbitals:  52
+2024-12-03 10:02:05,022 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,022 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,023 - INFO - moving on ...
+2024-12-03 10:02:05,023 - INFO - parsing ../problem_instances/problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json
+2024-12-03 10:02:05,023 - INFO - problem_instance UUID: 892e3341-7186-44c6-9a1a-20f270ddc8b8
+2024-12-03 10:02:05,023 - INFO - problem_instance short name: h_f_0
+2024-12-03 10:02:05,023 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,023 - INFO - task UUID: b59bd259-4941-4cec-bca5-e2795c35d8e0...
+2024-12-03 10:02:05,024 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,024 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,024 - INFO - number of supporting files: 2
+2024-12-03 10:02:05,024 - INFO - supporting data file UUID: b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.
+2024-12-03 10:02:05,024 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz.
+2024-12-03 10:02:05,024 - INFO - assuming fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz is an FCIDUMP file.
+2024-12-03 10:02:05,030 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,030 - INFO - instance_data_object_uuid b93a2eeb-79c3-4f98-8919-f5e0aaedcea7 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,030 - INFO - supporting data file UUID: 3bb657ac-2131-4ee7-9859-9e4ff876245a.
+2024-12-03 10:02:05,030 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk.
+2024-12-03 10:02:05,030 - INFO - assuming h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:05,030 - INFO - task UUID: 9e3c577f-a25d-42f5-a809-61dfb63a52de...
+2024-12-03 10:02:05,031 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,032 - INFO - number of orbitals:  85
+2024-12-03 10:02:05,032 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,032 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,032 - INFO - moving on ...
+2024-12-03 10:02:05,032 - INFO - task UUID: daa86ad6-bda9-4d47-a50d-4ec34801bd82...
+2024-12-03 10:02:05,033 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,033 - INFO - number of orbitals:  44
+2024-12-03 10:02:05,033 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,033 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,033 - INFO - moving on ...
+2024-12-03 10:02:05,033 - INFO - parsing ../problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-03 10:02:05,033 - INFO - problem_instance UUID: 0e393c20-3915-42b9-a8aa-29bf53548269
+2024-12-03 10:02:05,033 - INFO - problem_instance short name: cl2_0
+2024-12-03 10:02:05,033 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,033 - INFO - task UUID: c01649e2-8c5c-4827-a037-1ede2159e558...
+2024-12-03 10:02:05,034 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,034 - INFO - number of orbitals:  36
+2024-12-03 10:02:05,035 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,035 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,035 - INFO - moving on ...
+2024-12-03 10:02:05,035 - INFO - task UUID: 214bb702-d7bc-4141-8cf3-f6979ba0f67a...
+2024-12-03 10:02:05,036 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,036 - INFO - number of orbitals:  118
+2024-12-03 10:02:05,036 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,036 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,036 - INFO - moving on ...
+2024-12-03 10:02:05,036 - INFO - task UUID: 35e4c771-0f4f-4413-b42f-132f1e606cb0...
+2024-12-03 10:02:05,037 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,037 - INFO - number of orbitals:  68
+2024-12-03 10:02:05,037 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,037 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,037 - INFO - moving on ...
+2024-12-03 10:02:05,037 - INFO - parsing ../problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json
+2024-12-03 10:02:05,038 - INFO - problem_instance UUID: 3987b2dd-25bc-44e2-b516-dbc3f670a9c3
+2024-12-03 10:02:05,038 - INFO - problem_instance short name: c_o2_0
+2024-12-03 10:02:05,038 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,038 - INFO - task UUID: 615c9d78-2b84-4c7b-ab6b-ba05b188f50a...
+2024-12-03 10:02:05,039 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,039 - INFO - number of orbitals:  42
+2024-12-03 10:02:05,039 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,039 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,039 - INFO - moving on ...
+2024-12-03 10:02:05,039 - INFO - task UUID: a091c1a1-bde2-4a83-bf58-5010f7a8e1d4...
+2024-12-03 10:02:05,040 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,040 - INFO - number of orbitals:  90
+2024-12-03 10:02:05,040 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,040 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,040 - INFO - moving on ...
+2024-12-03 10:02:05,040 - INFO - parsing ../problem_instances/problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json
+2024-12-03 10:02:05,040 - INFO - problem_instance UUID: 1448d27d-bfa9-470f-a6c8-864a295b66f4
+2024-12-03 10:02:05,040 - INFO - problem_instance short name: Cu_0
+2024-12-03 10:02:05,041 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,041 - INFO - task UUID: 7f0518e8-e2c8-4912-8268-4de4cd504084...
+2024-12-03 10:02:05,042 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,042 - INFO - number of orbitals:  54
+2024-12-03 10:02:05,042 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,042 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,042 - INFO - moving on ...
+2024-12-03 10:02:05,042 - INFO - task UUID: 0f5171c4-cf55-4a82-99a2-c72edebce9c9...
+2024-12-03 10:02:05,043 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,043 - INFO - number of orbitals:  88
+2024-12-03 10:02:05,043 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,043 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,043 - INFO - moving on ...
+2024-12-03 10:02:05,043 - INFO - parsing ../problem_instances/problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json
+2024-12-03 10:02:05,043 - INFO - problem_instance UUID: d5c7ab73-dfc1-499e-9027-601476004107
+2024-12-03 10:02:05,043 - INFO - problem_instance short name: Cu_1
+2024-12-03 10:02:05,043 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,043 - INFO - task UUID: 5f5fee92-5821-4d38-a54a-d204660f205f...
+2024-12-03 10:02:05,045 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,045 - INFO - number of orbitals:  54
+2024-12-03 10:02:05,045 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,045 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,045 - INFO - moving on ...
+2024-12-03 10:02:05,045 - INFO - task UUID: 1c7f5399-8982-4daf-81a5-7cef4e4588cc...
+2024-12-03 10:02:05,046 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,046 - INFO - number of orbitals:  88
+2024-12-03 10:02:05,046 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,046 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,046 - INFO - moving on ...
+2024-12-03 10:02:05,046 - INFO - parsing ../problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
+2024-12-03 10:02:05,047 - INFO - problem_instance UUID: dc8bdc56-5ebd-4996-6b81-81b1a06d8c76
+2024-12-03 10:02:05,047 - INFO - problem_instance short name: blue_dimer
+2024-12-03 10:02:05,047 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,047 - INFO - task UUID: 9da97ef6-4bad-4c82-8576-9b8e539a7ba8...
+2024-12-03 10:02:05,047 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,047 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,047 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,048 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,049 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,049 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,049 - INFO - supporting data file UUID: 46967cfc-d867-40e8-bef0-9655c46cef29.
+2024-12-03 10:02:05,049 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz.
+2024-12-03 10:02:05,049 - INFO - assuming fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz is an FCIDUMP file.
+2024-12-03 10:02:05,055 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,055 - INFO - instance_data_object_uuid 46967cfc-d867-40e8-bef0-9655c46cef29 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,055 - INFO - task UUID: f20db1b1-86e3-4ddf-96ff-a6d37f331935...
+2024-12-03 10:02:05,055 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,056 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,056 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,057 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,057 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,058 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,058 - INFO - supporting data file UUID: 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.
+2024-12-03 10:02:05,058 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz.
+2024-12-03 10:02:05,058 - INFO - assuming fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz is an FCIDUMP file.
+2024-12-03 10:02:05,064 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,064 - INFO - instance_data_object_uuid 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,064 - INFO - task UUID: 742be33c-0982-4b06-b324-1d86242e28d9...
+2024-12-03 10:02:05,064 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,064 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,064 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,066 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,066 - INFO - number of orbitals:  34
+2024-12-03 10:02:05,066 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,066 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,066 - INFO - moving on ...
+2024-12-03 10:02:05,067 - INFO - task UUID: 3b49563d-948a-4ecb-84a0-d3c0c2c0d217...
+2024-12-03 10:02:05,067 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,067 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,067 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,068 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,069 - INFO - number of orbitals:  36
+2024-12-03 10:02:05,069 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,069 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,069 - INFO - moving on ...
+2024-12-03 10:02:05,069 - INFO - task UUID: 950da653-13ce-4cd7-95d8-5045ab03d4bc...
+2024-12-03 10:02:05,069 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,069 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,069 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,070 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,071 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,071 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,071 - INFO - supporting data file UUID: a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.
+2024-12-03 10:02:05,071 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz.
+2024-12-03 10:02:05,071 - INFO - assuming fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz is an FCIDUMP file.
+2024-12-03 10:02:05,077 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,077 - INFO - instance_data_object_uuid a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,077 - INFO - task UUID: 13821f5c-78a6-485c-9006-a17a234cde9f...
+2024-12-03 10:02:05,078 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,078 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,078 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,079 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,080 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,080 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,080 - INFO - supporting data file UUID: d9707874-28d5-48b6-824e-a2e6c8753437.
+2024-12-03 10:02:05,080 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz.
+2024-12-03 10:02:05,080 - INFO - assuming fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz is an FCIDUMP file.
+2024-12-03 10:02:05,086 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,086 - INFO - instance_data_object_uuid d9707874-28d5-48b6-824e-a2e6c8753437 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,086 - INFO - task UUID: 765594e5-44ac-41a2-89a7-f2ac03536379...
+2024-12-03 10:02:05,086 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,086 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,086 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,088 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,088 - INFO - number of orbitals:  34
+2024-12-03 10:02:05,089 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,089 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,089 - INFO - moving on ...
+2024-12-03 10:02:05,089 - INFO - task UUID: 858b9683-fc6c-4ebe-8c33-27f0d848f24f...
+2024-12-03 10:02:05,089 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,089 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,089 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,090 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,091 - INFO - number of orbitals:  36
+2024-12-03 10:02:05,091 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,091 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,091 - INFO - moving on ...
+2024-12-03 10:02:05,091 - INFO - task UUID: 1a013e9f-7eab-4a1b-b486-1d9e2d99e754...
+2024-12-03 10:02:05,091 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,091 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,091 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,093 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,094 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,094 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,094 - INFO - supporting data file UUID: 6bf3207c-664b-4ed3-8e74-82b42e277234.
+2024-12-03 10:02:05,094 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz.
+2024-12-03 10:02:05,094 - INFO - assuming fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz is an FCIDUMP file.
+2024-12-03 10:02:05,103 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,104 - INFO - instance_data_object_uuid 6bf3207c-664b-4ed3-8e74-82b42e277234 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,104 - INFO - task UUID: 001a0d11-165a-49c5-a334-643023029f40...
+2024-12-03 10:02:05,104 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,104 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,104 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,106 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,107 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,107 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,107 - INFO - supporting data file UUID: fb3ecfad-6450-423e-aa58-d5cddab6f0f6.
+2024-12-03 10:02:05,107 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz.
+2024-12-03 10:02:05,107 - INFO - assuming fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz is an FCIDUMP file.
+2024-12-03 10:02:05,115 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,115 - INFO - instance_data_object_uuid fb3ecfad-6450-423e-aa58-d5cddab6f0f6 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,115 - INFO - task UUID: 1c9508e3-b9fe-44f1-ae58-c6339ef43f47...
+2024-12-03 10:02:05,115 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,115 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,115 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,117 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,117 - INFO - number of orbitals:  34
+2024-12-03 10:02:05,118 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,118 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,118 - INFO - moving on ...
+2024-12-03 10:02:05,118 - INFO - task UUID: 6713517a-ab65-4381-aae1-0839dcd6c1a0...
+2024-12-03 10:02:05,118 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,118 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,118 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,119 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,120 - INFO - number of orbitals:  36
+2024-12-03 10:02:05,120 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,120 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,120 - INFO - moving on ...
+2024-12-03 10:02:05,120 - INFO - parsing ../problem_instances/problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json
+2024-12-03 10:02:05,120 - INFO - problem_instance UUID: 9823b0dd-87b6-4793-9741-e8cbcf2b50c0
+2024-12-03 10:02:05,120 - INFO - problem_instance short name: Ti_1
+2024-12-03 10:02:05,120 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,120 - INFO - task UUID: 2cd76a23-0514-458a-b588-94e2d10564d3...
+2024-12-03 10:02:05,121 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,122 - INFO - number of orbitals:  54
+2024-12-03 10:02:05,122 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,122 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,122 - INFO - moving on ...
+2024-12-03 10:02:05,122 - INFO - task UUID: c7049602-5460-4277-8148-d9c66012f8f0...
+2024-12-03 10:02:05,123 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,123 - INFO - number of orbitals:  88
+2024-12-03 10:02:05,123 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,123 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,123 - INFO - moving on ...
+2024-12-03 10:02:05,123 - INFO - parsing ../problem_instances/problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json
+2024-12-03 10:02:05,123 - INFO - problem_instance UUID: 208f2e50-2b56-4e72-815a-cba5cec1264c
+2024-12-03 10:02:05,123 - INFO - problem_instance short name: h2_s_0
+2024-12-03 10:02:05,123 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,123 - INFO - task UUID: f2f09d9f-8328-4d4a-ba91-089f9e56bf0d...
+2024-12-03 10:02:05,124 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,125 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,125 - INFO - number of supporting files: 2
+2024-12-03 10:02:05,125 - INFO - supporting data file UUID: 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.
+2024-12-03 10:02:05,125 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz.
+2024-12-03 10:02:05,125 - INFO - assuming fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz is an FCIDUMP file.
+2024-12-03 10:02:05,131 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,131 - INFO - instance_data_object_uuid 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,131 - INFO - supporting data file UUID: b28fc567-776a-49e9-b537-f885125f2e41.
+2024-12-03 10:02:05,131 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk.
+2024-12-03 10:02:05,131 - INFO - assuming h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:05,131 - INFO - task UUID: 3d5186f9-82b3-4de0-9bc1-242d7bdb678a...
+2024-12-03 10:02:05,132 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,133 - INFO - number of orbitals:  119
+2024-12-03 10:02:05,133 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,133 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,133 - INFO - moving on ...
+2024-12-03 10:02:05,133 - INFO - task UUID: ec0baf59-05f5-49df-b5e5-8f887d822a10...
+2024-12-03 10:02:05,134 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,134 - INFO - number of orbitals:  62
+2024-12-03 10:02:05,134 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,134 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,134 - INFO - moving on ...
+2024-12-03 10:02:05,134 - INFO - parsing ../problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json
+2024-12-03 10:02:05,134 - INFO - problem_instance UUID: a0a07bfe-aac2-4d61-9425-009953899b3b
+2024-12-03 10:02:05,134 - INFO - problem_instance short name: si_h2_singlet_0
+2024-12-03 10:02:05,134 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,134 - INFO - task UUID: 240f7830-f4e1-4301-b0af-ab8936851796...
+2024-12-03 10:02:05,136 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,136 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,136 - INFO - number of supporting files: 2
+2024-12-03 10:02:05,136 - INFO - supporting data file UUID: 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.
+2024-12-03 10:02:05,136 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz.
+2024-12-03 10:02:05,136 - INFO - assuming fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz is an FCIDUMP file.
+2024-12-03 10:02:05,142 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,142 - INFO - instance_data_object_uuid 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,143 - INFO - supporting data file UUID: d08c3329-01e1-46ce-b57b-25dfe315271e.
+2024-12-03 10:02:05,143 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk.
+2024-12-03 10:02:05,143 - INFO - assuming si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:05,143 - INFO - task UUID: 50de76ad-110a-4c09-836a-64cc60c87f9a...
+2024-12-03 10:02:05,144 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,144 - INFO - number of orbitals:  119
+2024-12-03 10:02:05,144 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,144 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,144 - INFO - moving on ...
+2024-12-03 10:02:05,144 - INFO - task UUID: 5e1dcd34-1373-4f34-b9df-d738a8cf4db6...
+2024-12-03 10:02:05,146 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,146 - INFO - number of orbitals:  62
+2024-12-03 10:02:05,146 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,146 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,146 - INFO - moving on ...
+2024-12-03 10:02:05,146 - INFO - parsing ../problem_instances/problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json
+2024-12-03 10:02:05,146 - INFO - problem_instance UUID: a14a1e28-71c5-4e23-bf6e-dd9662a6df58
+2024-12-03 10:02:05,146 - INFO - problem_instance short name: V_0
+2024-12-03 10:02:05,146 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,146 - INFO - task UUID: 0f0c8766-4bf5-4c1e-991a-9dafe9bc8f27...
+2024-12-03 10:02:05,148 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,148 - INFO - number of orbitals:  54
+2024-12-03 10:02:05,148 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,148 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,148 - INFO - moving on ...
+2024-12-03 10:02:05,148 - INFO - task UUID: 338f4b6e-775c-413b-a508-9132659ebbc3...
+2024-12-03 10:02:05,149 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,149 - INFO - number of orbitals:  88
+2024-12-03 10:02:05,149 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,149 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,149 - INFO - moving on ...
+2024-12-03 10:02:05,149 - INFO - parsing ../problem_instances/problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json
+2024-12-03 10:02:05,150 - INFO - problem_instance UUID: e48e7467-1fcd-478b-a599-f4ce881c57b9
+2024-12-03 10:02:05,150 - INFO - problem_instance short name: li_f_0
+2024-12-03 10:02:05,150 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,150 - INFO - task UUID: 80043b93-039c-4d5a-abcb-84b8f25f7abb...
+2024-12-03 10:02:05,151 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,151 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,151 - INFO - number of supporting files: 2
+2024-12-03 10:02:05,151 - INFO - supporting data file UUID: 19cf5a4d-e90f-4ab1-a062-b20089724a63.
+2024-12-03 10:02:05,151 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz.
+2024-12-03 10:02:05,151 - INFO - assuming fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz is an FCIDUMP file.
+2024-12-03 10:02:05,157 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,158 - INFO - instance_data_object_uuid 19cf5a4d-e90f-4ab1-a062-b20089724a63 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,158 - INFO - supporting data file UUID: e04452b6-2617-4dd7-a493-1d3e5e02639a.
+2024-12-03 10:02:05,158 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk.
+2024-12-03 10:02:05,158 - INFO - assuming li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:05,158 - INFO - task UUID: 0485949f-722c-49ee-a748-eec54801f021...
+2024-12-03 10:02:05,159 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,160 - INFO - number of orbitals:  110
+2024-12-03 10:02:05,160 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,160 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,160 - INFO - moving on ...
+2024-12-03 10:02:05,160 - INFO - task UUID: b80345ff-5df9-4fb3-86ab-0a25188b296d...
+2024-12-03 10:02:05,161 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,161 - INFO - number of orbitals:  60
+2024-12-03 10:02:05,161 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,161 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,161 - INFO - moving on ...
+2024-12-03 10:02:05,161 - INFO - parsing ../problem_instances/problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json
+2024-12-03 10:02:05,162 - INFO - problem_instance UUID: 5524b5e5-adba-4322-9808-69e75e4335b2
+2024-12-03 10:02:05,162 - INFO - problem_instance short name: h3_c_o_h_0
+2024-12-03 10:02:05,162 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,162 - INFO - task UUID: fc3586af-0290-4a4a-81e1-422a1d331a09...
+2024-12-03 10:02:05,163 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,163 - INFO - number of orbitals:  48
+2024-12-03 10:02:05,163 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,163 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,163 - INFO - moving on ...
+2024-12-03 10:02:05,163 - INFO - task UUID: 7ecc9a42-2b18-4179-81ec-583598fa579b...
+2024-12-03 10:02:05,164 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,164 - INFO - number of orbitals:  116
+2024-12-03 10:02:05,165 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,165 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,165 - INFO - moving on ...
+2024-12-03 10:02:05,165 - INFO - parsing ../problem_instances/problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json
+2024-12-03 10:02:05,165 - INFO - problem_instance UUID: 11c8be98-d9c9-40ea-8d88-ea8c555028f6
+2024-12-03 10:02:05,165 - INFO - problem_instance short name: Mn_1
+2024-12-03 10:02:05,165 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,165 - INFO - task UUID: 9d82f7d4-165d-4499-8add-361a770d1d44...
+2024-12-03 10:02:05,166 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,166 - INFO - number of orbitals:  54
+2024-12-03 10:02:05,166 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,166 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,166 - INFO - moving on ...
+2024-12-03 10:02:05,166 - INFO - task UUID: 29eecba9-3d4d-4672-8b19-475f53b2f1be...
+2024-12-03 10:02:05,167 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,167 - INFO - number of orbitals:  88
+2024-12-03 10:02:05,167 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,168 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,168 - INFO - moving on ...
+2024-12-03 10:02:05,168 - INFO - parsing ../problem_instances/problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json
+2024-12-03 10:02:05,168 - INFO - problem_instance UUID: 2e61ba35-b6b0-42b5-b3e8-d25bd83145ba
+2024-12-03 10:02:05,168 - INFO - problem_instance short name: p2_0
+2024-12-03 10:02:05,168 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,168 - INFO - task UUID: 084acde0-d1c7-4721-aa45-acb4832e0998...
+2024-12-03 10:02:05,169 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,169 - INFO - number of orbitals:  36
+2024-12-03 10:02:05,169 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,169 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,169 - INFO - moving on ...
+2024-12-03 10:02:05,169 - INFO - task UUID: e61df0de-0a97-4204-9fb9-3995c30d7999...
+2024-12-03 10:02:05,170 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,170 - INFO - number of orbitals:  118
+2024-12-03 10:02:05,171 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,171 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,171 - INFO - moving on ...
+2024-12-03 10:02:05,171 - INFO - task UUID: 23a06c81-be81-4f88-98ab-9e7030c909ef...
+2024-12-03 10:02:05,172 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,172 - INFO - number of orbitals:  68
+2024-12-03 10:02:05,172 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,172 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,172 - INFO - moving on ...
+2024-12-03 10:02:05,172 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
+2024-12-03 10:02:05,172 - INFO - problem_instance UUID: 3d3b9e8a-7842-4ca1-bd82-eddb9804972d
+2024-12-03 10:02:05,172 - INFO - problem_instance short name: planted_solution_0001
+2024-12-03 10:02:05,172 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,172 - INFO - task UUID: be3812d3-5975-4736-8a23-96d64e50e66a...
+2024-12-03 10:02:05,173 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,173 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,173 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,173 - INFO - supporting data file UUID: 3add17d8-cb86-4ae5-8474-96d272269d80.
+2024-12-03 10:02:05,173 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz.
+2024-12-03 10:02:05,174 - INFO - assuming fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz is an FCIDUMP file.
+2024-12-03 10:02:05,179 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,179 - INFO - instance_data_object_uuid 3add17d8-cb86-4ae5-8474-96d272269d80 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,179 - INFO - parsing ../problem_instances/problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json
+2024-12-03 10:02:05,180 - INFO - problem_instance UUID: d712afaf-6ec4-42d9-b5fd-1edee3ec1046
+2024-12-03 10:02:05,180 - INFO - problem_instance short name: O_1
+2024-12-03 10:02:05,180 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,180 - INFO - task UUID: 752966e5-7de7-4506-82ae-6b22cd54b1c1...
+2024-12-03 10:02:05,181 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,181 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,181 - INFO - number of supporting files: 2
+2024-12-03 10:02:05,181 - INFO - supporting data file UUID: 0767fb16-25bd-4f1c-b134-6b536191b36e.
+2024-12-03 10:02:05,181 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz.
+2024-12-03 10:02:05,181 - INFO - assuming fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz is an FCIDUMP file.
+2024-12-03 10:02:05,187 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,187 - INFO - instance_data_object_uuid 0767fb16-25bd-4f1c-b134-6b536191b36e is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,187 - INFO - supporting data file UUID: db942588-339b-4fb6-a293-f853ebb812d7.
+2024-12-03 10:02:05,187 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk.
+2024-12-03 10:02:05,188 - INFO - assuming O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:05,188 - INFO - task UUID: 64122cc6-e1bb-4c11-8d00-2189d27194f1...
+2024-12-03 10:02:05,189 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,189 - INFO - number of orbitals:  79
+2024-12-03 10:02:05,189 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,189 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,189 - INFO - moving on ...
+2024-12-03 10:02:05,189 - INFO - task UUID: f9bdbb3b-91b6-43f3-93ca-bef1e10d3835...
+2024-12-03 10:02:05,190 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,190 - INFO - number of orbitals:  45
+2024-12-03 10:02:05,190 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,190 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,190 - INFO - moving on ...
+2024-12-03 10:02:05,190 - INFO - parsing ../problem_instances/problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json
+2024-12-03 10:02:05,191 - INFO - problem_instance UUID: 67f72316-2262-44fb-8c0a-e159e1cd0cf0
+2024-12-03 10:02:05,191 - INFO - problem_instance short name: Sc_0
+2024-12-03 10:02:05,191 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,191 - INFO - task UUID: fb87d637-aaab-4e8f-8898-4ecca8bd0fe0...
+2024-12-03 10:02:05,192 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,192 - INFO - number of orbitals:  54
+2024-12-03 10:02:05,192 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,192 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,192 - INFO - moving on ...
+2024-12-03 10:02:05,192 - INFO - task UUID: 96c6a0d7-8a1e-4189-a934-833b80ade346...
+2024-12-03 10:02:05,193 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,193 - INFO - number of orbitals:  135
+2024-12-03 10:02:05,193 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,193 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,193 - INFO - moving on ...
+2024-12-03 10:02:05,193 - INFO - task UUID: dc1da839-0ccc-434c-bf9c-a3874ffc3b1c...
+2024-12-03 10:02:05,194 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,195 - INFO - number of orbitals:  88
+2024-12-03 10:02:05,195 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,195 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,195 - INFO - moving on ...
+2024-12-03 10:02:05,195 - INFO - parsing ../problem_instances/problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json
+2024-12-03 10:02:05,195 - INFO - problem_instance UUID: 0c1dfb55-f021-409a-80b1-79c8c2908095
+2024-12-03 10:02:05,195 - INFO - problem_instance short name: si2_h6_0
+2024-12-03 10:02:05,195 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,195 - INFO - task UUID: 109f95c5-8561-458c-8f41-72be596b87e6...
+2024-12-03 10:02:05,196 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,196 - INFO - number of orbitals:  66
+2024-12-03 10:02:05,196 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,196 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,196 - INFO - moving on ...
+2024-12-03 10:02:05,196 - INFO - parsing ../problem_instances/problem_instance.cr_dimer.8ed1a800-a4c6-4bff-a6de-cb220554c42f.json
+2024-12-03 10:02:05,196 - INFO - problem_instance UUID: 8ed1a800-a4c6-4bff-a6de-cb220554c42f
+2024-12-03 10:02:05,197 - INFO - problem_instance short name: cr_dimer
+2024-12-03 10:02:05,197 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,197 - INFO - task UUID: 9030e9c9-0323-413c-a98e-aba16b180ba7...
+2024-12-03 10:02:05,197 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,197 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,197 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,198 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,198 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,198 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,199 - INFO - supporting data file UUID: 3092dd74-660d-4c7a-9d43-16d1436e084b.
+2024-12-03 10:02:05,199 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz.
+2024-12-03 10:02:05,199 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz is an FCIDUMP file.
+2024-12-03 10:02:05,204 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,205 - INFO - instance_data_object_uuid 3092dd74-660d-4c7a-9d43-16d1436e084b is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,205 - INFO - task UUID: c7c653b0-4440-4a36-a66b-8b81a9a351c7...
+2024-12-03 10:02:05,205 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,205 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,205 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,206 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,207 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,207 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,207 - INFO - supporting data file UUID: 96843098-e69d-4d1f-8a88-5b24826f7390.
+2024-12-03 10:02:05,207 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz.
+2024-12-03 10:02:05,207 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz is an FCIDUMP file.
+2024-12-03 10:02:05,213 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,213 - INFO - instance_data_object_uuid 96843098-e69d-4d1f-8a88-5b24826f7390 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,213 - INFO - task UUID: 82f35801-6276-4090-a9aa-b821d94708d4...
+2024-12-03 10:02:05,213 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,213 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,213 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,214 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,215 - INFO - number of orbitals:  68
+2024-12-03 10:02:05,215 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,215 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,215 - INFO - moving on ...
+2024-12-03 10:02:05,215 - INFO - task UUID: 362386c9-f0c2-483e-a64d-52208ab9bbc1...
+2024-12-03 10:02:05,215 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,215 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,215 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,216 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,217 - INFO - number of orbitals:  76
+2024-12-03 10:02:05,217 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,217 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,217 - INFO - moving on ...
+2024-12-03 10:02:05,217 - INFO - task UUID: 61ad4cfe-b057-4dd8-bd06-ed56347745c1...
+2024-12-03 10:02:05,217 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,217 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,217 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,218 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,219 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,219 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,219 - INFO - supporting data file UUID: cdf017c4-7c30-4274-9567-f5e55a6ba857.
+2024-12-03 10:02:05,219 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz.
+2024-12-03 10:02:05,219 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz is an FCIDUMP file.
+2024-12-03 10:02:05,225 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,226 - INFO - instance_data_object_uuid cdf017c4-7c30-4274-9567-f5e55a6ba857 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,226 - INFO - task UUID: fc25a232-d249-4e1c-a9ec-360cab33f779...
+2024-12-03 10:02:05,226 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,226 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,226 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,228 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,228 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,228 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,228 - INFO - supporting data file UUID: d9341cde-90e8-4d1e-beb2-4e40246d31ce.
+2024-12-03 10:02:05,228 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz.
+2024-12-03 10:02:05,229 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz is an FCIDUMP file.
+2024-12-03 10:02:05,234 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,235 - INFO - instance_data_object_uuid d9341cde-90e8-4d1e-beb2-4e40246d31ce is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,235 - INFO - task UUID: b99ec02f-b46a-43fe-8a87-1b3286e072d8...
+2024-12-03 10:02:05,235 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,235 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,235 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,236 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,237 - INFO - number of orbitals:  68
+2024-12-03 10:02:05,237 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,237 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,237 - INFO - moving on ...
+2024-12-03 10:02:05,237 - INFO - task UUID: 8874bf11-f594-41df-b8a0-d2a7441904a1...
+2024-12-03 10:02:05,237 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,237 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,237 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,238 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,239 - INFO - number of orbitals:  76
+2024-12-03 10:02:05,239 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,239 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,239 - INFO - moving on ...
+2024-12-03 10:02:05,239 - INFO - task UUID: 202e6184-1e7d-4c02-a82a-f588b6abf809...
+2024-12-03 10:02:05,239 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,240 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,240 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,241 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,241 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,241 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,241 - INFO - supporting data file UUID: 67acc90d-1a9e-49a7-98a1-8ca643dca272.
+2024-12-03 10:02:05,241 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz.
+2024-12-03 10:02:05,241 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz is an FCIDUMP file.
+2024-12-03 10:02:05,254 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,254 - INFO - instance_data_object_uuid 67acc90d-1a9e-49a7-98a1-8ca643dca272 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,254 - INFO - task UUID: 7c8f0a36-cda5-4b33-bb46-4e58a15b37a1...
+2024-12-03 10:02:05,254 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,254 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,254 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,256 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,256 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,256 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,257 - INFO - supporting data file UUID: 01d526fb-276e-4369-85d4-66a553a1d02e.
+2024-12-03 10:02:05,257 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz.
+2024-12-03 10:02:05,257 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz is an FCIDUMP file.
+2024-12-03 10:02:05,262 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,263 - INFO - instance_data_object_uuid 01d526fb-276e-4369-85d4-66a553a1d02e is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,263 - INFO - task UUID: cbab5937-5e2f-4f3f-819e-ede8b66d7238...
+2024-12-03 10:02:05,263 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,263 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,263 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,264 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,265 - INFO - number of orbitals:  68
+2024-12-03 10:02:05,265 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,265 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,265 - INFO - moving on ...
+2024-12-03 10:02:05,265 - INFO - task UUID: c28e09e1-5983-42f7-9ecb-b271438ebcc8...
+2024-12-03 10:02:05,265 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,265 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,265 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,266 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,267 - INFO - number of orbitals:  76
+2024-12-03 10:02:05,267 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,267 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,267 - INFO - moving on ...
+2024-12-03 10:02:05,267 - INFO - parsing ../problem_instances/problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json
+2024-12-03 10:02:05,267 - INFO - problem_instance UUID: 02a8c4e9-9d15-4742-b4cc-7f47f69da0e5
+2024-12-03 10:02:05,267 - INFO - problem_instance short name: Cr_1
+2024-12-03 10:02:05,267 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,267 - INFO - task UUID: b24b71b9-971a-4aca-9fc0-7198d16ca9ed...
+2024-12-03 10:02:05,268 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,269 - INFO - number of orbitals:  54
+2024-12-03 10:02:05,269 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,269 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,269 - INFO - moving on ...
+2024-12-03 10:02:05,269 - INFO - task UUID: e604a906-55fa-4b3f-bf17-c24a30312b84...
+2024-12-03 10:02:05,270 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,270 - INFO - number of orbitals:  135
+2024-12-03 10:02:05,270 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,270 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,270 - INFO - moving on ...
+2024-12-03 10:02:05,270 - INFO - task UUID: f4b120e9-acd0-4c7c-89e2-cc082f52f5cf...
+2024-12-03 10:02:05,271 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,271 - INFO - number of orbitals:  88
+2024-12-03 10:02:05,271 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,271 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,271 - INFO - moving on ...
+2024-12-03 10:02:05,271 - INFO - parsing ../problem_instances/problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
+2024-12-03 10:02:05,272 - INFO - problem_instance UUID: 664ec8e4-09d5-41cc-6266-ddb26219366f
+2024-12-03 10:02:05,272 - INFO - problem_instance short name: mo_n2
+2024-12-03 10:02:05,272 - INFO - contains 4 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,272 - INFO - task UUID: 00ba4917-d66a-4335-819f-43390dfc9929...
+2024-12-03 10:02:05,272 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,272 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,272 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,273 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,274 - INFO - number of orbitals:  31
+2024-12-03 10:02:05,274 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,274 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,274 - INFO - moving on ...
+2024-12-03 10:02:05,274 - INFO - task UUID: b9cc699a-80f8-4280-9731-23dee4d5a6a5...
+2024-12-03 10:02:05,274 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,274 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,274 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,275 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,276 - INFO - number of orbitals:  46
+2024-12-03 10:02:05,276 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,276 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,276 - INFO - moving on ...
+2024-12-03 10:02:05,276 - INFO - task UUID: dfd78a05-437d-4667-88d7-7e2a3384b816...
+2024-12-03 10:02:05,276 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,276 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,276 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,277 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,278 - INFO - number of orbitals:  46
+2024-12-03 10:02:05,278 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,278 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,278 - INFO - moving on ...
+2024-12-03 10:02:05,278 - INFO - task UUID: 35c1aee4-4ef3-4e18-bc2a-377cf45e8fa1...
+2024-12-03 10:02:05,278 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,278 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,278 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,279 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,280 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,280 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,280 - INFO - supporting data file UUID: 77c12db8-c32e-4f88-8552-9762a0fff763.
+2024-12-03 10:02:05,280 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz.
+2024-12-03 10:02:05,280 - INFO - assuming fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz is an FCIDUMP file.
+2024-12-03 10:02:05,286 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,286 - INFO - instance_data_object_uuid 77c12db8-c32e-4f88-8552-9762a0fff763 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,286 - INFO - parsing ../problem_instances/problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json
+2024-12-03 10:02:05,286 - INFO - problem_instance UUID: e3e78b41-577d-4536-a63f-7e968eeb6493
+2024-12-03 10:02:05,286 - INFO - problem_instance short name: f2_0
+2024-12-03 10:02:05,286 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,286 - INFO - task UUID: 94fc2317-29af-43a1-aaec-dade9850ca27...
+2024-12-03 10:02:05,288 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,288 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,288 - INFO - number of supporting files: 2
+2024-12-03 10:02:05,288 - INFO - supporting data file UUID: ac269a87-2bc4-458e-8f4a-64f524c77044.
+2024-12-03 10:02:05,288 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz.
+2024-12-03 10:02:05,288 - INFO - assuming fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz is an FCIDUMP file.
+2024-12-03 10:02:05,294 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,294 - INFO - instance_data_object_uuid ac269a87-2bc4-458e-8f4a-64f524c77044 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,294 - INFO - supporting data file UUID: 6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.
+2024-12-03 10:02:05,294 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk.
+2024-12-03 10:02:05,294 - INFO - assuming f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:05,294 - INFO - task UUID: fa8e83f2-cec5-4609-9b77-d713608a6b53...
+2024-12-03 10:02:05,295 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,296 - INFO - number of orbitals:  110
+2024-12-03 10:02:05,296 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,296 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,296 - INFO - moving on ...
+2024-12-03 10:02:05,296 - INFO - task UUID: 3fb371ad-c738-40ae-b9ae-80e5bce8f2ac...
+2024-12-03 10:02:05,297 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,297 - INFO - number of orbitals:  60
+2024-12-03 10:02:05,297 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,297 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,297 - INFO - moving on ...
+2024-12-03 10:02:05,297 - INFO - parsing ../problem_instances/problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json
+2024-12-03 10:02:05,297 - INFO - problem_instance UUID: e0f6ed02-6502-454b-bf2c-e7994e0510f4
+2024-12-03 10:02:05,297 - INFO - problem_instance short name: c_h4_0
+2024-12-03 10:02:05,297 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,297 - INFO - task UUID: 443371ce-c80d-450d-b281-ac1c4d5ecc4d...
+2024-12-03 10:02:05,298 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,298 - INFO - number of orbitals:  34
+2024-12-03 10:02:05,299 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,299 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,299 - INFO - moving on ...
+2024-12-03 10:02:05,299 - INFO - task UUID: f936469c-1d1e-4295-a006-84a778c1714c...
+2024-12-03 10:02:05,300 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,300 - INFO - number of orbitals:  86
+2024-12-03 10:02:05,300 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,300 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,300 - INFO - moving on ...
+2024-12-03 10:02:05,300 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
+2024-12-03 10:02:05,300 - INFO - problem_instance UUID: 7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13
+2024-12-03 10:02:05,300 - INFO - problem_instance short name: planted_solution_0005
+2024-12-03 10:02:05,300 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,300 - INFO - task UUID: a41a284c-7baa-438e-9323-532091c7a78f...
+2024-12-03 10:02:05,301 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,301 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,302 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,302 - INFO - supporting data file UUID: 0ddeaaab-a6ef-436b-8189-290afa6408ea.
+2024-12-03 10:02:05,302 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz.
+2024-12-03 10:02:05,302 - INFO - assuming fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz is an FCIDUMP file.
+2024-12-03 10:02:05,307 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,308 - INFO - instance_data_object_uuid 0ddeaaab-a6ef-436b-8189-290afa6408ea is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,308 - INFO - parsing ../problem_instances/problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json
+2024-12-03 10:02:05,308 - INFO - problem_instance UUID: 0b91f99e-8de5-415d-a78e-f80e45d621ca
+2024-12-03 10:02:05,308 - INFO - problem_instance short name: TiO_0
+2024-12-03 10:02:05,308 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,308 - INFO - task UUID: 84aa9e2d-18e6-4689-9274-28e89ef44080...
+2024-12-03 10:02:05,309 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,310 - INFO - number of orbitals:  76
+2024-12-03 10:02:05,310 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,310 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,310 - INFO - moving on ...
+2024-12-03 10:02:05,310 - INFO - parsing ../problem_instances/problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json
+2024-12-03 10:02:05,310 - INFO - problem_instance UUID: 586ce6a9-1876-459e-9b6c-be8bb1c4d1a5
+2024-12-03 10:02:05,310 - INFO - problem_instance short name: h_cl_0
+2024-12-03 10:02:05,310 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,310 - INFO - task UUID: fa3bc2a8-8067-4088-909a-2ddfa655ebfb...
+2024-12-03 10:02:05,311 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,311 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,311 - INFO - number of supporting files: 2
+2024-12-03 10:02:05,312 - INFO - supporting data file UUID: 5373214f-f344-4bdb-8840-5acf3b4c07c2.
+2024-12-03 10:02:05,312 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz.
+2024-12-03 10:02:05,312 - INFO - assuming fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz is an FCIDUMP file.
+2024-12-03 10:02:05,317 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,318 - INFO - instance_data_object_uuid 5373214f-f344-4bdb-8840-5acf3b4c07c2 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,318 - INFO - supporting data file UUID: 9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.
+2024-12-03 10:02:05,318 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk.
+2024-12-03 10:02:05,318 - INFO - assuming h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:05,318 - INFO - task UUID: 8f39fc4f-91dc-4f67-ab5c-00e8ffc866c4...
+2024-12-03 10:02:05,319 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,319 - INFO - number of orbitals:  89
+2024-12-03 10:02:05,319 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,319 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,319 - INFO - moving on ...
+2024-12-03 10:02:05,319 - INFO - task UUID: f0637f33-3c53-4f01-8cf7-cfd9c6f39a51...
+2024-12-03 10:02:05,321 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,321 - INFO - number of orbitals:  48
+2024-12-03 10:02:05,321 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,321 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,321 - INFO - moving on ...
+2024-12-03 10:02:05,321 - INFO - parsing ../problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json
+2024-12-03 10:02:05,321 - INFO - problem_instance UUID: b1c5ac4e-9b94-4e89-9557-da2026933172
+2024-12-03 10:02:05,321 - INFO - problem_instance short name: c2_h6_0
+2024-12-03 10:02:05,321 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,321 - INFO - task UUID: 15a25e30-cba9-4f63-80a6-ef95a8c79d41...
+2024-12-03 10:02:05,322 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,322 - INFO - number of orbitals:  58
+2024-12-03 10:02:05,322 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,322 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,323 - INFO - moving on ...
+2024-12-03 10:02:05,323 - INFO - parsing ../problem_instances/problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json
+2024-12-03 10:02:05,323 - INFO - problem_instance UUID: 05abb33d-ecea-406f-8832-31a814b26dfd
+2024-12-03 10:02:05,323 - INFO - problem_instance short name: Fe_0
+2024-12-03 10:02:05,323 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,323 - INFO - task UUID: 5b8f4746-a08b-4ec5-92e2-ce55cc2fdb75...
+2024-12-03 10:02:05,324 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,324 - INFO - number of orbitals:  54
+2024-12-03 10:02:05,324 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,324 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,324 - INFO - moving on ...
+2024-12-03 10:02:05,324 - INFO - task UUID: c63f5f9b-ee73-4887-949b-dd1e74c31874...
+2024-12-03 10:02:05,325 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,325 - INFO - number of orbitals:  88
+2024-12-03 10:02:05,325 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,325 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,326 - INFO - moving on ...
+2024-12-03 10:02:05,326 - INFO - parsing ../problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json
+2024-12-03 10:02:05,326 - INFO - problem_instance UUID: 3f141f05-532b-478d-b38a-2ae07baadc88
+2024-12-03 10:02:05,326 - INFO - problem_instance short name: na_cl_0
+2024-12-03 10:02:05,326 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,326 - INFO - task UUID: da831b60-89ce-4c01-96f9-c9f8a4512aab...
+2024-12-03 10:02:05,327 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,327 - INFO - number of orbitals:  36
+2024-12-03 10:02:05,327 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,327 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,327 - INFO - moving on ...
+2024-12-03 10:02:05,327 - INFO - task UUID: a2f9649f-0f47-4a5d-a6a7-b0bebc848797...
+2024-12-03 10:02:05,328 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,328 - INFO - number of orbitals:  118
+2024-12-03 10:02:05,328 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,328 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,329 - INFO - moving on ...
+2024-12-03 10:02:05,329 - INFO - task UUID: 01ec60f7-d38a-4c33-a498-659a388e10ee...
+2024-12-03 10:02:05,329 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,330 - INFO - number of orbitals:  68
+2024-12-03 10:02:05,330 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,330 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,330 - INFO - moving on ...
+2024-12-03 10:02:05,330 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
+2024-12-03 10:02:05,330 - INFO - problem_instance UUID: 00043d56-ed63-4266-907c-99c95c51b9db
+2024-12-03 10:02:05,330 - INFO - problem_instance short name: planted_solution_0002
+2024-12-03 10:02:05,330 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,330 - INFO - task UUID: 0deae366-42de-4081-914d-db85c6b47168...
+2024-12-03 10:02:05,331 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,331 - INFO - number of orbitals:  69
+2024-12-03 10:02:05,331 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,331 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,331 - INFO - moving on ...
+2024-12-03 10:02:05,332 - INFO - parsing ../problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json
+2024-12-03 10:02:05,332 - INFO - problem_instance UUID: edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76
+2024-12-03 10:02:05,332 - INFO - problem_instance short name: na2_0
+2024-12-03 10:02:05,332 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,332 - INFO - task UUID: 4fb7e994-8e7a-4acd-86d4-bb52db824cfc...
+2024-12-03 10:02:05,333 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,333 - INFO - number of orbitals:  36
+2024-12-03 10:02:05,333 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,333 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,333 - INFO - moving on ...
+2024-12-03 10:02:05,333 - INFO - task UUID: f96de7fe-5c88-4083-8c48-72bc094cccfd...
+2024-12-03 10:02:05,334 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,334 - INFO - number of orbitals:  118
+2024-12-03 10:02:05,334 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,334 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,334 - INFO - moving on ...
+2024-12-03 10:02:05,334 - INFO - task UUID: 620e9ff4-07bf-4767-9237-d39aa659b8e5...
+2024-12-03 10:02:05,335 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,336 - INFO - number of orbitals:  68
+2024-12-03 10:02:05,336 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,336 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,336 - INFO - moving on ...
+2024-12-03 10:02:05,336 - INFO - parsing ../problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json
+2024-12-03 10:02:05,336 - INFO - problem_instance UUID: 7ca1486c-06a5-47c1-b8ab-eab491ffc68b
+2024-12-03 10:02:05,336 - INFO - problem_instance short name: c_h2_singlet_0
+2024-12-03 10:02:05,336 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,336 - INFO - task UUID: 5f0ac7ac-1dcc-46a6-bfa0-6e76c73a0bdd...
+2024-12-03 10:02:05,337 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,337 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,337 - INFO - number of supporting files: 2
+2024-12-03 10:02:05,337 - INFO - supporting data file UUID: 290cfb48-dbdd-4915-bbaf-b0bc69fa070c.
+2024-12-03 10:02:05,337 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz.
+2024-12-03 10:02:05,337 - INFO - assuming fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz is an FCIDUMP file.
+2024-12-03 10:02:05,343 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,343 - INFO - instance_data_object_uuid 290cfb48-dbdd-4915-bbaf-b0bc69fa070c is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,344 - INFO - supporting data file UUID: c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.
+2024-12-03 10:02:05,344 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk.
+2024-12-03 10:02:05,344 - INFO - assuming c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:05,344 - INFO - task UUID: 6a16e45d-545d-4827-9617-3c83fb323a97...
+2024-12-03 10:02:05,345 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,345 - INFO - number of orbitals:  115
+2024-12-03 10:02:05,345 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,345 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,345 - INFO - moving on ...
+2024-12-03 10:02:05,345 - INFO - task UUID: 8fa0ddcf-9b98-4144-8250-522f38c28b02...
+2024-12-03 10:02:05,346 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,347 - INFO - number of orbitals:  58
+2024-12-03 10:02:05,347 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,347 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,347 - INFO - moving on ...
+2024-12-03 10:02:05,347 - INFO - parsing ../problem_instances/problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json
+2024-12-03 10:02:05,347 - INFO - problem_instance UUID: 25fd617b-8e7f-4422-9e97-cc3f6b0d3876
+2024-12-03 10:02:05,347 - INFO - problem_instance short name: h2_c_o_0
+2024-12-03 10:02:05,347 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,347 - INFO - task UUID: d58cb72b-e144-4164-aec0-309aaef6394c...
+2024-12-03 10:02:05,348 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,348 - INFO - number of orbitals:  38
+2024-12-03 10:02:05,348 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,348 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,348 - INFO - moving on ...
+2024-12-03 10:02:05,348 - INFO - task UUID: ed09e1bf-40f3-4bf0-b9c7-7bb1990c5cae...
+2024-12-03 10:02:05,349 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,350 - INFO - number of orbitals:  88
+2024-12-03 10:02:05,350 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,350 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,350 - INFO - moving on ...
+2024-12-03 10:02:05,350 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
+2024-12-03 10:02:05,350 - INFO - problem_instance UUID: e0adafc5-789e-43e6-8f9e-e718da28de3a
+2024-12-03 10:02:05,350 - INFO - problem_instance short name: planted_solution_0004
+2024-12-03 10:02:05,350 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,350 - INFO - task UUID: c9809448-2f3d-40d4-858d-6288a4703af4...
+2024-12-03 10:02:05,351 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,351 - INFO - number of orbitals:  70
+2024-12-03 10:02:05,351 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,351 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,351 - INFO - moving on ...
+2024-12-03 10:02:05,351 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
+2024-12-03 10:02:05,352 - INFO - problem_instance UUID: 8db449b1-265b-4a66-b965-a2b4833a88d1
+2024-12-03 10:02:05,352 - INFO - problem_instance short name: planted_solution_0009
+2024-12-03 10:02:05,352 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,352 - INFO - task UUID: 8f373cb0-952d-48c6-a871-8a10e52e7c19...
+2024-12-03 10:02:05,353 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,353 - INFO - number of orbitals:  69
+2024-12-03 10:02:05,353 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,353 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,353 - INFO - moving on ...
+2024-12-03 10:02:05,353 - INFO - parsing ../problem_instances/problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json
+2024-12-03 10:02:05,353 - INFO - problem_instance UUID: 2140edd4-8eb3-4270-b753-278334998e3d
+2024-12-03 10:02:05,353 - INFO - problem_instance short name: CrO_0
+2024-12-03 10:02:05,353 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,353 - INFO - task UUID: e0101b06-dfd6-4caa-8580-a9815b225204...
+2024-12-03 10:02:05,354 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,354 - INFO - number of orbitals:  76
+2024-12-03 10:02:05,355 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,355 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,355 - INFO - moving on ...
+2024-12-03 10:02:05,355 - INFO - parsing ../problem_instances/problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json
+2024-12-03 10:02:05,355 - INFO - problem_instance UUID: 1c3155e0-3679-4eff-bed0-57a1082672c3
+2024-12-03 10:02:05,355 - INFO - problem_instance short name: c_o_0
+2024-12-03 10:02:05,355 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,355 - INFO - task UUID: 02588640-a5ae-48e6-b28b-f6759886ab70...
+2024-12-03 10:02:05,356 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,356 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,356 - INFO - number of supporting files: 2
+2024-12-03 10:02:05,356 - INFO - supporting data file UUID: 5de3dbbd-1d79-45c9-ac75-4140ae123baa.
+2024-12-03 10:02:05,356 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz.
+2024-12-03 10:02:05,356 - INFO - assuming fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz is an FCIDUMP file.
+2024-12-03 10:02:05,362 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,362 - INFO - instance_data_object_uuid 5de3dbbd-1d79-45c9-ac75-4140ae123baa is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,362 - INFO - supporting data file UUID: b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.
+2024-12-03 10:02:05,362 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk.
+2024-12-03 10:02:05,362 - INFO - assuming c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:05,362 - INFO - task UUID: 7ea61c79-c0e5-453b-8fd0-b176cb8821a7...
+2024-12-03 10:02:05,363 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,364 - INFO - number of orbitals:  110
+2024-12-03 10:02:05,364 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,364 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,364 - INFO - moving on ...
+2024-12-03 10:02:05,364 - INFO - task UUID: a92f6594-5ccc-4385-9cb5-8c21b4407dcf...
+2024-12-03 10:02:05,365 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,365 - INFO - number of orbitals:  60
+2024-12-03 10:02:05,365 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,365 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,365 - INFO - moving on ...
+2024-12-03 10:02:05,365 - INFO - parsing ../problem_instances/problem_instance.benzene.f377cc27-366a-45af-b45a-c8478e4b6199.json
+2024-12-03 10:02:05,365 - INFO - problem_instance UUID: f377cc27-366a-45af-b45a-c8478e4b6199
+2024-12-03 10:02:05,365 - INFO - problem_instance short name: benzene
+2024-12-03 10:02:05,365 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,365 - INFO - task UUID: b86457a4-abf4-43c9-9c08-2397e95b7c0f...
+2024-12-03 10:02:05,365 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,365 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,366 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,367 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,367 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,367 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,367 - INFO - supporting data file UUID: 4c655f65-1899-469c-975a-a3caec750697.
+2024-12-03 10:02:05,367 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz.
+2024-12-03 10:02:05,367 - INFO - assuming FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz is an FCIDUMP file.
+2024-12-03 10:02:05,373 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,373 - INFO - instance_data_object_uuid 4c655f65-1899-469c-975a-a3caec750697 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,373 - INFO - task UUID: 7148b36a-0571-4a41-9239-19a97339f68a...
+2024-12-03 10:02:05,373 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,373 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,373 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,375 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,375 - INFO - number of orbitals:  108
+2024-12-03 10:02:05,375 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,375 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,375 - INFO - moving on ...
+2024-12-03 10:02:05,375 - INFO - parsing ../problem_instances/problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json
+2024-12-03 10:02:05,376 - INFO - problem_instance UUID: bcc86483-2a7e-4271-b6fc-238ef5e682f6
+2024-12-03 10:02:05,376 - INFO - problem_instance short name: VO_0
+2024-12-03 10:02:05,376 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,376 - INFO - task UUID: 63c089b2-1940-4301-89d6-93ecc98c07f1...
+2024-12-03 10:02:05,377 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,377 - INFO - number of orbitals:  76
+2024-12-03 10:02:05,377 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,377 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,377 - INFO - moving on ...
+2024-12-03 10:02:05,377 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
+2024-12-03 10:02:05,377 - INFO - problem_instance UUID: bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8
+2024-12-03 10:02:05,377 - INFO - problem_instance short name: planted_solution_0010
+2024-12-03 10:02:05,377 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,378 - INFO - task UUID: 7cc1ed5c-0dcb-4315-9e51-2ae94b5cdd02...
+2024-12-03 10:02:05,379 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,379 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,379 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,379 - INFO - supporting data file UUID: eea867d0-285e-462d-94ab-15579c782be7.
+2024-12-03 10:02:05,379 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz.
+2024-12-03 10:02:05,379 - INFO - assuming fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz is an FCIDUMP file.
+2024-12-03 10:02:05,385 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,385 - INFO - instance_data_object_uuid eea867d0-285e-462d-94ab-15579c782be7 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,385 - INFO - parsing ../problem_instances/problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json
+2024-12-03 10:02:05,385 - INFO - problem_instance UUID: 9bd9cde6-6daa-441a-984e-ae1c1c051e91
+2024-12-03 10:02:05,385 - INFO - problem_instance short name: n2_0
+2024-12-03 10:02:05,385 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,385 - INFO - task UUID: b9c35349-927d-47d5-8e0c-e054bbf4e4e0...
+2024-12-03 10:02:05,387 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,387 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,387 - INFO - number of supporting files: 2
+2024-12-03 10:02:05,387 - INFO - supporting data file UUID: 60c52c22-d27a-4544-8b9c-6022507611f9.
+2024-12-03 10:02:05,387 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz.
+2024-12-03 10:02:05,387 - INFO - assuming fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz is an FCIDUMP file.
+2024-12-03 10:02:05,393 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,393 - INFO - instance_data_object_uuid 60c52c22-d27a-4544-8b9c-6022507611f9 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,393 - INFO - supporting data file UUID: a107e4ce-0b43-437a-8c59-c2c249d1798d.
+2024-12-03 10:02:05,393 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk.
+2024-12-03 10:02:05,393 - INFO - assuming n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:05,393 - INFO - task UUID: 9eed79e4-b195-4474-b280-fe9166a7a241...
+2024-12-03 10:02:05,394 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,394 - INFO - number of orbitals:  110
+2024-12-03 10:02:05,394 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,394 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,394 - INFO - moving on ...
+2024-12-03 10:02:05,394 - INFO - task UUID: 666185aa-b65d-4f73-8846-ae9693388d9d...
+2024-12-03 10:02:05,395 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,396 - INFO - number of orbitals:  60
+2024-12-03 10:02:05,396 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,396 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,396 - INFO - moving on ...
+2024-12-03 10:02:05,396 - INFO - parsing ../problem_instances/problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
+2024-12-03 10:02:05,396 - INFO - problem_instance UUID: a8895776-3583-4884-fbc7-d6f9df21a7ac
+2024-12-03 10:02:05,396 - INFO - problem_instance short name: fe_red
+2024-12-03 10:02:05,396 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,396 - INFO - task UUID: 4970c526-817f-4c04-8d7e-797526d5948d...
+2024-12-03 10:02:05,396 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,396 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,396 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,397 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,398 - INFO - number of orbitals:  45
+2024-12-03 10:02:05,398 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,398 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,398 - INFO - moving on ...
+2024-12-03 10:02:05,398 - INFO - task UUID: d27fb590-4e90-4d5a-bdb8-37fbf22f528b...
+2024-12-03 10:02:05,398 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,398 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,398 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,399 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,400 - INFO - number of orbitals:  53
+2024-12-03 10:02:05,400 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,400 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,400 - INFO - moving on ...
+2024-12-03 10:02:05,400 - INFO - task UUID: a7cd2501-2f67-4fcd-b428-f6620f3596fe...
+2024-12-03 10:02:05,400 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,400 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,400 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,401 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,402 - INFO - number of orbitals:  58
+2024-12-03 10:02:05,402 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,402 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,402 - INFO - moving on ...
+2024-12-03 10:02:05,402 - INFO - task UUID: d3bcc63c-57ad-4346-8290-e36447186440...
+2024-12-03 10:02:05,402 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,402 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,402 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,403 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,404 - INFO - number of orbitals:  44
+2024-12-03 10:02:05,404 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,404 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,404 - INFO - moving on ...
+2024-12-03 10:02:05,404 - INFO - task UUID: 41907f9f-923d-49e3-80a9-519962110ae7...
+2024-12-03 10:02:05,404 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,404 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,404 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,405 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,406 - INFO - number of orbitals:  54
+2024-12-03 10:02:05,406 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,406 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,406 - INFO - moving on ...
+2024-12-03 10:02:05,406 - INFO - task UUID: ad9ceeaf-d7be-46b7-95a9-15bfd33f5022...
+2024-12-03 10:02:05,406 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,406 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,406 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,407 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,408 - INFO - number of orbitals:  55
+2024-12-03 10:02:05,408 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,408 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,408 - INFO - moving on ...
+2024-12-03 10:02:05,408 - INFO - task UUID: adecdd92-73c7-416d-90da-b7a3da7ed50b...
+2024-12-03 10:02:05,408 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,408 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,408 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,409 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,410 - INFO - number of orbitals:  44
+2024-12-03 10:02:05,410 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,410 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,410 - INFO - moving on ...
+2024-12-03 10:02:05,410 - INFO - task UUID: 03c70feb-49b8-4113-831a-05e3ae55c66b...
+2024-12-03 10:02:05,410 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,410 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,410 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,411 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,412 - INFO - number of orbitals:  54
+2024-12-03 10:02:05,412 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,412 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,412 - INFO - moving on ...
+2024-12-03 10:02:05,412 - INFO - task UUID: 0e936335-6370-4587-92f0-02eafaf650ed...
+2024-12-03 10:02:05,412 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,412 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,412 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,413 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,414 - INFO - number of orbitals:  55
+2024-12-03 10:02:05,414 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,414 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,414 - INFO - moving on ...
+2024-12-03 10:02:05,414 - INFO - parsing ../problem_instances/problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json
+2024-12-03 10:02:05,414 - INFO - problem_instance UUID: cc7044d7-28e0-4fe2-bd6b-c9c758da4776
+2024-12-03 10:02:05,414 - INFO - problem_instance short name: h2_o2_0
+2024-12-03 10:02:05,414 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,414 - INFO - task UUID: 85743547-31ba-48ff-b854-220e4b9b620f...
+2024-12-03 10:02:05,415 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,415 - INFO - number of orbitals:  38
+2024-12-03 10:02:05,416 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,416 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,416 - INFO - moving on ...
+2024-12-03 10:02:05,416 - INFO - task UUID: ae328238-7f54-43e2-bf9a-01c60563e578...
+2024-12-03 10:02:05,417 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,417 - INFO - number of orbitals:  88
+2024-12-03 10:02:05,417 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,417 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,417 - INFO - moving on ...
+2024-12-03 10:02:05,417 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
+2024-12-03 10:02:05,417 - INFO - problem_instance UUID: 766ba2da-e72a-4e03-a739-f97269026fc4
+2024-12-03 10:02:05,417 - INFO - problem_instance short name: planted_solution_0011
+2024-12-03 10:02:05,417 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,417 - INFO - task UUID: 0021e256-8e13-42db-839d-e9155e8af82c...
+2024-12-03 10:02:05,418 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,418 - INFO - number of orbitals:  31
+2024-12-03 10:02:05,418 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,418 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,419 - INFO - moving on ...
+2024-12-03 10:02:05,419 - INFO - parsing ../problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-03 10:02:05,419 - INFO - problem_instance UUID: 7437abf0-1394-47ce-9218-d181f1732112
+2024-12-03 10:02:05,419 - INFO - problem_instance short name: ScO_0
+2024-12-03 10:02:05,419 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,419 - INFO - task UUID: 9fa4fc3a-b0b9-4eaa-99ee-0469ae5a511d...
+2024-12-03 10:02:05,420 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,420 - INFO - number of orbitals:  76
+2024-12-03 10:02:05,420 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,420 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,420 - INFO - moving on ...
+2024-12-03 10:02:05,420 - INFO - parsing ../problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-03 10:02:05,420 - INFO - problem_instance UUID: c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7
+2024-12-03 10:02:05,420 - INFO - problem_instance short name: Sc_1
+2024-12-03 10:02:05,420 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,420 - INFO - task UUID: ca6f7678-0952-4fe4-83fe-c4455a682132...
+2024-12-03 10:02:05,421 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,421 - INFO - number of orbitals:  54
+2024-12-03 10:02:05,422 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,422 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,422 - INFO - moving on ...
+2024-12-03 10:02:05,422 - INFO - task UUID: 10119019-eea2-45c9-a748-e206780c4235...
+2024-12-03 10:02:05,423 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,423 - INFO - number of orbitals:  135
+2024-12-03 10:02:05,423 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,423 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,423 - INFO - moving on ...
+2024-12-03 10:02:05,423 - INFO - task UUID: 78d5e5ba-0b2c-4cfe-92c5-f1c749150015...
+2024-12-03 10:02:05,424 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,424 - INFO - number of orbitals:  88
+2024-12-03 10:02:05,424 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,424 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,424 - INFO - moving on ...
+2024-12-03 10:02:05,424 - INFO - parsing ../problem_instances/problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json
+2024-12-03 10:02:05,424 - INFO - problem_instance UUID: 3301a356-21a9-472b-8021-f02f4d2c9eec
+2024-12-03 10:02:05,424 - INFO - problem_instance short name: li2_0
+2024-12-03 10:02:05,424 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,424 - INFO - task UUID: e7d3b8bd-ff6c-44f6-8a9e-b9b75396cee0...
+2024-12-03 10:02:05,425 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,426 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,426 - INFO - number of supporting files: 2
+2024-12-03 10:02:05,426 - INFO - supporting data file UUID: 243670ee-2d2e-4d90-abc1-16938a04a80b.
+2024-12-03 10:02:05,426 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz.
+2024-12-03 10:02:05,426 - INFO - assuming fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz is an FCIDUMP file.
+2024-12-03 10:02:05,431 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,432 - INFO - instance_data_object_uuid 243670ee-2d2e-4d90-abc1-16938a04a80b is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,432 - INFO - supporting data file UUID: 948cb44e-e229-4be7-ba48-8ee73e042a6a.
+2024-12-03 10:02:05,432 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk.
+2024-12-03 10:02:05,432 - INFO - assuming li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:05,432 - INFO - task UUID: aaa24a30-ade6-44a6-b6aa-51bf54c31eef...
+2024-12-03 10:02:05,433 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,433 - INFO - number of orbitals:  110
+2024-12-03 10:02:05,433 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,433 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,433 - INFO - moving on ...
+2024-12-03 10:02:05,433 - INFO - task UUID: 410cd417-988a-4f7f-99ad-93dda7eacdcb...
+2024-12-03 10:02:05,435 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,435 - INFO - number of orbitals:  60
+2024-12-03 10:02:05,435 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,435 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,435 - INFO - moving on ...
+2024-12-03 10:02:05,435 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
+2024-12-03 10:02:05,435 - INFO - problem_instance UUID: a37c86c0-1937-4f05-83ab-08a5fd104b7e
+2024-12-03 10:02:05,436 - INFO - problem_instance short name: planted_solution_0003
+2024-12-03 10:02:05,436 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,436 - INFO - task UUID: 472bbfb1-c081-4df6-b966-32ce1194ab8c...
+2024-12-03 10:02:05,437 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,437 - INFO - number of orbitals:  31
+2024-12-03 10:02:05,437 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,437 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,437 - INFO - moving on ...
+2024-12-03 10:02:05,437 - INFO - parsing ../problem_instances/problem_instance.ozone.9560107e-f1ad-4480-aa51-ef03edda6e19.json
+2024-12-03 10:02:05,437 - INFO - problem_instance UUID: 9560107e-f1ad-4480-aa51-ef03edda6e19
+2024-12-03 10:02:05,437 - INFO - problem_instance short name: ozone
+2024-12-03 10:02:05,437 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,437 - INFO - task UUID: 881f5275-83eb-470c-80fe-eebb7ced30e9...
+2024-12-03 10:02:05,437 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,437 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,437 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,438 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,439 - INFO - number of orbitals:  42
+2024-12-03 10:02:05,439 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,439 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,439 - INFO - moving on ...
+2024-12-03 10:02:05,439 - INFO - task UUID: e0de65ed-e45e-46e0-a57b-c6ad4efbdafe...
+2024-12-03 10:02:05,439 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,439 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,439 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,440 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,441 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,441 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,441 - INFO - supporting data file UUID: 598f7475-c056-4a46-8d20-5159c73e5d02.
+2024-12-03 10:02:05,441 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz.
+2024-12-03 10:02:05,441 - INFO - assuming FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz is an FCIDUMP file.
+2024-12-03 10:02:05,447 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,447 - INFO - instance_data_object_uuid 598f7475-c056-4a46-8d20-5159c73e5d02 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,447 - INFO - task UUID: 6918e02b-1e04-40bf-a800-1c9ed100d261...
+2024-12-03 10:02:05,447 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,447 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,447 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,449 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,449 - INFO - number of orbitals:  90
+2024-12-03 10:02:05,449 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,449 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,449 - INFO - moving on ...
+2024-12-03 10:02:05,449 - INFO - task UUID: a2ad41b8-37bb-44e1-be3e-df1052952e9c...
+2024-12-03 10:02:05,449 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,450 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,450 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,451 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,451 - INFO - number of orbitals:  42
+2024-12-03 10:02:05,451 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,451 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,451 - INFO - moving on ...
+2024-12-03 10:02:05,452 - INFO - task UUID: b4968ccd-6711-4173-8f80-f16094b3e0cd...
+2024-12-03 10:02:05,452 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,452 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,452 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,453 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,453 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,453 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,453 - INFO - supporting data file UUID: 93698b08-3188-4961-b551-50ac2c1e62b3.
+2024-12-03 10:02:05,453 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz.
+2024-12-03 10:02:05,454 - INFO - assuming FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz is an FCIDUMP file.
+2024-12-03 10:02:05,459 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,460 - INFO - instance_data_object_uuid 93698b08-3188-4961-b551-50ac2c1e62b3 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,460 - INFO - task UUID: ee2925f1-a302-4c21-b33c-5cb30b10270f...
+2024-12-03 10:02:05,460 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,460 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,460 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,461 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,462 - INFO - number of orbitals:  90
+2024-12-03 10:02:05,462 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,462 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,462 - INFO - moving on ...
+2024-12-03 10:02:05,462 - INFO - parsing ../problem_instances/problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
+2024-12-03 10:02:05,462 - INFO - problem_instance UUID: 8a3787cc-d3d0-42a8-d9a9-7de2aed45208
+2024-12-03 10:02:05,462 - INFO - problem_instance short name: mo_n2_pincer
+2024-12-03 10:02:05,462 - INFO - contains 16 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,462 - INFO - task UUID: aaae8d93-cb88-41ee-8f11-c70cc9b0d7fb...
+2024-12-03 10:02:05,463 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,463 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,463 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,464 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,464 - INFO - number of orbitals:  55
+2024-12-03 10:02:05,464 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,465 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,465 - INFO - moving on ...
+2024-12-03 10:02:05,465 - INFO - task UUID: 5547bb48-fac6-4426-91ad-c4853ce421aa...
+2024-12-03 10:02:05,465 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,465 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,465 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,466 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,467 - INFO - number of orbitals:  70
+2024-12-03 10:02:05,467 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,467 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,467 - INFO - moving on ...
+2024-12-03 10:02:05,467 - INFO - task UUID: db75bf65-181b-40c2-b978-26453437c2b0...
+2024-12-03 10:02:05,467 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,467 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,467 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,468 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,469 - INFO - number of orbitals:  55
+2024-12-03 10:02:05,469 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,469 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,469 - INFO - moving on ...
+2024-12-03 10:02:05,469 - INFO - task UUID: ab482d50-9a85-48d9-aa17-83dcbb38614b...
+2024-12-03 10:02:05,469 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,469 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,469 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,470 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,471 - INFO - number of orbitals:  69
+2024-12-03 10:02:05,471 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,471 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,471 - INFO - moving on ...
+2024-12-03 10:02:05,471 - INFO - task UUID: b628f4be-582f-4f23-96eb-c8b9e0005e4a...
+2024-12-03 10:02:05,471 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,471 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,471 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,472 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,473 - INFO - number of orbitals:  31
+2024-12-03 10:02:05,473 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,473 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,473 - INFO - moving on ...
+2024-12-03 10:02:05,473 - INFO - task UUID: c436c481-00d1-49ec-8d0e-0a5e83a8df19...
+2024-12-03 10:02:05,473 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,473 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,473 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,474 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,475 - INFO - number of orbitals:  45
+2024-12-03 10:02:05,475 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,475 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,475 - INFO - moving on ...
+2024-12-03 10:02:05,475 - INFO - task UUID: 349e9cbe-d675-411f-b6b8-be846c27902c...
+2024-12-03 10:02:05,475 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,475 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,475 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,476 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,477 - INFO - number of orbitals:  55
+2024-12-03 10:02:05,477 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,477 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,477 - INFO - moving on ...
+2024-12-03 10:02:05,477 - INFO - task UUID: 3eccbccf-e84a-44b9-b775-cef772cd84f0...
+2024-12-03 10:02:05,477 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,477 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,477 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,478 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,479 - INFO - number of orbitals:  69
+2024-12-03 10:02:05,479 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,479 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,479 - INFO - moving on ...
+2024-12-03 10:02:05,479 - INFO - task UUID: 4c240146-6b8b-4fa5-88e4-41cbd39c8ac3...
+2024-12-03 10:02:05,479 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,479 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,479 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,480 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,481 - INFO - number of orbitals:  31
+2024-12-03 10:02:05,481 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,481 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,481 - INFO - moving on ...
+2024-12-03 10:02:05,481 - INFO - task UUID: c582e543-075c-4fa1-b189-5e7455286d82...
+2024-12-03 10:02:05,481 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,481 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,481 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,482 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,483 - INFO - number of orbitals:  45
+2024-12-03 10:02:05,483 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,483 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,483 - INFO - moving on ...
+2024-12-03 10:02:05,483 - INFO - task UUID: 3fa3940d-8a68-44ae-9223-7346404651e6...
+2024-12-03 10:02:05,483 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,483 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,483 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,484 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,485 - INFO - number of orbitals:  31
+2024-12-03 10:02:05,485 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,485 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,485 - INFO - moving on ...
+2024-12-03 10:02:05,485 - INFO - task UUID: eadd62e9-ee3d-4193-94de-7735a529edce...
+2024-12-03 10:02:05,485 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,485 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,485 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,486 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,487 - INFO - number of orbitals:  45
+2024-12-03 10:02:05,487 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,487 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,487 - INFO - moving on ...
+2024-12-03 10:02:05,487 - INFO - task UUID: b900c4a3-fe87-4df7-96b7-2767ccdc1d56...
+2024-12-03 10:02:05,487 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,487 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,487 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,488 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,488 - INFO - number of orbitals:  31
+2024-12-03 10:02:05,489 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,489 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,489 - INFO - moving on ...
+2024-12-03 10:02:05,489 - INFO - task UUID: 7fc4c1d7-3469-40a3-9cd8-4354b6acf01d...
+2024-12-03 10:02:05,489 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,489 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,489 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,490 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,490 - INFO - number of orbitals:  45
+2024-12-03 10:02:05,490 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,491 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,491 - INFO - moving on ...
+2024-12-03 10:02:05,491 - INFO - task UUID: 09b81c3d-aee1-4bc3-98ce-a72da477b108...
+2024-12-03 10:02:05,491 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,491 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,491 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,492 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,493 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,493 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,493 - INFO - supporting data file UUID: e701d53e-63fe-47f1-b727-39457c9207e6.
+2024-12-03 10:02:05,493 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz.
+2024-12-03 10:02:05,493 - INFO - assuming fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz is an FCIDUMP file.
+2024-12-03 10:02:05,499 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,499 - INFO - instance_data_object_uuid e701d53e-63fe-47f1-b727-39457c9207e6 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,499 - INFO - task UUID: 87d59f7c-e397-42dc-aa6e-00200d8697aa...
+2024-12-03 10:02:05,500 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,500 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,500 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,501 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,501 - INFO - number of orbitals:  39
+2024-12-03 10:02:05,502 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,502 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,502 - INFO - moving on ...
+2024-12-03 10:02:05,502 - INFO - parsing ../problem_instances/problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json
+2024-12-03 10:02:05,502 - INFO - problem_instance UUID: 55d0ed82-0560-4448-8459-c2ba00654d9d
+2024-12-03 10:02:05,502 - INFO - problem_instance short name: FeO_0
+2024-12-03 10:02:05,502 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,502 - INFO - task UUID: b8344eb5-f574-4198-b917-8312240ba288...
+2024-12-03 10:02:05,503 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,503 - INFO - number of orbitals:  76
+2024-12-03 10:02:05,503 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,503 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,503 - INFO - moving on ...
+2024-12-03 10:02:05,503 - INFO - parsing ../problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json
+2024-12-03 10:02:05,504 - INFO - problem_instance UUID: 0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57
+2024-12-03 10:02:05,504 - INFO - problem_instance short name: p_h3_0
+2024-12-03 10:02:05,504 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,504 - INFO - task UUID: af399f2b-a4f8-4fec-aca2-7c126ed989a5...
+2024-12-03 10:02:05,505 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,505 - INFO - number of orbitals:  33
+2024-12-03 10:02:05,505 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,505 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,505 - INFO - moving on ...
+2024-12-03 10:02:05,505 - INFO - task UUID: 819ff18a-5aad-46df-83ef-bd209e44936b...
+2024-12-03 10:02:05,506 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,506 - INFO - number of orbitals:  76
+2024-12-03 10:02:05,506 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,506 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,506 - INFO - moving on ...
+2024-12-03 10:02:05,506 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
+2024-12-03 10:02:05,507 - INFO - problem_instance UUID: b57eb979-5c09-4974-97b4-5862e109a1ae
+2024-12-03 10:02:05,507 - INFO - problem_instance short name: planted_solution_0008
+2024-12-03 10:02:05,507 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,507 - INFO - task UUID: af56de36-35aa-44b9-8eb7-b9c1e8f7d0f3...
+2024-12-03 10:02:05,508 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,508 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,508 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,508 - INFO - supporting data file UUID: 44060124-8f2d-4a91-80a9-5a29f0f4f716.
+2024-12-03 10:02:05,508 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz.
+2024-12-03 10:02:05,508 - INFO - assuming fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz is an FCIDUMP file.
+2024-12-03 10:02:05,514 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,514 - INFO - instance_data_object_uuid 44060124-8f2d-4a91-80a9-5a29f0f4f716 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,514 - INFO - parsing ../problem_instances/problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json
+2024-12-03 10:02:05,514 - INFO - problem_instance UUID: 0ca102a7-dad4-4d42-8c73-9acfa45378d7
+2024-12-03 10:02:05,514 - INFO - problem_instance short name: c2_h2_0
+2024-12-03 10:02:05,514 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,515 - INFO - task UUID: 2761e36e-f001-42af-8086-f507b5643ec8...
+2024-12-03 10:02:05,516 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,516 - INFO - number of orbitals:  38
+2024-12-03 10:02:05,516 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,516 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,516 - INFO - moving on ...
+2024-12-03 10:02:05,516 - INFO - task UUID: b1352b0c-aa96-4f58-a0e2-356d3c43c8a1...
+2024-12-03 10:02:05,517 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,517 - INFO - number of orbitals:  88
+2024-12-03 10:02:05,518 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,518 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,518 - INFO - moving on ...
+2024-12-03 10:02:05,518 - INFO - parsing ../problem_instances/problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json
+2024-12-03 10:02:05,518 - INFO - problem_instance UUID: 886ad5bf-d487-48c8-b08c-c9f82b84ed5d
+2024-12-03 10:02:05,518 - INFO - problem_instance short name: CuO_0
+2024-12-03 10:02:05,518 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,518 - INFO - task UUID: 37e1f17b-384d-423d-860b-c75b9dcff951...
+2024-12-03 10:02:05,519 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,519 - INFO - number of orbitals:  76
+2024-12-03 10:02:05,519 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,519 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,519 - INFO - moving on ...
+2024-12-03 10:02:05,519 - INFO - parsing ../problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json
+2024-12-03 10:02:05,520 - INFO - problem_instance UUID: b8fe08a4-82fe-4636-9812-b1e0666f95b5
+2024-12-03 10:02:05,520 - INFO - problem_instance short name: Cr_0
+2024-12-03 10:02:05,520 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,520 - INFO - task UUID: 5d85532e-9116-48a1-9810-7925c9ed9c57...
+2024-12-03 10:02:05,521 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,521 - INFO - number of orbitals:  54
+2024-12-03 10:02:05,521 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,521 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,521 - INFO - moving on ...
+2024-12-03 10:02:05,521 - INFO - task UUID: 35b59fd4-e046-4d69-ba52-4b94a7777ac3...
+2024-12-03 10:02:05,522 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,522 - INFO - number of orbitals:  88
+2024-12-03 10:02:05,522 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,522 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,522 - INFO - moving on ...
+2024-12-03 10:02:05,522 - INFO - parsing ../problem_instances/problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json
+2024-12-03 10:02:05,523 - INFO - problem_instance UUID: bc202949-d76c-4962-b937-5c12b298b8b4
+2024-12-03 10:02:05,523 - INFO - problem_instance short name: Mn_0
+2024-12-03 10:02:05,523 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,523 - INFO - task UUID: 289f5dfe-e6d5-48a3-a6ae-25088321d3c6...
+2024-12-03 10:02:05,524 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,524 - INFO - number of orbitals:  54
+2024-12-03 10:02:05,524 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,524 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,524 - INFO - moving on ...
+2024-12-03 10:02:05,524 - INFO - task UUID: 24f12fad-130e-44fc-8b07-bc26c5a3d878...
+2024-12-03 10:02:05,525 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,525 - INFO - number of orbitals:  88
+2024-12-03 10:02:05,526 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,526 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,526 - INFO - moving on ...
+2024-12-03 10:02:05,526 - INFO - parsing ../problem_instances/problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json
+2024-12-03 10:02:05,526 - INFO - problem_instance UUID: 33c9a058-7a67-454c-856c-2519ba55b44d
+2024-12-03 10:02:05,526 - INFO - problem_instance short name: Fe_1
+2024-12-03 10:02:05,526 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,526 - INFO - task UUID: a7e26b10-bd6b-457c-978e-9050f6529007...
+2024-12-03 10:02:05,527 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,527 - INFO - number of orbitals:  54
+2024-12-03 10:02:05,527 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,527 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,527 - INFO - moving on ...
+2024-12-03 10:02:05,527 - INFO - task UUID: 6ab8d16c-b8f3-4780-b278-dad81646ca8c...
+2024-12-03 10:02:05,528 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,528 - INFO - number of orbitals:  88
+2024-12-03 10:02:05,529 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,529 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,529 - INFO - moving on ...
+2024-12-03 10:02:05,529 - INFO - parsing ../problem_instances/problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json
+2024-12-03 10:02:05,529 - INFO - problem_instance UUID: c1e4c7dd-2dc4-4dd0-889d-fb34f602965a
+2024-12-03 10:02:05,529 - INFO - problem_instance short name: Ti_0
+2024-12-03 10:02:05,529 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,529 - INFO - task UUID: ab61c91a-68ea-401f-a3ad-392e83ee802e...
+2024-12-03 10:02:05,530 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,530 - INFO - number of orbitals:  54
+2024-12-03 10:02:05,530 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,530 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,530 - INFO - moving on ...
+2024-12-03 10:02:05,530 - INFO - task UUID: 0c023ffe-8453-4f5f-b29e-7863589fb191...
+2024-12-03 10:02:05,531 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,532 - INFO - number of orbitals:  88
+2024-12-03 10:02:05,532 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,532 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,532 - INFO - moving on ...
+2024-12-03 10:02:05,532 - INFO - parsing ../problem_instances/problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json
+2024-12-03 10:02:05,532 - INFO - problem_instance UUID: ea2e13c5-6d80-466e-bd6b-6289e10ed82b
+2024-12-03 10:02:05,532 - INFO - problem_instance short name: h_o_cl_0
+2024-12-03 10:02:05,532 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,532 - INFO - task UUID: bd44e482-057d-42c3-a052-cbd952fa8025...
+2024-12-03 10:02:05,533 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,533 - INFO - number of orbitals:  37
+2024-12-03 10:02:05,533 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,533 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,533 - INFO - moving on ...
+2024-12-03 10:02:05,533 - INFO - task UUID: fea4b4a2-64a1-45c3-a760-83aec702bdca...
+2024-12-03 10:02:05,534 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,534 - INFO - number of orbitals:  78
+2024-12-03 10:02:05,534 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,534 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,535 - INFO - moving on ...
+2024-12-03 10:02:05,535 - INFO - parsing ../problem_instances/problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json
+2024-12-03 10:02:05,535 - INFO - problem_instance UUID: 127cfea5-8a7d-45a0-9012-949816a0b8d9
+2024-12-03 10:02:05,535 - INFO - problem_instance short name: n_h3_0
+2024-12-03 10:02:05,535 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,535 - INFO - task UUID: 77c3a92c-066c-4043-a4a1-5e8324014d0b...
+2024-12-03 10:02:05,536 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,536 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,536 - INFO - number of supporting files: 2
+2024-12-03 10:02:05,536 - INFO - supporting data file UUID: 9820e181-088a-4b00-8a14-8cafb952ccdd.
+2024-12-03 10:02:05,536 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz.
+2024-12-03 10:02:05,536 - INFO - assuming fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz is an FCIDUMP file.
+2024-12-03 10:02:05,542 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,542 - INFO - instance_data_object_uuid 9820e181-088a-4b00-8a14-8cafb952ccdd is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,542 - INFO - supporting data file UUID: e3cda046-ae0d-47d9-b012-7f1e5f632f71.
+2024-12-03 10:02:05,542 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk.
+2024-12-03 10:02:05,543 - INFO - assuming n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:05,543 - INFO - task UUID: 1094e868-f84e-403b-9b54-50802b1cdb60...
+2024-12-03 10:02:05,544 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,544 - INFO - number of orbitals:  72
+2024-12-03 10:02:05,544 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,544 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,544 - INFO - moving on ...
+2024-12-03 10:02:05,544 - INFO - parsing ../problem_instances/problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json
+2024-12-03 10:02:05,544 - INFO - problem_instance UUID: 68f1a091-8652-4095-ba31-56f0e02e27d3
+2024-12-03 10:02:05,544 - INFO - problem_instance short name: si_o_0
+2024-12-03 10:02:05,544 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,544 - INFO - task UUID: 88a6b9fd-e159-4059-9ee5-ba718fd624dc...
+2024-12-03 10:02:05,546 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,546 - INFO - number of orbitals:  32
+2024-12-03 10:02:05,546 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,546 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,546 - INFO - moving on ...
+2024-12-03 10:02:05,546 - INFO - task UUID: cca08104-f5f6-407f-9c62-faadc8f29bec...
+2024-12-03 10:02:05,547 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,547 - INFO - number of orbitals:  114
+2024-12-03 10:02:05,547 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,547 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,547 - INFO - moving on ...
+2024-12-03 10:02:05,547 - INFO - task UUID: 8aa559b0-3aae-4850-a2d7-14e037ce26c0...
+2024-12-03 10:02:05,548 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,549 - INFO - number of orbitals:  64
+2024-12-03 10:02:05,549 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,549 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,549 - INFO - moving on ...
+2024-12-03 10:02:05,549 - INFO - parsing ../problem_instances/problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json
+2024-12-03 10:02:05,549 - INFO - problem_instance UUID: f90280cc-c860-4ff1-a9ec-4841cec989f7
+2024-12-03 10:02:05,549 - INFO - problem_instance short name: c_s_0
+2024-12-03 10:02:05,549 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,549 - INFO - task UUID: 886855d3-f1a7-4004-a736-417360e81d0a...
+2024-12-03 10:02:05,550 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,550 - INFO - number of orbitals:  32
+2024-12-03 10:02:05,550 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,550 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,550 - INFO - moving on ...
+2024-12-03 10:02:05,550 - INFO - task UUID: 57830810-1133-4c19-9a19-30183dd86a9f...
+2024-12-03 10:02:05,551 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,551 - INFO - number of orbitals:  64
+2024-12-03 10:02:05,551 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,552 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,552 - INFO - moving on ...
+2024-12-03 10:02:05,552 - INFO - parsing ../problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json
+2024-12-03 10:02:05,552 - INFO - problem_instance UUID: e2212cdf-adef-454a-b218-05041d723c55
+2024-12-03 10:02:05,552 - INFO - problem_instance short name: MnO_0
+2024-12-03 10:02:05,552 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,552 - INFO - task UUID: f0ee8150-86e2-4f9e-ae35-95af38f3c69e...
+2024-12-03 10:02:05,553 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,553 - INFO - number of orbitals:  76
+2024-12-03 10:02:05,553 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,553 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,553 - INFO - moving on ...
+2024-12-03 10:02:05,554 - INFO - parsing ../problem_instances/problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json
+2024-12-03 10:02:05,554 - INFO - problem_instance UUID: 18e1973e-d6cf-48d6-9ca4-c1af21ff7c98
+2024-12-03 10:02:05,554 - INFO - problem_instance short name: V_1
+2024-12-03 10:02:05,554 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,554 - INFO - task UUID: 6d0f8edd-507f-43d5-9960-9ad49532ee42...
+2024-12-03 10:02:05,555 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,555 - INFO - number of orbitals:  54
+2024-12-03 10:02:05,555 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,555 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,555 - INFO - moving on ...
+2024-12-03 10:02:05,555 - INFO - task UUID: 106deaf8-422f-4e06-bf25-6191abd6eecf...
+2024-12-03 10:02:05,556 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,556 - INFO - number of orbitals:  88
+2024-12-03 10:02:05,556 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,557 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,557 - INFO - moving on ...
+2024-12-03 10:02:05,557 - INFO - parsing ../problem_instances/problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
+2024-12-03 10:02:05,557 - INFO - problem_instance UUID: cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8
+2024-12-03 10:02:05,557 - INFO - problem_instance short name: mn_mono
+2024-12-03 10:02:05,557 - INFO - contains 8 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,557 - INFO - task UUID: de3ea361-c2d3-4ab6-add4-ccd43cea6aa8...
+2024-12-03 10:02:05,557 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,557 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,557 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,558 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,559 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,559 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,559 - INFO - supporting data file UUID: 68af0b80-3d27-4aba-84f9-bcdd30a9255b.
+2024-12-03 10:02:05,559 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz.
+2024-12-03 10:02:05,559 - INFO - assuming fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz is an FCIDUMP file.
+2024-12-03 10:02:05,564 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,565 - INFO - instance_data_object_uuid 68af0b80-3d27-4aba-84f9-bcdd30a9255b is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,565 - INFO - task UUID: 6c39d3a7-c71a-4049-a8c7-3a3a4b61d8da...
+2024-12-03 10:02:05,565 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,565 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,565 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,566 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,567 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,567 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,567 - INFO - supporting data file UUID: 28a7820f-63fe-4920-aeec-a7ffe7e55d83.
+2024-12-03 10:02:05,567 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz.
+2024-12-03 10:02:05,567 - INFO - assuming fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz is an FCIDUMP file.
+2024-12-03 10:02:05,573 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,573 - INFO - instance_data_object_uuid 28a7820f-63fe-4920-aeec-a7ffe7e55d83 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,573 - INFO - task UUID: 1ade03f3-06b1-4e95-b271-fea5a6343829...
+2024-12-03 10:02:05,573 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,573 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,573 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,574 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,575 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,575 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,575 - INFO - supporting data file UUID: f738fcd6-7ddc-4d70-8ff9-4019e3718b04.
+2024-12-03 10:02:05,575 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz.
+2024-12-03 10:02:05,575 - INFO - assuming fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz is an FCIDUMP file.
+2024-12-03 10:02:05,581 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,581 - INFO - instance_data_object_uuid f738fcd6-7ddc-4d70-8ff9-4019e3718b04 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,581 - INFO - task UUID: ff0da1e2-2c76-4589-aefa-c13bb1a1ef8f...
+2024-12-03 10:02:05,581 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,582 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,582 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,583 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,584 - INFO - number of orbitals:  31
+2024-12-03 10:02:05,584 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,584 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,584 - INFO - moving on ...
+2024-12-03 10:02:05,584 - INFO - task UUID: a9c90f98-6557-44d2-9ca0-0c9122f4080c...
+2024-12-03 10:02:05,584 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,584 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,584 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,585 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,586 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,586 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,586 - INFO - supporting data file UUID: 027490ba-34f9-4340-89ab-27fd110d2821.
+2024-12-03 10:02:05,586 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz.
+2024-12-03 10:02:05,586 - INFO - assuming fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz is an FCIDUMP file.
+2024-12-03 10:02:05,593 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,593 - INFO - instance_data_object_uuid 027490ba-34f9-4340-89ab-27fd110d2821 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,593 - INFO - task UUID: a16168e2-98cd-430d-a180-84f64b4d5e75...
+2024-12-03 10:02:05,593 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,593 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,593 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,594 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,595 - INFO - number of orbitals:  31
+2024-12-03 10:02:05,595 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,595 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,595 - INFO - moving on ...
+2024-12-03 10:02:05,596 - INFO - task UUID: 590c2f0b-964b-4d09-96ad-101a9be59cab...
+2024-12-03 10:02:05,596 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,596 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,596 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,597 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,598 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,598 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,598 - INFO - supporting data file UUID: 72343006-774e-4192-b481-fa840ed25573.
+2024-12-03 10:02:05,598 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz.
+2024-12-03 10:02:05,598 - INFO - assuming fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz is an FCIDUMP file.
+2024-12-03 10:02:05,605 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,605 - INFO - instance_data_object_uuid 72343006-774e-4192-b481-fa840ed25573 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,605 - INFO - task UUID: 6e617348-d0b3-4b6d-9923-ea54ba5cf751...
+2024-12-03 10:02:05,605 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,605 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,605 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,606 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,607 - INFO - number of orbitals:  31
+2024-12-03 10:02:05,607 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,607 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,607 - INFO - moving on ...
+2024-12-03 10:02:05,607 - INFO - parsing ../problem_instances/problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json
+2024-12-03 10:02:05,607 - INFO - problem_instance UUID: 6d355019-13aa-41fc-a530-31d5f968ba22
+2024-12-03 10:02:05,608 - INFO - problem_instance short name: li_h_0
+2024-12-03 10:02:05,608 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,608 - INFO - task UUID: 92917287-d937-410c-bb70-c1f34224fab7...
+2024-12-03 10:02:05,609 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,609 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,609 - INFO - number of supporting files: 2
+2024-12-03 10:02:05,609 - INFO - supporting data file UUID: 9c6f0876-5690-4391-a98c-0347d111257e.
+2024-12-03 10:02:05,609 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz.
+2024-12-03 10:02:05,609 - INFO - assuming fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz is an FCIDUMP file.
+2024-12-03 10:02:05,616 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,617 - INFO - instance_data_object_uuid 9c6f0876-5690-4391-a98c-0347d111257e is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,617 - INFO - supporting data file UUID: 0be93350-ebd5-4fd0-bbbe-029a7cc7681b.
+2024-12-03 10:02:05,617 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk.
+2024-12-03 10:02:05,617 - INFO - assuming li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:05,617 - INFO - task UUID: 13b4bdcc-1cef-419a-92b1-156febff71d4...
+2024-12-03 10:02:05,618 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,619 - INFO - number of orbitals:  85
+2024-12-03 10:02:05,619 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,619 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,619 - INFO - moving on ...
+2024-12-03 10:02:05,619 - INFO - task UUID: d15db194-aa2d-4de9-8f86-fcffeb82f38b...
+2024-12-03 10:02:05,620 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,620 - INFO - number of orbitals:  44
+2024-12-03 10:02:05,620 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,620 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,620 - INFO - moving on ...
+2024-12-03 10:02:05,620 - INFO - parsing ../problem_instances/problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
+2024-12-03 10:02:05,621 - INFO - problem_instance UUID: 90d4e4fc-1216-4846-b45f-198c0530e29b
+2024-12-03 10:02:05,621 - INFO - problem_instance short name: mo2_n2
+2024-12-03 10:02:05,621 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,621 - INFO - task UUID: e3a07092-d1e5-4867-a4d7-d0258f9df6db...
+2024-12-03 10:02:05,621 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,621 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,621 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,622 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,623 - INFO - number of orbitals:  69
+2024-12-03 10:02:05,623 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,623 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,623 - INFO - moving on ...
+2024-12-03 10:02:05,623 - INFO - task UUID: 138733f0-08f5-4077-b848-813c8ec53c79...
+2024-12-03 10:02:05,623 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,623 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,623 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,624 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,625 - INFO - number of orbitals:  70
+2024-12-03 10:02:05,625 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,625 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,625 - INFO - moving on ...
+2024-12-03 10:02:05,625 - INFO - task UUID: 79b74ad4-afa8-458f-87a3-a5ec339056c6...
+2024-12-03 10:02:05,625 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,625 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,625 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,627 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,627 - INFO - number of orbitals:  69
+2024-12-03 10:02:05,627 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,627 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,627 - INFO - moving on ...
+2024-12-03 10:02:05,627 - INFO - parsing ../problem_instances/problem_instance.ru_macho.b78a10f2-ce8a-43c0-69ec-4cf666d8e85c.json
+2024-12-03 10:02:05,628 - INFO - problem_instance UUID: b78a10f2-ce8a-43c0-69ec-4cf666d8e85c
+2024-12-03 10:02:05,628 - INFO - problem_instance short name: ru_macho
+2024-12-03 10:02:05,628 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,628 - INFO - task UUID: 4357d5bb-ed2b-466a-947b-e868afb81d3d...
+2024-12-03 10:02:05,628 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,628 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,628 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,629 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,630 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,630 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,630 - INFO - supporting data file UUID: 1dc29784-ab7f-45a1-9821-31fea4363d74.
+2024-12-03 10:02:05,630 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz.
+2024-12-03 10:02:05,630 - INFO - assuming fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz is an FCIDUMP file.
+2024-12-03 10:02:05,636 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,636 - INFO - instance_data_object_uuid 1dc29784-ab7f-45a1-9821-31fea4363d74 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,636 - INFO - task UUID: b164af91-a758-445c-8e78-610ffd2ad795...
+2024-12-03 10:02:05,637 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,637 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,637 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,638 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,639 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,639 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,639 - INFO - supporting data file UUID: 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.
+2024-12-03 10:02:05,639 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz.
+2024-12-03 10:02:05,639 - INFO - assuming fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz is an FCIDUMP file.
+2024-12-03 10:02:05,644 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,645 - INFO - instance_data_object_uuid 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,645 - INFO - task UUID: 28bd4997-c04c-4914-9984-0101713041fe...
+2024-12-03 10:02:05,645 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,645 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,645 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,646 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,647 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,647 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,647 - INFO - supporting data file UUID: 587f69a8-4295-4d6d-811e-0eacfbc5f6dd.
+2024-12-03 10:02:05,647 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz.
+2024-12-03 10:02:05,647 - INFO - assuming fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz is an FCIDUMP file.
+2024-12-03 10:02:05,654 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,654 - INFO - instance_data_object_uuid 587f69a8-4295-4d6d-811e-0eacfbc5f6dd is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,654 - INFO - task UUID: dcf2b441-b297-4a89-ae18-5778ec2d674d...
+2024-12-03 10:02:05,654 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,654 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,654 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,655 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,656 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,656 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,656 - INFO - supporting data file UUID: 46aea10c-d57f-4133-9837-3c57d474d9a2.
+2024-12-03 10:02:05,656 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz.
+2024-12-03 10:02:05,656 - INFO - assuming fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz is an FCIDUMP file.
+2024-12-03 10:02:05,662 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,663 - INFO - instance_data_object_uuid 46aea10c-d57f-4133-9837-3c57d474d9a2 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,663 - INFO - task UUID: 6346b7fe-a4a5-4b10-a79b-706d4339923e...
+2024-12-03 10:02:05,663 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,663 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,663 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,665 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,665 - INFO - number of orbitals:  33
+2024-12-03 10:02:05,666 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,666 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,666 - INFO - moving on ...
+2024-12-03 10:02:05,666 - INFO - task UUID: 68db6781-dd54-43c4-b667-7b754c4d5cdb...
+2024-12-03 10:02:05,666 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,666 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,666 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,667 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,668 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,668 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,668 - INFO - supporting data file UUID: 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.
+2024-12-03 10:02:05,668 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz.
+2024-12-03 10:02:05,668 - INFO - assuming fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz is an FCIDUMP file.
+2024-12-03 10:02:05,674 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,675 - INFO - instance_data_object_uuid 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,675 - INFO - task UUID: d3ecd428-ee03-4d8b-aa14-af4d935781ed...
+2024-12-03 10:02:05,675 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,675 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,675 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,677 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,677 - INFO - number of orbitals:  45
+2024-12-03 10:02:05,678 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,678 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,678 - INFO - moving on ...
+2024-12-03 10:02:05,678 - INFO - task UUID: 89253c8f-0f01-4046-a138-1bada22f0a6a...
+2024-12-03 10:02:05,678 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,678 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,678 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,679 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,680 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,680 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,680 - INFO - supporting data file UUID: d7bea809-6e34-49f8-8daf-8d728dd18268.
+2024-12-03 10:02:05,680 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz.
+2024-12-03 10:02:05,680 - INFO - assuming fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz is an FCIDUMP file.
+2024-12-03 10:02:05,686 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,687 - INFO - instance_data_object_uuid d7bea809-6e34-49f8-8daf-8d728dd18268 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,687 - INFO - task UUID: 842d2152-2f91-4dce-b088-7ed26afb2381...
+2024-12-03 10:02:05,687 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,687 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,687 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,688 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,689 - INFO - number of orbitals:  42
+2024-12-03 10:02:05,689 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,689 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,689 - INFO - moving on ...
+2024-12-03 10:02:05,689 - INFO - parsing ../problem_instances/problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json
+2024-12-03 10:02:05,690 - INFO - problem_instance UUID: 9b8083ab-ea59-47db-894c-95a0d2ba3cb6
+2024-12-03 10:02:05,690 - INFO - problem_instance short name: h2_o_0
+2024-12-03 10:02:05,690 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,690 - INFO - task UUID: 80d75334-b878-41ec-99a8-b21277f3df60...
+2024-12-03 10:02:05,691 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,691 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,691 - INFO - number of supporting files: 2
+2024-12-03 10:02:05,691 - INFO - supporting data file UUID: 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.
+2024-12-03 10:02:05,691 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz.
+2024-12-03 10:02:05,691 - INFO - assuming fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz is an FCIDUMP file.
+2024-12-03 10:02:05,697 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,697 - INFO - instance_data_object_uuid 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,697 - INFO - supporting data file UUID: 3a9877c5-bdd8-42e6-82de-5017afd0758b.
+2024-12-03 10:02:05,697 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk.
+2024-12-03 10:02:05,697 - INFO - assuming h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:05,697 - INFO - task UUID: 5e576716-0df8-4712-8f03-ea1ac3808e35...
+2024-12-03 10:02:05,699 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,699 - INFO - number of orbitals:  115
+2024-12-03 10:02:05,699 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,699 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,699 - INFO - moving on ...
+2024-12-03 10:02:05,699 - INFO - task UUID: 4e395cc5-b5d2-4b82-95a2-1276262386c8...
+2024-12-03 10:02:05,700 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,700 - INFO - number of orbitals:  58
+2024-12-03 10:02:05,700 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,700 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,700 - INFO - moving on ...
+2024-12-03 10:02:05,700 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
+2024-12-03 10:02:05,701 - INFO - problem_instance UUID: 3aaf0bb4-b412-4746-922a-c380b4024d00
+2024-12-03 10:02:05,701 - INFO - problem_instance short name: planted_solution_0007
+2024-12-03 10:02:05,701 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,701 - INFO - task UUID: d3c058ec-9b13-4a9a-aba0-d3f19091c47b...
+2024-12-03 10:02:05,702 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,702 - INFO - number of orbitals:  31
+2024-12-03 10:02:05,702 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,702 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,702 - INFO - moving on ...
+2024-12-03 10:02:05,702 - INFO - parsing ../problem_instances/problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json
+2024-12-03 10:02:05,702 - INFO - problem_instance UUID: 9fbd9b4c-5ea9-4095-af7b-7d4491399e42
+2024-12-03 10:02:05,702 - INFO - problem_instance short name: c2_h4_0
+2024-12-03 10:02:05,702 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,702 - INFO - task UUID: 26423f2e-e3e1-4bbb-b2ff-52bdae87d65b...
+2024-12-03 10:02:05,703 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,704 - INFO - number of orbitals:  48
+2024-12-03 10:02:05,704 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,704 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,704 - INFO - moving on ...
+2024-12-03 10:02:05,704 - INFO - task UUID: 9757b7c2-d420-4ebb-8da7-38238951a5ca...
+2024-12-03 10:02:05,705 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,705 - INFO - number of orbitals:  116
+2024-12-03 10:02:05,705 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,705 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,705 - INFO - moving on ...
+2024-12-03 10:02:05,705 - INFO - parsing ../problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json
+2024-12-03 10:02:05,705 - INFO - problem_instance UUID: 19cada59-64cc-466c-8809-782a4f574dcc
+2024-12-03 10:02:05,705 - INFO - problem_instance short name: be_0
+2024-12-03 10:02:05,705 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,705 - INFO - task UUID: 3fb92ecd-bcbc-43dd-9f29-aa56ea646b75...
+2024-12-03 10:02:05,706 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,706 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,707 - INFO - number of supporting files: 2
+2024-12-03 10:02:05,707 - INFO - supporting data file UUID: cc2b3628-dc13-4a95-8765-37211a995068.
+2024-12-03 10:02:05,707 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz.
+2024-12-03 10:02:05,707 - INFO - assuming fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz is an FCIDUMP file.
+2024-12-03 10:02:05,712 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,712 - INFO - instance_data_object_uuid cc2b3628-dc13-4a95-8765-37211a995068 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,712 - INFO - supporting data file UUID: 79b642b0-4c36-4be3-813f-815ff5d4b99b.
+2024-12-03 10:02:05,713 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk.
+2024-12-03 10:02:05,713 - INFO - assuming be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:05,713 - INFO - task UUID: afdc2f74-eb52-41ae-b72a-30e5a4c07013...
+2024-12-03 10:02:05,714 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,714 - INFO - number of orbitals:  55
+2024-12-03 10:02:05,714 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,714 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,714 - INFO - moving on ...
+2024-12-03 10:02:05,714 - INFO - task UUID: 543e2ed4-a12d-495b-a246-1e4d905ad4a3...
+2024-12-03 10:02:05,715 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,715 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,715 - INFO - number of supporting files: 2
+2024-12-03 10:02:05,715 - INFO - supporting data file UUID: fdc83bd0-c9bd-47da-abee-99b743b36494.
+2024-12-03 10:02:05,715 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz.
+2024-12-03 10:02:05,715 - INFO - assuming fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz is an FCIDUMP file.
+2024-12-03 10:02:05,721 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,721 - INFO - instance_data_object_uuid fdc83bd0-c9bd-47da-abee-99b743b36494 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,722 - INFO - supporting data file UUID: fedfefb8-56ab-4bf5-8607-fe3950fd5962.
+2024-12-03 10:02:05,722 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk.
+2024-12-03 10:02:05,722 - INFO - assuming be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:05,722 - INFO - parsing ../problem_instances/problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json
+2024-12-03 10:02:05,722 - INFO - problem_instance UUID: f1a6b508-75e8-4afb-9c81-fc61af11b523
+2024-12-03 10:02:05,722 - INFO - problem_instance short name: n2_h4_0
+2024-12-03 10:02:05,722 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,722 - INFO - task UUID: 828c931b-4d5a-486e-ba26-abb293c1ccef...
+2024-12-03 10:02:05,723 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,724 - INFO - number of orbitals:  48
+2024-12-03 10:02:05,724 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,724 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,724 - INFO - moving on ...
+2024-12-03 10:02:05,724 - INFO - parsing ../problem_instances/problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
+2024-12-03 10:02:05,724 - INFO - problem_instance UUID: 7213642b-5f16-48be-d5e5-2bc42ebb8526
+2024-12-03 10:02:05,724 - INFO - problem_instance short name: ru_mono
+2024-12-03 10:02:05,724 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,724 - INFO - task UUID: 5509795a-90ce-45d6-b03d-db956a5da5b2...
+2024-12-03 10:02:05,724 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,725 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,725 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,726 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,727 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,727 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,727 - INFO - supporting data file UUID: cb60079d-5a30-4e3a-89d5-dbe95822df5e.
+2024-12-03 10:02:05,727 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz.
+2024-12-03 10:02:05,727 - INFO - assuming fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz is an FCIDUMP file.
+2024-12-03 10:02:05,733 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,734 - INFO - instance_data_object_uuid cb60079d-5a30-4e3a-89d5-dbe95822df5e is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,734 - INFO - task UUID: bc3520b5-bf25-4a43-892c-8d7e9a690fe2...
+2024-12-03 10:02:05,734 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,734 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,734 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,735 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,736 - INFO - number of orbitals:  34
+2024-12-03 10:02:05,736 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,736 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,736 - INFO - moving on ...
+2024-12-03 10:02:05,736 - INFO - task UUID: d937e005-3688-4138-9465-426798087395...
+2024-12-03 10:02:05,736 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,736 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,737 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,738 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,738 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,739 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,739 - INFO - supporting data file UUID: 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.
+2024-12-03 10:02:05,739 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz.
+2024-12-03 10:02:05,739 - INFO - assuming fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz is an FCIDUMP file.
+2024-12-03 10:02:05,744 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,745 - INFO - instance_data_object_uuid 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,745 - INFO - task UUID: ace55695-1ca9-4153-8fd4-55ed6658cf8c...
+2024-12-03 10:02:05,745 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,745 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,745 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,746 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,747 - INFO - number of orbitals:  36
+2024-12-03 10:02:05,747 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,747 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,747 - INFO - moving on ...
+2024-12-03 10:02:05,747 - INFO - task UUID: dab492c3-27fe-4ac3-8c98-de2563caf66c...
+2024-12-03 10:02:05,747 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,747 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,747 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,749 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,749 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,749 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,749 - INFO - supporting data file UUID: 51f7d629-9a0e-4688-8562-59a5f0c0a404.
+2024-12-03 10:02:05,749 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz.
+2024-12-03 10:02:05,749 - INFO - assuming fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz is an FCIDUMP file.
+2024-12-03 10:02:05,755 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,756 - INFO - instance_data_object_uuid 51f7d629-9a0e-4688-8562-59a5f0c0a404 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,756 - INFO - task UUID: a475af8e-cb0b-4533-906d-a6b8eda313e7...
+2024-12-03 10:02:05,756 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,756 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,756 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,757 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,758 - INFO - number of orbitals:  34
+2024-12-03 10:02:05,758 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,758 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,758 - INFO - moving on ...
+2024-12-03 10:02:05,758 - INFO - parsing ../problem_instances/problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json
+2024-12-03 10:02:05,758 - INFO - problem_instance UUID: 1d0b8322-24b3-407a-8246-07444bb020be
+2024-12-03 10:02:05,758 - INFO - problem_instance short name: s_o2_0
+2024-12-03 10:02:05,758 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,758 - INFO - task UUID: c7cd47fa-1bbd-4859-a0c8-3fd5c287c6db...
+2024-12-03 10:02:05,759 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,759 - INFO - number of orbitals:  46
+2024-12-03 10:02:05,760 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,760 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,760 - INFO - moving on ...
+2024-12-03 10:02:05,760 - INFO - task UUID: 84243fc5-4284-4393-bb1d-b73bf600eb26...
+2024-12-03 10:02:05,761 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,761 - INFO - number of orbitals:  94
+2024-12-03 10:02:05,761 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,761 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,761 - INFO - moving on ...
+2024-12-03 10:02:05,761 - INFO - parsing ../problem_instances/problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json
+2024-12-03 10:02:05,761 - INFO - problem_instance UUID: 8846a90e-96cb-4bc3-ad06-5388212f728e
+2024-12-03 10:02:05,761 - INFO - problem_instance short name: h_c_n_0
+2024-12-03 10:02:05,761 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,761 - INFO - task UUID: 94db0c2c-89f6-4c3d-b886-a3a6a2bdad1d...
+2024-12-03 10:02:05,762 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,762 - INFO - number of orbitals:  33
+2024-12-03 10:02:05,762 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,763 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,763 - INFO - moving on ...
+2024-12-03 10:02:05,763 - INFO - task UUID: c5ef4702-fc8d-4168-b594-8d5872fdb523...
+2024-12-03 10:02:05,764 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,764 - INFO - number of orbitals:  74
+2024-12-03 10:02:05,764 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,764 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,764 - INFO - moving on ...
+2024-12-03 10:02:05,764 - INFO - parsing ../problem_instances/problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json
+2024-12-03 10:02:05,764 - INFO - problem_instance UUID: 13c7144d-047e-4431-8d02-0b1d14c0526b
+2024-12-03 10:02:05,764 - INFO - problem_instance short name: si_h4_0
+2024-12-03 10:02:05,764 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,764 - INFO - task UUID: 2eaee11d-c1a0-4d2b-b29b-a38e658572f2...
+2024-12-03 10:02:05,765 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,765 - INFO - number of orbitals:  38
+2024-12-03 10:02:05,765 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,765 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,765 - INFO - moving on ...
+2024-12-03 10:02:05,765 - INFO - task UUID: 6ca72d49-425b-43f3-96e7-4067bacd0596...
+2024-12-03 10:02:05,766 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,767 - INFO - number of orbitals:  90
+2024-12-03 10:02:05,767 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,767 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,767 - INFO - moving on ...
+2024-12-03 10:02:05,767 - INFO - parsing ../problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json
+2024-12-03 10:02:05,767 - INFO - problem_instance UUID: 379781b8-5732-492e-9fca-6fad3fc3692a
+2024-12-03 10:02:05,767 - INFO - problem_instance short name: c_h3_cl_0
+2024-12-03 10:02:05,767 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,767 - INFO - task UUID: 0667179a-19eb-44b9-a544-dae8793fdc3f...
+2024-12-03 10:02:05,768 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,768 - INFO - number of orbitals:  47
+2024-12-03 10:02:05,768 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,768 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,768 - INFO - moving on ...
+2024-12-03 10:02:05,768 - INFO - task UUID: ae315bef-f3c6-4c84-93c5-0d8ab510ece3...
+2024-12-03 10:02:05,769 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,770 - INFO - number of orbitals:  106
+2024-12-03 10:02:05,770 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-03 10:02:05,770 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,770 - INFO - moving on ...
+2024-12-03 10:02:05,770 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
+2024-12-03 10:02:05,770 - INFO - problem_instance UUID: 8db449b1-265b-4a66-b965-a2b4833a88d1
+2024-12-03 10:02:05,770 - INFO - problem_instance short name: planted_solution_0009
+2024-12-03 10:02:05,770 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,770 - INFO - task UUID: 8f373cb0-952d-48c6-a871-8a10e52e7c19...
+2024-12-03 10:02:05,771 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,771 - INFO - number of orbitals:  69
+2024-12-03 10:02:05,771 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,771 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,771 - INFO - moving on ...
+2024-12-03 10:02:05,771 - INFO - parsing ../problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json
+2024-12-03 10:02:05,771 - INFO - problem_instance UUID: e2212cdf-adef-454a-b218-05041d723c55
+2024-12-03 10:02:05,771 - INFO - problem_instance short name: MnO_0
+2024-12-03 10:02:05,771 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,772 - INFO - task UUID: f0ee8150-86e2-4f9e-ae35-95af38f3c69e...
+2024-12-03 10:02:05,772 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,773 - INFO - number of orbitals:  76
+2024-12-03 10:02:05,773 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,773 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,773 - INFO - moving on ...
+2024-12-03 10:02:05,773 - INFO - parsing ../problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json
+2024-12-03 10:02:05,773 - INFO - problem_instance UUID: 674b572a-3d6d-4418-8cc2-4755d90367ee
+2024-12-03 10:02:05,773 - INFO - problem_instance short name: h3_c_s_h_0
+2024-12-03 10:02:05,773 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,773 - INFO - task UUID: ff159145-fd97-486b-bf16-fc766b362ea3...
+2024-12-03 10:02:05,774 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,774 - INFO - number of orbitals:  52
+2024-12-03 10:02:05,774 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,774 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,774 - INFO - moving on ...
+2024-12-03 10:02:05,774 - INFO - parsing ../problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json
+2024-12-03 10:02:05,775 - INFO - problem_instance UUID: b1c5ac4e-9b94-4e89-9557-da2026933172
+2024-12-03 10:02:05,775 - INFO - problem_instance short name: c2_h6_0
+2024-12-03 10:02:05,775 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,775 - INFO - task UUID: 15a25e30-cba9-4f63-80a6-ef95a8c79d41...
+2024-12-03 10:02:05,776 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,776 - INFO - number of orbitals:  58
+2024-12-03 10:02:05,776 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,776 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,776 - INFO - moving on ...
+2024-12-03 10:02:05,776 - INFO - parsing ../problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json
+2024-12-03 10:02:05,776 - INFO - problem_instance UUID: edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76
+2024-12-03 10:02:05,776 - INFO - problem_instance short name: na2_0
+2024-12-03 10:02:05,776 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,776 - INFO - task UUID: 4fb7e994-8e7a-4acd-86d4-bb52db824cfc...
+2024-12-03 10:02:05,777 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,778 - INFO - number of orbitals:  36
+2024-12-03 10:02:05,778 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,778 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,778 - INFO - moving on ...
+2024-12-03 10:02:05,778 - INFO - task UUID: f96de7fe-5c88-4083-8c48-72bc094cccfd...
+2024-12-03 10:02:05,779 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,779 - INFO - number of orbitals:  118
+2024-12-03 10:02:05,779 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,779 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,779 - INFO - moving on ...
+2024-12-03 10:02:05,779 - INFO - task UUID: 620e9ff4-07bf-4767-9237-d39aa659b8e5...
+2024-12-03 10:02:05,780 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,780 - INFO - number of orbitals:  68
+2024-12-03 10:02:05,780 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,780 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,780 - INFO - moving on ...
+2024-12-03 10:02:05,780 - INFO - parsing ../problem_instances/problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json
+2024-12-03 10:02:05,780 - INFO - problem_instance UUID: 0ca102a7-dad4-4d42-8c73-9acfa45378d7
+2024-12-03 10:02:05,781 - INFO - problem_instance short name: c2_h2_0
+2024-12-03 10:02:05,781 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,781 - INFO - task UUID: 2761e36e-f001-42af-8086-f507b5643ec8...
+2024-12-03 10:02:05,782 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,782 - INFO - number of orbitals:  38
+2024-12-03 10:02:05,782 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,782 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,782 - INFO - moving on ...
+2024-12-03 10:02:05,782 - INFO - task UUID: b1352b0c-aa96-4f58-a0e2-356d3c43c8a1...
+2024-12-03 10:02:05,783 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,783 - INFO - number of orbitals:  88
+2024-12-03 10:02:05,783 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,783 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,783 - INFO - moving on ...
+2024-12-03 10:02:05,783 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
+2024-12-03 10:02:05,783 - INFO - problem_instance UUID: e0adafc5-789e-43e6-8f9e-e718da28de3a
+2024-12-03 10:02:05,783 - INFO - problem_instance short name: planted_solution_0004
+2024-12-03 10:02:05,784 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,784 - INFO - task UUID: c9809448-2f3d-40d4-858d-6288a4703af4...
+2024-12-03 10:02:05,785 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,785 - INFO - number of orbitals:  70
+2024-12-03 10:02:05,785 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,785 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,785 - INFO - moving on ...
+2024-12-03 10:02:05,785 - INFO - parsing ../problem_instances/problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json
+2024-12-03 10:02:05,785 - INFO - problem_instance UUID: 892e3341-7186-44c6-9a1a-20f270ddc8b8
+2024-12-03 10:02:05,785 - INFO - problem_instance short name: h_f_0
+2024-12-03 10:02:05,785 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,785 - INFO - task UUID: b59bd259-4941-4cec-bca5-e2795c35d8e0...
+2024-12-03 10:02:05,786 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,786 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,786 - INFO - number of supporting files: 2
+2024-12-03 10:02:05,786 - INFO - supporting data file UUID: b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.
+2024-12-03 10:02:05,786 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz.
+2024-12-03 10:02:05,787 - INFO - assuming fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz is an FCIDUMP file.
+2024-12-03 10:02:05,792 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,793 - INFO - instance_data_object_uuid b93a2eeb-79c3-4f98-8919-f5e0aaedcea7 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,793 - INFO - supporting data file UUID: 3bb657ac-2131-4ee7-9859-9e4ff876245a.
+2024-12-03 10:02:05,793 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk.
+2024-12-03 10:02:05,793 - INFO - assuming h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:05,793 - INFO - task UUID: 9e3c577f-a25d-42f5-a809-61dfb63a52de...
+2024-12-03 10:02:05,794 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,794 - INFO - number of orbitals:  85
+2024-12-03 10:02:05,794 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,794 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,794 - INFO - moving on ...
+2024-12-03 10:02:05,794 - INFO - task UUID: daa86ad6-bda9-4d47-a50d-4ec34801bd82...
+2024-12-03 10:02:05,796 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,796 - INFO - number of orbitals:  44
+2024-12-03 10:02:05,796 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,796 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,796 - INFO - moving on ...
+2024-12-03 10:02:05,796 - INFO - parsing ../problem_instances/problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json
+2024-12-03 10:02:05,796 - INFO - problem_instance UUID: 127cfea5-8a7d-45a0-9012-949816a0b8d9
+2024-12-03 10:02:05,796 - INFO - problem_instance short name: n_h3_0
+2024-12-03 10:02:05,796 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,796 - INFO - task UUID: 77c3a92c-066c-4043-a4a1-5e8324014d0b...
+2024-12-03 10:02:05,797 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,797 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,798 - INFO - number of supporting files: 2
+2024-12-03 10:02:05,798 - INFO - supporting data file UUID: 9820e181-088a-4b00-8a14-8cafb952ccdd.
+2024-12-03 10:02:05,798 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz.
+2024-12-03 10:02:05,798 - INFO - assuming fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz is an FCIDUMP file.
+2024-12-03 10:02:05,804 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,804 - INFO - instance_data_object_uuid 9820e181-088a-4b00-8a14-8cafb952ccdd is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,804 - INFO - supporting data file UUID: e3cda046-ae0d-47d9-b012-7f1e5f632f71.
+2024-12-03 10:02:05,804 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk.
+2024-12-03 10:02:05,804 - INFO - assuming n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:05,804 - INFO - task UUID: 1094e868-f84e-403b-9b54-50802b1cdb60...
+2024-12-03 10:02:05,805 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,806 - INFO - number of orbitals:  72
+2024-12-03 10:02:05,806 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,806 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,806 - INFO - moving on ...
+2024-12-03 10:02:05,806 - INFO - parsing ../problem_instances/problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json
+2024-12-03 10:02:05,806 - INFO - problem_instance UUID: 0c1dfb55-f021-409a-80b1-79c8c2908095
+2024-12-03 10:02:05,806 - INFO - problem_instance short name: si2_h6_0
+2024-12-03 10:02:05,806 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,806 - INFO - task UUID: 109f95c5-8561-458c-8f41-72be596b87e6...
+2024-12-03 10:02:05,807 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,807 - INFO - number of orbitals:  66
+2024-12-03 10:02:05,807 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,807 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,807 - INFO - moving on ...
+2024-12-03 10:02:05,807 - INFO - parsing ../problem_instances/problem_instance.ozone.9560107e-f1ad-4480-aa51-ef03edda6e19.json
+2024-12-03 10:02:05,808 - INFO - problem_instance UUID: 9560107e-f1ad-4480-aa51-ef03edda6e19
+2024-12-03 10:02:05,808 - INFO - problem_instance short name: ozone
+2024-12-03 10:02:05,808 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,808 - INFO - task UUID: 881f5275-83eb-470c-80fe-eebb7ced30e9...
+2024-12-03 10:02:05,808 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,808 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,808 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,809 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,810 - INFO - number of orbitals:  42
+2024-12-03 10:02:05,810 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,810 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,810 - INFO - moving on ...
+2024-12-03 10:02:05,810 - INFO - task UUID: e0de65ed-e45e-46e0-a57b-c6ad4efbdafe...
+2024-12-03 10:02:05,810 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,810 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,810 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,811 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,812 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,812 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,812 - INFO - supporting data file UUID: 598f7475-c056-4a46-8d20-5159c73e5d02.
+2024-12-03 10:02:05,812 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz.
+2024-12-03 10:02:05,812 - INFO - assuming FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz is an FCIDUMP file.
+2024-12-03 10:02:05,818 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,818 - INFO - instance_data_object_uuid 598f7475-c056-4a46-8d20-5159c73e5d02 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,818 - INFO - task UUID: 6918e02b-1e04-40bf-a800-1c9ed100d261...
+2024-12-03 10:02:05,818 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,819 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,819 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,820 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,821 - INFO - number of orbitals:  90
+2024-12-03 10:02:05,821 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,821 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,821 - INFO - moving on ...
+2024-12-03 10:02:05,821 - INFO - task UUID: a2ad41b8-37bb-44e1-be3e-df1052952e9c...
+2024-12-03 10:02:05,821 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,821 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,821 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,822 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,823 - INFO - number of orbitals:  42
+2024-12-03 10:02:05,823 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,823 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,823 - INFO - moving on ...
+2024-12-03 10:02:05,823 - INFO - task UUID: b4968ccd-6711-4173-8f80-f16094b3e0cd...
+2024-12-03 10:02:05,823 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,824 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,824 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,825 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,826 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,826 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,826 - INFO - supporting data file UUID: 93698b08-3188-4961-b551-50ac2c1e62b3.
+2024-12-03 10:02:05,826 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz.
+2024-12-03 10:02:05,826 - INFO - assuming FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz is an FCIDUMP file.
+2024-12-03 10:02:05,832 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,832 - INFO - instance_data_object_uuid 93698b08-3188-4961-b551-50ac2c1e62b3 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,832 - INFO - task UUID: ee2925f1-a302-4c21-b33c-5cb30b10270f...
+2024-12-03 10:02:05,832 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,833 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,833 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,834 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,834 - INFO - number of orbitals:  90
+2024-12-03 10:02:05,835 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,835 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,835 - INFO - moving on ...
+2024-12-03 10:02:05,835 - INFO - parsing ../problem_instances/problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json
+2024-12-03 10:02:05,835 - INFO - problem_instance UUID: e3e78b41-577d-4536-a63f-7e968eeb6493
+2024-12-03 10:02:05,835 - INFO - problem_instance short name: f2_0
+2024-12-03 10:02:05,835 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,835 - INFO - task UUID: 94fc2317-29af-43a1-aaec-dade9850ca27...
+2024-12-03 10:02:05,836 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,836 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,836 - INFO - number of supporting files: 2
+2024-12-03 10:02:05,837 - INFO - supporting data file UUID: ac269a87-2bc4-458e-8f4a-64f524c77044.
+2024-12-03 10:02:05,837 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz.
+2024-12-03 10:02:05,837 - INFO - assuming fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz is an FCIDUMP file.
+2024-12-03 10:02:05,843 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,843 - INFO - instance_data_object_uuid ac269a87-2bc4-458e-8f4a-64f524c77044 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,843 - INFO - supporting data file UUID: 6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.
+2024-12-03 10:02:05,844 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk.
+2024-12-03 10:02:05,844 - INFO - assuming f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:05,844 - INFO - task UUID: fa8e83f2-cec5-4609-9b77-d713608a6b53...
+2024-12-03 10:02:05,845 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,845 - INFO - number of orbitals:  110
+2024-12-03 10:02:05,845 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,845 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,845 - INFO - moving on ...
+2024-12-03 10:02:05,845 - INFO - task UUID: 3fb371ad-c738-40ae-b9ae-80e5bce8f2ac...
+2024-12-03 10:02:05,846 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,847 - INFO - number of orbitals:  60
+2024-12-03 10:02:05,847 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,847 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,847 - INFO - moving on ...
+2024-12-03 10:02:05,847 - INFO - parsing ../problem_instances/problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json
+2024-12-03 10:02:05,847 - INFO - problem_instance UUID: 67f72316-2262-44fb-8c0a-e159e1cd0cf0
+2024-12-03 10:02:05,847 - INFO - problem_instance short name: Sc_0
+2024-12-03 10:02:05,847 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,847 - INFO - task UUID: fb87d637-aaab-4e8f-8898-4ecca8bd0fe0...
+2024-12-03 10:02:05,848 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,849 - INFO - number of orbitals:  54
+2024-12-03 10:02:05,849 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,849 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,849 - INFO - moving on ...
+2024-12-03 10:02:05,849 - INFO - task UUID: 96c6a0d7-8a1e-4189-a934-833b80ade346...
+2024-12-03 10:02:05,850 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,850 - INFO - number of orbitals:  135
+2024-12-03 10:02:05,850 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,850 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,850 - INFO - moving on ...
+2024-12-03 10:02:05,850 - INFO - task UUID: dc1da839-0ccc-434c-bf9c-a3874ffc3b1c...
+2024-12-03 10:02:05,851 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,852 - INFO - number of orbitals:  88
+2024-12-03 10:02:05,852 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,852 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,852 - INFO - moving on ...
+2024-12-03 10:02:05,852 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
+2024-12-03 10:02:05,852 - INFO - problem_instance UUID: a37c86c0-1937-4f05-83ab-08a5fd104b7e
+2024-12-03 10:02:05,852 - INFO - problem_instance short name: planted_solution_0003
+2024-12-03 10:02:05,852 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,852 - INFO - task UUID: 472bbfb1-c081-4df6-b966-32ce1194ab8c...
+2024-12-03 10:02:05,853 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,854 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,854 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,854 - INFO - supporting data file UUID: efddd28a-383d-4929-9335-22e54ba2ffbe.
+2024-12-03 10:02:05,854 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz.
+2024-12-03 10:02:05,854 - INFO - assuming fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz is an FCIDUMP file.
+2024-12-03 10:02:05,860 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,860 - INFO - instance_data_object_uuid efddd28a-383d-4929-9335-22e54ba2ffbe is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,860 - INFO - parsing ../problem_instances/problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json
+2024-12-03 10:02:05,860 - INFO - problem_instance UUID: 162f41da-af43-427c-a8bc-ae9fa97ace95
+2024-12-03 10:02:05,861 - INFO - problem_instance short name: O_0
+2024-12-03 10:02:05,861 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,861 - INFO - task UUID: 402d5237-16a3-4eb8-8bd4-5dcf2cb14c36...
+2024-12-03 10:02:05,862 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,862 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,862 - INFO - number of supporting files: 2
+2024-12-03 10:02:05,862 - INFO - supporting data file UUID: c3e26bde-f8e2-4e34-a833-9176dc6c5d58.
+2024-12-03 10:02:05,862 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz.
+2024-12-03 10:02:05,862 - INFO - assuming fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz is an FCIDUMP file.
+2024-12-03 10:02:05,869 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,869 - INFO - instance_data_object_uuid c3e26bde-f8e2-4e34-a833-9176dc6c5d58 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,869 - INFO - supporting data file UUID: ea4019d6-415e-4efd-8627-d973327ce19e.
+2024-12-03 10:02:05,869 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk.
+2024-12-03 10:02:05,869 - INFO - assuming O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:05,869 - INFO - task UUID: b4e88a1e-f05f-4ff7-bd91-b24a5073c6ca...
+2024-12-03 10:02:05,871 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,871 - INFO - number of orbitals:  79
+2024-12-03 10:02:05,871 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,871 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,871 - INFO - moving on ...
+2024-12-03 10:02:05,871 - INFO - task UUID: 85a3a8d6-f2c7-458c-bbc3-25fd76d9afc0...
+2024-12-03 10:02:05,872 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,873 - INFO - number of orbitals:  45
+2024-12-03 10:02:05,873 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,873 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,873 - INFO - moving on ...
+2024-12-03 10:02:05,873 - INFO - parsing ../problem_instances/problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json
+2024-12-03 10:02:05,873 - INFO - problem_instance UUID: a14a1e28-71c5-4e23-bf6e-dd9662a6df58
+2024-12-03 10:02:05,873 - INFO - problem_instance short name: V_0
+2024-12-03 10:02:05,873 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,873 - INFO - task UUID: 0f0c8766-4bf5-4c1e-991a-9dafe9bc8f27...
+2024-12-03 10:02:05,874 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,874 - INFO - number of orbitals:  54
+2024-12-03 10:02:05,874 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,874 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,875 - INFO - moving on ...
+2024-12-03 10:02:05,875 - INFO - task UUID: 338f4b6e-775c-413b-a508-9132659ebbc3...
+2024-12-03 10:02:05,876 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,876 - INFO - number of orbitals:  88
+2024-12-03 10:02:05,876 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,876 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,876 - INFO - moving on ...
+2024-12-03 10:02:05,876 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
+2024-12-03 10:02:05,876 - INFO - problem_instance UUID: 3d3b9e8a-7842-4ca1-bd82-eddb9804972d
+2024-12-03 10:02:05,876 - INFO - problem_instance short name: planted_solution_0001
+2024-12-03 10:02:05,876 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,877 - INFO - task UUID: be3812d3-5975-4736-8a23-96d64e50e66a...
+2024-12-03 10:02:05,878 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,878 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,878 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,878 - INFO - supporting data file UUID: 3add17d8-cb86-4ae5-8474-96d272269d80.
+2024-12-03 10:02:05,878 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz.
+2024-12-03 10:02:05,878 - INFO - assuming fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz is an FCIDUMP file.
+2024-12-03 10:02:05,886 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,887 - INFO - instance_data_object_uuid 3add17d8-cb86-4ae5-8474-96d272269d80 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,887 - INFO - parsing ../problem_instances/problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json
+2024-12-03 10:02:05,887 - INFO - problem_instance UUID: 0b91f99e-8de5-415d-a78e-f80e45d621ca
+2024-12-03 10:02:05,887 - INFO - problem_instance short name: TiO_0
+2024-12-03 10:02:05,887 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,887 - INFO - task UUID: 84aa9e2d-18e6-4689-9274-28e89ef44080...
+2024-12-03 10:02:05,889 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,889 - INFO - number of orbitals:  76
+2024-12-03 10:02:05,889 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,889 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,889 - INFO - moving on ...
+2024-12-03 10:02:05,889 - INFO - parsing ../problem_instances/problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json
+2024-12-03 10:02:05,889 - INFO - problem_instance UUID: c1e4c7dd-2dc4-4dd0-889d-fb34f602965a
+2024-12-03 10:02:05,889 - INFO - problem_instance short name: Ti_0
+2024-12-03 10:02:05,889 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,889 - INFO - task UUID: ab61c91a-68ea-401f-a3ad-392e83ee802e...
+2024-12-03 10:02:05,890 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,891 - INFO - number of orbitals:  54
+2024-12-03 10:02:05,891 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,891 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,891 - INFO - moving on ...
+2024-12-03 10:02:05,891 - INFO - task UUID: 0c023ffe-8453-4f5f-b29e-7863589fb191...
+2024-12-03 10:02:05,892 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,892 - INFO - number of orbitals:  88
+2024-12-03 10:02:05,892 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,892 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,892 - INFO - moving on ...
+2024-12-03 10:02:05,892 - INFO - parsing ../problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json
+2024-12-03 10:02:05,892 - INFO - problem_instance UUID: 7ca1486c-06a5-47c1-b8ab-eab491ffc68b
+2024-12-03 10:02:05,893 - INFO - problem_instance short name: c_h2_singlet_0
+2024-12-03 10:02:05,893 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,893 - INFO - task UUID: 5f0ac7ac-1dcc-46a6-bfa0-6e76c73a0bdd...
+2024-12-03 10:02:05,894 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,894 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,894 - INFO - number of supporting files: 2
+2024-12-03 10:02:05,894 - INFO - supporting data file UUID: 290cfb48-dbdd-4915-bbaf-b0bc69fa070c.
+2024-12-03 10:02:05,894 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz.
+2024-12-03 10:02:05,894 - INFO - assuming fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz is an FCIDUMP file.
+2024-12-03 10:02:05,900 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,901 - INFO - instance_data_object_uuid 290cfb48-dbdd-4915-bbaf-b0bc69fa070c is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,901 - INFO - supporting data file UUID: c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.
+2024-12-03 10:02:05,901 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk.
+2024-12-03 10:02:05,901 - INFO - assuming c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:05,901 - INFO - task UUID: 6a16e45d-545d-4827-9617-3c83fb323a97...
+2024-12-03 10:02:05,902 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,902 - INFO - number of orbitals:  115
+2024-12-03 10:02:05,903 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,903 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,903 - INFO - moving on ...
+2024-12-03 10:02:05,903 - INFO - task UUID: 8fa0ddcf-9b98-4144-8250-522f38c28b02...
+2024-12-03 10:02:05,904 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,904 - INFO - number of orbitals:  58
+2024-12-03 10:02:05,904 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,904 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,904 - INFO - moving on ...
+2024-12-03 10:02:05,904 - INFO - parsing ../problem_instances/problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json
+2024-12-03 10:02:05,904 - INFO - problem_instance UUID: 68f1a091-8652-4095-ba31-56f0e02e27d3
+2024-12-03 10:02:05,904 - INFO - problem_instance short name: si_o_0
+2024-12-03 10:02:05,904 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,904 - INFO - task UUID: 88a6b9fd-e159-4059-9ee5-ba718fd624dc...
+2024-12-03 10:02:05,906 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,906 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,906 - INFO - number of supporting files: 2
+2024-12-03 10:02:05,906 - INFO - supporting data file UUID: ab244b36-ab52-4cce-b50a-2b04d8c548e7.
+2024-12-03 10:02:05,906 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz.
+2024-12-03 10:02:05,906 - INFO - assuming fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz is an FCIDUMP file.
+2024-12-03 10:02:05,912 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,912 - INFO - instance_data_object_uuid ab244b36-ab52-4cce-b50a-2b04d8c548e7 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,912 - INFO - supporting data file UUID: c2098b79-b369-4b4b-be59-d4e3953debbd.
+2024-12-03 10:02:05,912 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk.
+2024-12-03 10:02:05,912 - INFO - assuming si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:05,912 - INFO - task UUID: cca08104-f5f6-407f-9c62-faadc8f29bec...
+2024-12-03 10:02:05,913 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,913 - INFO - number of orbitals:  114
+2024-12-03 10:02:05,913 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,913 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,913 - INFO - moving on ...
+2024-12-03 10:02:05,913 - INFO - task UUID: 8aa559b0-3aae-4850-a2d7-14e037ce26c0...
+2024-12-03 10:02:05,914 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,915 - INFO - number of orbitals:  64
+2024-12-03 10:02:05,915 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,915 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,915 - INFO - moving on ...
+2024-12-03 10:02:05,915 - INFO - parsing ../problem_instances/problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json
+2024-12-03 10:02:05,915 - INFO - problem_instance UUID: 886ad5bf-d487-48c8-b08c-c9f82b84ed5d
+2024-12-03 10:02:05,915 - INFO - problem_instance short name: CuO_0
+2024-12-03 10:02:05,915 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,915 - INFO - task UUID: 37e1f17b-384d-423d-860b-c75b9dcff951...
+2024-12-03 10:02:05,916 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,916 - INFO - number of orbitals:  76
+2024-12-03 10:02:05,916 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,916 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,916 - INFO - moving on ...
+2024-12-03 10:02:05,916 - INFO - parsing ../problem_instances/problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json
+2024-12-03 10:02:05,917 - INFO - problem_instance UUID: 33c9a058-7a67-454c-856c-2519ba55b44d
+2024-12-03 10:02:05,917 - INFO - problem_instance short name: Fe_1
+2024-12-03 10:02:05,917 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,917 - INFO - task UUID: a7e26b10-bd6b-457c-978e-9050f6529007...
+2024-12-03 10:02:05,918 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,918 - INFO - number of orbitals:  54
+2024-12-03 10:02:05,918 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,918 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,918 - INFO - moving on ...
+2024-12-03 10:02:05,918 - INFO - task UUID: 6ab8d16c-b8f3-4780-b278-dad81646ca8c...
+2024-12-03 10:02:05,919 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,919 - INFO - number of orbitals:  88
+2024-12-03 10:02:05,920 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,920 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,920 - INFO - moving on ...
+2024-12-03 10:02:05,921 - INFO - parsing ../problem_instances/problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json
+2024-12-03 10:02:05,921 - INFO - problem_instance UUID: 9823b0dd-87b6-4793-9741-e8cbcf2b50c0
+2024-12-03 10:02:05,921 - INFO - problem_instance short name: Ti_1
+2024-12-03 10:02:05,921 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,921 - INFO - task UUID: 2cd76a23-0514-458a-b588-94e2d10564d3...
+2024-12-03 10:02:05,922 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,922 - INFO - number of orbitals:  54
+2024-12-03 10:02:05,922 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,922 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,922 - INFO - moving on ...
+2024-12-03 10:02:05,922 - INFO - task UUID: c7049602-5460-4277-8148-d9c66012f8f0...
+2024-12-03 10:02:05,925 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,925 - INFO - number of orbitals:  88
+2024-12-03 10:02:05,925 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,926 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,926 - INFO - moving on ...
+2024-12-03 10:02:05,926 - INFO - parsing ../problem_instances/problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json
+2024-12-03 10:02:05,926 - INFO - problem_instance UUID: 02a8c4e9-9d15-4742-b4cc-7f47f69da0e5
+2024-12-03 10:02:05,926 - INFO - problem_instance short name: Cr_1
+2024-12-03 10:02:05,926 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,926 - INFO - task UUID: b24b71b9-971a-4aca-9fc0-7198d16ca9ed...
+2024-12-03 10:02:05,927 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,927 - INFO - number of orbitals:  54
+2024-12-03 10:02:05,927 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,927 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,927 - INFO - moving on ...
+2024-12-03 10:02:05,927 - INFO - task UUID: e604a906-55fa-4b3f-bf17-c24a30312b84...
+2024-12-03 10:02:05,928 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,929 - INFO - number of orbitals:  135
+2024-12-03 10:02:05,929 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,929 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,929 - INFO - moving on ...
+2024-12-03 10:02:05,929 - INFO - task UUID: f4b120e9-acd0-4c7c-89e2-cc082f52f5cf...
+2024-12-03 10:02:05,930 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,930 - INFO - number of orbitals:  88
+2024-12-03 10:02:05,930 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,930 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,930 - INFO - moving on ...
+2024-12-03 10:02:05,930 - INFO - parsing ../problem_instances/problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json
+2024-12-03 10:02:05,930 - INFO - problem_instance UUID: 5524b5e5-adba-4322-9808-69e75e4335b2
+2024-12-03 10:02:05,930 - INFO - problem_instance short name: h3_c_o_h_0
+2024-12-03 10:02:05,930 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,930 - INFO - task UUID: fc3586af-0290-4a4a-81e1-422a1d331a09...
+2024-12-03 10:02:05,931 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,932 - INFO - number of orbitals:  48
+2024-12-03 10:02:05,932 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,932 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,932 - INFO - moving on ...
+2024-12-03 10:02:05,932 - INFO - task UUID: 7ecc9a42-2b18-4179-81ec-583598fa579b...
+2024-12-03 10:02:05,933 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,933 - INFO - number of orbitals:  116
+2024-12-03 10:02:05,933 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,933 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,933 - INFO - moving on ...
+2024-12-03 10:02:05,933 - INFO - parsing ../problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
+2024-12-03 10:02:05,934 - INFO - problem_instance UUID: dc8bdc56-5ebd-4996-6b81-81b1a06d8c76
+2024-12-03 10:02:05,934 - INFO - problem_instance short name: blue_dimer
+2024-12-03 10:02:05,934 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-03 10:02:05,934 - INFO - task UUID: 9da97ef6-4bad-4c82-8576-9b8e539a7ba8...
+2024-12-03 10:02:05,934 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,934 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,934 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,935 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,936 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,936 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,936 - INFO - supporting data file UUID: 46967cfc-d867-40e8-bef0-9655c46cef29.
+2024-12-03 10:02:05,936 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz.
+2024-12-03 10:02:05,936 - INFO - assuming fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz is an FCIDUMP file.
+2024-12-03 10:02:05,941 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,941 - INFO - instance_data_object_uuid 46967cfc-d867-40e8-bef0-9655c46cef29 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,942 - INFO - task UUID: f20db1b1-86e3-4ddf-96ff-a6d37f331935...
+2024-12-03 10:02:05,942 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,942 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,942 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,943 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,943 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,944 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,944 - INFO - supporting data file UUID: 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.
+2024-12-03 10:02:05,944 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz.
+2024-12-03 10:02:05,944 - INFO - assuming fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz is an FCIDUMP file.
+2024-12-03 10:02:05,950 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,950 - INFO - instance_data_object_uuid 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,950 - INFO - task UUID: 742be33c-0982-4b06-b324-1d86242e28d9...
+2024-12-03 10:02:05,950 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,950 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,950 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,952 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,952 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,953 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,953 - INFO - supporting data file UUID: 7db0f859-073f-46af-9325-016a67229a4b.
+2024-12-03 10:02:05,953 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz.
+2024-12-03 10:02:05,953 - INFO - assuming fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz is an FCIDUMP file.
+2024-12-03 10:02:05,959 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,959 - INFO - instance_data_object_uuid 7db0f859-073f-46af-9325-016a67229a4b is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,959 - INFO - task UUID: 3b49563d-948a-4ecb-84a0-d3c0c2c0d217...
+2024-12-03 10:02:05,959 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,959 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,959 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,961 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,962 - INFO - number of orbitals:  36
+2024-12-03 10:02:05,962 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,962 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,962 - INFO - moving on ...
+2024-12-03 10:02:05,962 - INFO - task UUID: 950da653-13ce-4cd7-95d8-5045ab03d4bc...
+2024-12-03 10:02:05,962 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,962 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,962 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,963 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,964 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,964 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,964 - INFO - supporting data file UUID: a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.
+2024-12-03 10:02:05,964 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz.
+2024-12-03 10:02:05,964 - INFO - assuming fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz is an FCIDUMP file.
+2024-12-03 10:02:05,970 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,970 - INFO - instance_data_object_uuid a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,970 - INFO - task UUID: 13821f5c-78a6-485c-9006-a17a234cde9f...
+2024-12-03 10:02:05,970 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,970 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,970 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,971 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,972 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,972 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,972 - INFO - supporting data file UUID: d9707874-28d5-48b6-824e-a2e6c8753437.
+2024-12-03 10:02:05,972 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz.
+2024-12-03 10:02:05,973 - INFO - assuming fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz is an FCIDUMP file.
+2024-12-03 10:02:05,979 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,979 - INFO - instance_data_object_uuid d9707874-28d5-48b6-824e-a2e6c8753437 is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,979 - INFO - task UUID: 765594e5-44ac-41a2-89a7-f2ac03536379...
+2024-12-03 10:02:05,980 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,980 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,980 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,982 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,982 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,982 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,982 - INFO - supporting data file UUID: 727ab190-e399-4bb6-a9b3-20ae57789bac.
+2024-12-03 10:02:05,982 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz.
+2024-12-03 10:02:05,982 - INFO - assuming fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz is an FCIDUMP file.
+2024-12-03 10:02:05,989 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:05,989 - INFO - instance_data_object_uuid 727ab190-e399-4bb6-a9b3-20ae57789bac is already in the feature database.  Skipping it!
+2024-12-03 10:02:05,989 - INFO - task UUID: 858b9683-fc6c-4ebe-8c33-27f0d848f24f...
+2024-12-03 10:02:05,989 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,989 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,989 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,991 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,991 - INFO - number of orbitals:  36
+2024-12-03 10:02:05,992 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:05,992 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:05,992 - INFO - moving on ...
+2024-12-03 10:02:05,992 - INFO - task UUID: 1a013e9f-7eab-4a1b-b486-1d9e2d99e754...
+2024-12-03 10:02:05,992 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:05,992 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:05,992 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:05,994 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:05,995 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:05,995 - INFO - number of supporting files: 1
+2024-12-03 10:02:05,995 - INFO - supporting data file UUID: 6bf3207c-664b-4ed3-8e74-82b42e277234.
+2024-12-03 10:02:05,995 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz.
+2024-12-03 10:02:05,995 - INFO - assuming fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz is an FCIDUMP file.
+2024-12-03 10:02:06,003 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,003 - INFO - instance_data_object_uuid 6bf3207c-664b-4ed3-8e74-82b42e277234 is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,003 - INFO - task UUID: 001a0d11-165a-49c5-a334-643023029f40...
+2024-12-03 10:02:06,004 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,004 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,004 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,006 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,007 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,007 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,007 - INFO - supporting data file UUID: fb3ecfad-6450-423e-aa58-d5cddab6f0f6.
+2024-12-03 10:02:06,007 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz.
+2024-12-03 10:02:06,007 - INFO - assuming fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz is an FCIDUMP file.
+2024-12-03 10:02:06,015 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,015 - INFO - instance_data_object_uuid fb3ecfad-6450-423e-aa58-d5cddab6f0f6 is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,016 - INFO - task UUID: 1c9508e3-b9fe-44f1-ae58-c6339ef43f47...
+2024-12-03 10:02:06,016 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,016 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,016 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,018 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,018 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,019 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,019 - INFO - supporting data file UUID: dc406285-bac1-4b99-afbf-06728b7d699b.
+2024-12-03 10:02:06,019 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz.
+2024-12-03 10:02:06,019 - INFO - assuming fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz is an FCIDUMP file.
+2024-12-03 10:02:06,027 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,027 - INFO - instance_data_object_uuid dc406285-bac1-4b99-afbf-06728b7d699b is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,027 - INFO - task UUID: 6713517a-ab65-4381-aae1-0839dcd6c1a0...
+2024-12-03 10:02:06,027 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,027 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,027 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,029 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,030 - INFO - number of orbitals:  36
+2024-12-03 10:02:06,030 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,030 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,030 - INFO - moving on ...
+2024-12-03 10:02:06,030 - INFO - parsing ../problem_instances/problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json
+2024-12-03 10:02:06,030 - INFO - problem_instance UUID: e48e7467-1fcd-478b-a599-f4ce881c57b9
+2024-12-03 10:02:06,030 - INFO - problem_instance short name: li_f_0
+2024-12-03 10:02:06,030 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,030 - INFO - task UUID: 80043b93-039c-4d5a-abcb-84b8f25f7abb...
+2024-12-03 10:02:06,032 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,032 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,032 - INFO - number of supporting files: 2
+2024-12-03 10:02:06,032 - INFO - supporting data file UUID: 19cf5a4d-e90f-4ab1-a062-b20089724a63.
+2024-12-03 10:02:06,032 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz.
+2024-12-03 10:02:06,032 - INFO - assuming fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz is an FCIDUMP file.
+2024-12-03 10:02:06,039 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,040 - INFO - instance_data_object_uuid 19cf5a4d-e90f-4ab1-a062-b20089724a63 is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,040 - INFO - supporting data file UUID: e04452b6-2617-4dd7-a493-1d3e5e02639a.
+2024-12-03 10:02:06,040 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk.
+2024-12-03 10:02:06,040 - INFO - assuming li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:06,040 - INFO - task UUID: 0485949f-722c-49ee-a748-eec54801f021...
+2024-12-03 10:02:06,041 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,042 - INFO - number of orbitals:  110
+2024-12-03 10:02:06,042 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,042 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,042 - INFO - moving on ...
+2024-12-03 10:02:06,042 - INFO - task UUID: b80345ff-5df9-4fb3-86ab-0a25188b296d...
+2024-12-03 10:02:06,043 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,043 - INFO - number of orbitals:  60
+2024-12-03 10:02:06,043 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,043 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,043 - INFO - moving on ...
+2024-12-03 10:02:06,043 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
+2024-12-03 10:02:06,043 - INFO - problem_instance UUID: b57eb979-5c09-4974-97b4-5862e109a1ae
+2024-12-03 10:02:06,043 - INFO - problem_instance short name: planted_solution_0008
+2024-12-03 10:02:06,043 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,044 - INFO - task UUID: af56de36-35aa-44b9-8eb7-b9c1e8f7d0f3...
+2024-12-03 10:02:06,045 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,045 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,045 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,045 - INFO - supporting data file UUID: 44060124-8f2d-4a91-80a9-5a29f0f4f716.
+2024-12-03 10:02:06,045 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz.
+2024-12-03 10:02:06,045 - INFO - assuming fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz is an FCIDUMP file.
+2024-12-03 10:02:06,051 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,051 - INFO - instance_data_object_uuid 44060124-8f2d-4a91-80a9-5a29f0f4f716 is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,051 - INFO - parsing ../problem_instances/problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json
+2024-12-03 10:02:06,052 - INFO - problem_instance UUID: 586ce6a9-1876-459e-9b6c-be8bb1c4d1a5
+2024-12-03 10:02:06,052 - INFO - problem_instance short name: h_cl_0
+2024-12-03 10:02:06,052 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,052 - INFO - task UUID: fa3bc2a8-8067-4088-909a-2ddfa655ebfb...
+2024-12-03 10:02:06,053 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,054 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,054 - INFO - number of supporting files: 2
+2024-12-03 10:02:06,054 - INFO - supporting data file UUID: 5373214f-f344-4bdb-8840-5acf3b4c07c2.
+2024-12-03 10:02:06,054 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz.
+2024-12-03 10:02:06,054 - INFO - assuming fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz is an FCIDUMP file.
+2024-12-03 10:02:06,062 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,062 - INFO - instance_data_object_uuid 5373214f-f344-4bdb-8840-5acf3b4c07c2 is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,062 - INFO - supporting data file UUID: 9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.
+2024-12-03 10:02:06,062 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk.
+2024-12-03 10:02:06,063 - INFO - assuming h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:06,063 - INFO - task UUID: 8f39fc4f-91dc-4f67-ab5c-00e8ffc866c4...
+2024-12-03 10:02:06,064 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,065 - INFO - number of orbitals:  89
+2024-12-03 10:02:06,065 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,065 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,065 - INFO - moving on ...
+2024-12-03 10:02:06,065 - INFO - task UUID: f0637f33-3c53-4f01-8cf7-cfd9c6f39a51...
+2024-12-03 10:02:06,066 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,067 - INFO - number of orbitals:  48
+2024-12-03 10:02:06,067 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,067 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,067 - INFO - moving on ...
+2024-12-03 10:02:06,067 - INFO - parsing ../problem_instances/problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
+2024-12-03 10:02:06,067 - INFO - problem_instance UUID: 90d4e4fc-1216-4846-b45f-198c0530e29b
+2024-12-03 10:02:06,067 - INFO - problem_instance short name: mo2_n2
+2024-12-03 10:02:06,067 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,067 - INFO - task UUID: e3a07092-d1e5-4867-a4d7-d0258f9df6db...
+2024-12-03 10:02:06,067 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,068 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,068 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,069 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,070 - INFO - number of orbitals:  69
+2024-12-03 10:02:06,070 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,070 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,070 - INFO - moving on ...
+2024-12-03 10:02:06,070 - INFO - task UUID: 138733f0-08f5-4077-b848-813c8ec53c79...
+2024-12-03 10:02:06,070 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,071 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,071 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,072 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,073 - INFO - number of orbitals:  70
+2024-12-03 10:02:06,073 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,073 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,073 - INFO - moving on ...
+2024-12-03 10:02:06,073 - INFO - task UUID: 79b74ad4-afa8-458f-87a3-a5ec339056c6...
+2024-12-03 10:02:06,073 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,074 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,074 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,075 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,076 - INFO - number of orbitals:  69
+2024-12-03 10:02:06,076 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,076 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,076 - INFO - moving on ...
+2024-12-03 10:02:06,076 - INFO - parsing ../problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json
+2024-12-03 10:02:06,076 - INFO - problem_instance UUID: 0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57
+2024-12-03 10:02:06,076 - INFO - problem_instance short name: p_h3_0
+2024-12-03 10:02:06,076 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,077 - INFO - task UUID: af399f2b-a4f8-4fec-aca2-7c126ed989a5...
+2024-12-03 10:02:06,078 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,078 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,078 - INFO - number of supporting files: 2
+2024-12-03 10:02:06,078 - INFO - supporting data file UUID: 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.
+2024-12-03 10:02:06,078 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz.
+2024-12-03 10:02:06,078 - INFO - assuming fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz is an FCIDUMP file.
+2024-12-03 10:02:06,084 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,085 - INFO - instance_data_object_uuid 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1 is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,085 - INFO - supporting data file UUID: e7dafb07-2975-4414-9924-2f8037778aee.
+2024-12-03 10:02:06,085 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk.
+2024-12-03 10:02:06,085 - INFO - assuming p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:06,085 - INFO - task UUID: 819ff18a-5aad-46df-83ef-bd209e44936b...
+2024-12-03 10:02:06,086 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,087 - INFO - number of orbitals:  76
+2024-12-03 10:02:06,087 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,087 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,087 - INFO - moving on ...
+2024-12-03 10:02:06,087 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
+2024-12-03 10:02:06,087 - INFO - problem_instance UUID: 766ba2da-e72a-4e03-a739-f97269026fc4
+2024-12-03 10:02:06,087 - INFO - problem_instance short name: planted_solution_0011
+2024-12-03 10:02:06,087 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,087 - INFO - task UUID: 0021e256-8e13-42db-839d-e9155e8af82c...
+2024-12-03 10:02:06,089 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,089 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,089 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,089 - INFO - supporting data file UUID: befcf6f0-cfcb-49b7-b661-de48ad8a44c8.
+2024-12-03 10:02:06,089 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz.
+2024-12-03 10:02:06,089 - INFO - assuming fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz is an FCIDUMP file.
+2024-12-03 10:02:06,097 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,097 - INFO - instance_data_object_uuid befcf6f0-cfcb-49b7-b661-de48ad8a44c8 is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,098 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
+2024-12-03 10:02:06,098 - INFO - problem_instance UUID: 42958a3e-8b35-4992-acd8-6711848066c1
+2024-12-03 10:02:06,098 - INFO - problem_instance short name: planted_solution_0006
+2024-12-03 10:02:06,098 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,098 - INFO - task UUID: d28f02ba-d43f-4df9-a01a-f1e8ac326e08...
+2024-12-03 10:02:06,099 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,100 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,100 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,100 - INFO - supporting data file UUID: a4b9a6bd-4479-44b2-b172-642f74396781.
+2024-12-03 10:02:06,100 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz.
+2024-12-03 10:02:06,100 - INFO - assuming fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz is an FCIDUMP file.
+2024-12-03 10:02:06,106 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,107 - INFO - instance_data_object_uuid a4b9a6bd-4479-44b2-b172-642f74396781 is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,107 - INFO - parsing ../problem_instances/problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json
+2024-12-03 10:02:06,107 - INFO - problem_instance UUID: 1448d27d-bfa9-470f-a6c8-864a295b66f4
+2024-12-03 10:02:06,107 - INFO - problem_instance short name: Cu_0
+2024-12-03 10:02:06,107 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,107 - INFO - task UUID: 7f0518e8-e2c8-4912-8268-4de4cd504084...
+2024-12-03 10:02:06,109 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,109 - INFO - number of orbitals:  54
+2024-12-03 10:02:06,109 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,109 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,109 - INFO - moving on ...
+2024-12-03 10:02:06,109 - INFO - task UUID: 0f5171c4-cf55-4a82-99a2-c72edebce9c9...
+2024-12-03 10:02:06,110 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,111 - INFO - number of orbitals:  88
+2024-12-03 10:02:06,111 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,111 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,111 - INFO - moving on ...
+2024-12-03 10:02:06,111 - INFO - parsing ../problem_instances/problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json
+2024-12-03 10:02:06,111 - INFO - problem_instance UUID: bcc86483-2a7e-4271-b6fc-238ef5e682f6
+2024-12-03 10:02:06,111 - INFO - problem_instance short name: VO_0
+2024-12-03 10:02:06,111 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,111 - INFO - task UUID: 63c089b2-1940-4301-89d6-93ecc98c07f1...
+2024-12-03 10:02:06,113 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,113 - INFO - number of orbitals:  76
+2024-12-03 10:02:06,113 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,113 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,113 - INFO - moving on ...
+2024-12-03 10:02:06,113 - INFO - parsing ../problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-03 10:02:06,113 - INFO - problem_instance UUID: 0e393c20-3915-42b9-a8aa-29bf53548269
+2024-12-03 10:02:06,113 - INFO - problem_instance short name: cl2_0
+2024-12-03 10:02:06,113 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,113 - INFO - task UUID: c01649e2-8c5c-4827-a037-1ede2159e558...
+2024-12-03 10:02:06,114 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,115 - INFO - number of orbitals:  36
+2024-12-03 10:02:06,115 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,115 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,115 - INFO - moving on ...
+2024-12-03 10:02:06,115 - INFO - task UUID: 214bb702-d7bc-4141-8cf3-f6979ba0f67a...
+2024-12-03 10:02:06,116 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,116 - INFO - number of orbitals:  118
+2024-12-03 10:02:06,116 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,116 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,116 - INFO - moving on ...
+2024-12-03 10:02:06,116 - INFO - task UUID: 35e4c771-0f4f-4413-b42f-132f1e606cb0...
+2024-12-03 10:02:06,117 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,118 - INFO - number of orbitals:  68
+2024-12-03 10:02:06,118 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,118 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,118 - INFO - moving on ...
+2024-12-03 10:02:06,118 - INFO - parsing ../problem_instances/problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json
+2024-12-03 10:02:06,118 - INFO - problem_instance UUID: 9fbd9b4c-5ea9-4095-af7b-7d4491399e42
+2024-12-03 10:02:06,118 - INFO - problem_instance short name: c2_h4_0
+2024-12-03 10:02:06,118 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,118 - INFO - task UUID: 26423f2e-e3e1-4bbb-b2ff-52bdae87d65b...
+2024-12-03 10:02:06,119 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,119 - INFO - number of orbitals:  48
+2024-12-03 10:02:06,119 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,119 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,119 - INFO - moving on ...
+2024-12-03 10:02:06,119 - INFO - task UUID: 9757b7c2-d420-4ebb-8da7-38238951a5ca...
+2024-12-03 10:02:06,120 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,121 - INFO - number of orbitals:  116
+2024-12-03 10:02:06,121 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,121 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,121 - INFO - moving on ...
+2024-12-03 10:02:06,121 - INFO - parsing ../problem_instances/problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json
+2024-12-03 10:02:06,121 - INFO - problem_instance UUID: 55d0ed82-0560-4448-8459-c2ba00654d9d
+2024-12-03 10:02:06,121 - INFO - problem_instance short name: FeO_0
+2024-12-03 10:02:06,121 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,121 - INFO - task UUID: b8344eb5-f574-4198-b917-8312240ba288...
+2024-12-03 10:02:06,122 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,122 - INFO - number of orbitals:  76
+2024-12-03 10:02:06,123 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,123 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,123 - INFO - moving on ...
+2024-12-03 10:02:06,123 - INFO - parsing ../problem_instances/problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json
+2024-12-03 10:02:06,123 - INFO - problem_instance UUID: 6d355019-13aa-41fc-a530-31d5f968ba22
+2024-12-03 10:02:06,123 - INFO - problem_instance short name: li_h_0
+2024-12-03 10:02:06,123 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,123 - INFO - task UUID: 92917287-d937-410c-bb70-c1f34224fab7...
+2024-12-03 10:02:06,124 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,124 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,124 - INFO - number of supporting files: 2
+2024-12-03 10:02:06,124 - INFO - supporting data file UUID: 9c6f0876-5690-4391-a98c-0347d111257e.
+2024-12-03 10:02:06,125 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz.
+2024-12-03 10:02:06,125 - INFO - assuming fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz is an FCIDUMP file.
+2024-12-03 10:02:06,131 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,132 - INFO - instance_data_object_uuid 9c6f0876-5690-4391-a98c-0347d111257e is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,132 - INFO - supporting data file UUID: 0be93350-ebd5-4fd0-bbbe-029a7cc7681b.
+2024-12-03 10:02:06,132 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk.
+2024-12-03 10:02:06,132 - INFO - assuming li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:06,132 - INFO - task UUID: 13b4bdcc-1cef-419a-92b1-156febff71d4...
+2024-12-03 10:02:06,134 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,134 - INFO - number of orbitals:  85
+2024-12-03 10:02:06,134 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,134 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,134 - INFO - moving on ...
+2024-12-03 10:02:06,134 - INFO - task UUID: d15db194-aa2d-4de9-8f86-fcffeb82f38b...
+2024-12-03 10:02:06,136 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,136 - INFO - number of orbitals:  44
+2024-12-03 10:02:06,136 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,136 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,136 - INFO - moving on ...
+2024-12-03 10:02:06,136 - INFO - parsing ../problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json
+2024-12-03 10:02:06,137 - INFO - problem_instance UUID: a0a07bfe-aac2-4d61-9425-009953899b3b
+2024-12-03 10:02:06,137 - INFO - problem_instance short name: si_h2_singlet_0
+2024-12-03 10:02:06,137 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,137 - INFO - task UUID: 240f7830-f4e1-4301-b0af-ab8936851796...
+2024-12-03 10:02:06,138 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,139 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,139 - INFO - number of supporting files: 2
+2024-12-03 10:02:06,139 - INFO - supporting data file UUID: 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.
+2024-12-03 10:02:06,139 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz.
+2024-12-03 10:02:06,139 - INFO - assuming fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz is an FCIDUMP file.
+2024-12-03 10:02:06,145 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,145 - INFO - instance_data_object_uuid 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,145 - INFO - supporting data file UUID: d08c3329-01e1-46ce-b57b-25dfe315271e.
+2024-12-03 10:02:06,145 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk.
+2024-12-03 10:02:06,145 - INFO - assuming si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:06,145 - INFO - task UUID: 50de76ad-110a-4c09-836a-64cc60c87f9a...
+2024-12-03 10:02:06,146 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,147 - INFO - number of orbitals:  119
+2024-12-03 10:02:06,147 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,147 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,147 - INFO - moving on ...
+2024-12-03 10:02:06,147 - INFO - task UUID: 5e1dcd34-1373-4f34-b9df-d738a8cf4db6...
+2024-12-03 10:02:06,148 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,148 - INFO - number of orbitals:  62
+2024-12-03 10:02:06,148 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,148 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,148 - INFO - moving on ...
+2024-12-03 10:02:06,148 - INFO - parsing ../problem_instances/problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json
+2024-12-03 10:02:06,149 - INFO - problem_instance UUID: 25fd617b-8e7f-4422-9e97-cc3f6b0d3876
+2024-12-03 10:02:06,149 - INFO - problem_instance short name: h2_c_o_0
+2024-12-03 10:02:06,149 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,149 - INFO - task UUID: d58cb72b-e144-4164-aec0-309aaef6394c...
+2024-12-03 10:02:06,150 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,150 - INFO - number of orbitals:  38
+2024-12-03 10:02:06,150 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,150 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,150 - INFO - moving on ...
+2024-12-03 10:02:06,151 - INFO - task UUID: ed09e1bf-40f3-4bf0-b9c7-7bb1990c5cae...
+2024-12-03 10:02:06,152 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,152 - INFO - number of orbitals:  88
+2024-12-03 10:02:06,152 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,152 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,152 - INFO - moving on ...
+2024-12-03 10:02:06,152 - INFO - parsing ../problem_instances/problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json
+2024-12-03 10:02:06,153 - INFO - problem_instance UUID: 1d0b8322-24b3-407a-8246-07444bb020be
+2024-12-03 10:02:06,153 - INFO - problem_instance short name: s_o2_0
+2024-12-03 10:02:06,153 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,153 - INFO - task UUID: c7cd47fa-1bbd-4859-a0c8-3fd5c287c6db...
+2024-12-03 10:02:06,154 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,154 - INFO - number of orbitals:  46
+2024-12-03 10:02:06,154 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,155 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,155 - INFO - moving on ...
+2024-12-03 10:02:06,155 - INFO - task UUID: 84243fc5-4284-4393-bb1d-b73bf600eb26...
+2024-12-03 10:02:06,156 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,156 - INFO - number of orbitals:  94
+2024-12-03 10:02:06,156 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,156 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,156 - INFO - moving on ...
+2024-12-03 10:02:06,156 - INFO - parsing ../problem_instances/problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json
+2024-12-03 10:02:06,156 - INFO - problem_instance UUID: f90280cc-c860-4ff1-a9ec-4841cec989f7
+2024-12-03 10:02:06,156 - INFO - problem_instance short name: c_s_0
+2024-12-03 10:02:06,156 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,157 - INFO - task UUID: 886855d3-f1a7-4004-a736-417360e81d0a...
+2024-12-03 10:02:06,158 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,158 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,158 - INFO - number of supporting files: 2
+2024-12-03 10:02:06,158 - INFO - supporting data file UUID: 1c5f7390-3d26-4730-addd-b0fbd7591169.
+2024-12-03 10:02:06,158 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz.
+2024-12-03 10:02:06,158 - INFO - assuming fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz is an FCIDUMP file.
+2024-12-03 10:02:06,164 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,164 - INFO - instance_data_object_uuid 1c5f7390-3d26-4730-addd-b0fbd7591169 is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,165 - INFO - supporting data file UUID: 402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.
+2024-12-03 10:02:06,165 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk.
+2024-12-03 10:02:06,165 - INFO - assuming c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:06,165 - INFO - task UUID: 57830810-1133-4c19-9a19-30183dd86a9f...
+2024-12-03 10:02:06,166 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,166 - INFO - number of orbitals:  64
+2024-12-03 10:02:06,167 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,167 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,167 - INFO - moving on ...
+2024-12-03 10:02:06,167 - INFO - parsing ../problem_instances/problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json
+2024-12-03 10:02:06,167 - INFO - problem_instance UUID: d5c7ab73-dfc1-499e-9027-601476004107
+2024-12-03 10:02:06,167 - INFO - problem_instance short name: Cu_1
+2024-12-03 10:02:06,167 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,167 - INFO - task UUID: 5f5fee92-5821-4d38-a54a-d204660f205f...
+2024-12-03 10:02:06,168 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,169 - INFO - number of orbitals:  54
+2024-12-03 10:02:06,169 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,169 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,169 - INFO - moving on ...
+2024-12-03 10:02:06,169 - INFO - task UUID: 1c7f5399-8982-4daf-81a5-7cef4e4588cc...
+2024-12-03 10:02:06,170 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,171 - INFO - number of orbitals:  88
+2024-12-03 10:02:06,171 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,171 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,171 - INFO - moving on ...
+2024-12-03 10:02:06,171 - INFO - parsing ../problem_instances/problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json
+2024-12-03 10:02:06,171 - INFO - problem_instance UUID: 11c8be98-d9c9-40ea-8d88-ea8c555028f6
+2024-12-03 10:02:06,171 - INFO - problem_instance short name: Mn_1
+2024-12-03 10:02:06,171 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,171 - INFO - task UUID: 9d82f7d4-165d-4499-8add-361a770d1d44...
+2024-12-03 10:02:06,173 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,173 - INFO - number of orbitals:  54
+2024-12-03 10:02:06,173 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,173 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,173 - INFO - moving on ...
+2024-12-03 10:02:06,173 - INFO - task UUID: 29eecba9-3d4d-4672-8b19-475f53b2f1be...
+2024-12-03 10:02:06,174 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,175 - INFO - number of orbitals:  88
+2024-12-03 10:02:06,175 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,175 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,175 - INFO - moving on ...
+2024-12-03 10:02:06,175 - INFO - parsing ../problem_instances/problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json
+2024-12-03 10:02:06,175 - INFO - problem_instance UUID: 9bd9cde6-6daa-441a-984e-ae1c1c051e91
+2024-12-03 10:02:06,175 - INFO - problem_instance short name: n2_0
+2024-12-03 10:02:06,175 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,175 - INFO - task UUID: b9c35349-927d-47d5-8e0c-e054bbf4e4e0...
+2024-12-03 10:02:06,177 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,177 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,177 - INFO - number of supporting files: 2
+2024-12-03 10:02:06,177 - INFO - supporting data file UUID: 60c52c22-d27a-4544-8b9c-6022507611f9.
+2024-12-03 10:02:06,177 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz.
+2024-12-03 10:02:06,177 - INFO - assuming fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz is an FCIDUMP file.
+2024-12-03 10:02:06,183 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,184 - INFO - instance_data_object_uuid 60c52c22-d27a-4544-8b9c-6022507611f9 is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,184 - INFO - supporting data file UUID: a107e4ce-0b43-437a-8c59-c2c249d1798d.
+2024-12-03 10:02:06,184 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk.
+2024-12-03 10:02:06,184 - INFO - assuming n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:06,184 - INFO - task UUID: 9eed79e4-b195-4474-b280-fe9166a7a241...
+2024-12-03 10:02:06,185 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,185 - INFO - number of orbitals:  110
+2024-12-03 10:02:06,186 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,186 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,186 - INFO - moving on ...
+2024-12-03 10:02:06,186 - INFO - task UUID: 666185aa-b65d-4f73-8846-ae9693388d9d...
+2024-12-03 10:02:06,187 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,187 - INFO - number of orbitals:  60
+2024-12-03 10:02:06,187 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,187 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,187 - INFO - moving on ...
+2024-12-03 10:02:06,187 - INFO - parsing ../problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-03 10:02:06,187 - INFO - problem_instance UUID: 7437abf0-1394-47ce-9218-d181f1732112
+2024-12-03 10:02:06,187 - INFO - problem_instance short name: ScO_0
+2024-12-03 10:02:06,187 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,187 - INFO - task UUID: 9fa4fc3a-b0b9-4eaa-99ee-0469ae5a511d...
+2024-12-03 10:02:06,188 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,189 - INFO - number of orbitals:  76
+2024-12-03 10:02:06,189 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,189 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,189 - INFO - moving on ...
+2024-12-03 10:02:06,189 - INFO - parsing ../problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json
+2024-12-03 10:02:06,189 - INFO - problem_instance UUID: 3f141f05-532b-478d-b38a-2ae07baadc88
+2024-12-03 10:02:06,189 - INFO - problem_instance short name: na_cl_0
+2024-12-03 10:02:06,189 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,189 - INFO - task UUID: da831b60-89ce-4c01-96f9-c9f8a4512aab...
+2024-12-03 10:02:06,190 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,190 - INFO - number of orbitals:  36
+2024-12-03 10:02:06,190 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,190 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,190 - INFO - moving on ...
+2024-12-03 10:02:06,190 - INFO - task UUID: a2f9649f-0f47-4a5d-a6a7-b0bebc848797...
+2024-12-03 10:02:06,191 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,192 - INFO - number of orbitals:  118
+2024-12-03 10:02:06,192 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,192 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,192 - INFO - moving on ...
+2024-12-03 10:02:06,192 - INFO - task UUID: 01ec60f7-d38a-4c33-a498-659a388e10ee...
+2024-12-03 10:02:06,193 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,193 - INFO - number of orbitals:  68
+2024-12-03 10:02:06,193 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,193 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,193 - INFO - moving on ...
+2024-12-03 10:02:06,194 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
+2024-12-03 10:02:06,194 - INFO - problem_instance UUID: 7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13
+2024-12-03 10:02:06,194 - INFO - problem_instance short name: planted_solution_0005
+2024-12-03 10:02:06,194 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,194 - INFO - task UUID: a41a284c-7baa-438e-9323-532091c7a78f...
+2024-12-03 10:02:06,195 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,195 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,196 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,196 - INFO - supporting data file UUID: 0ddeaaab-a6ef-436b-8189-290afa6408ea.
+2024-12-03 10:02:06,196 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz.
+2024-12-03 10:02:06,196 - INFO - assuming fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz is an FCIDUMP file.
+2024-12-03 10:02:06,202 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,202 - INFO - instance_data_object_uuid 0ddeaaab-a6ef-436b-8189-290afa6408ea is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,202 - INFO - parsing ../problem_instances/problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json
+2024-12-03 10:02:06,202 - INFO - problem_instance UUID: 05abb33d-ecea-406f-8832-31a814b26dfd
+2024-12-03 10:02:06,203 - INFO - problem_instance short name: Fe_0
+2024-12-03 10:02:06,203 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,203 - INFO - task UUID: 5b8f4746-a08b-4ec5-92e2-ce55cc2fdb75...
+2024-12-03 10:02:06,204 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,204 - INFO - number of orbitals:  54
+2024-12-03 10:02:06,204 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,204 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,204 - INFO - moving on ...
+2024-12-03 10:02:06,204 - INFO - task UUID: c63f5f9b-ee73-4887-949b-dd1e74c31874...
+2024-12-03 10:02:06,205 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,205 - INFO - number of orbitals:  88
+2024-12-03 10:02:06,205 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,205 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,205 - INFO - moving on ...
+2024-12-03 10:02:06,206 - INFO - parsing ../problem_instances/problem_instance.cr_dimer.8ed1a800-a4c6-4bff-a6de-cb220554c42f.json
+2024-12-03 10:02:06,206 - INFO - problem_instance UUID: 8ed1a800-a4c6-4bff-a6de-cb220554c42f
+2024-12-03 10:02:06,206 - INFO - problem_instance short name: cr_dimer
+2024-12-03 10:02:06,206 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,206 - INFO - task UUID: 9030e9c9-0323-413c-a98e-aba16b180ba7...
+2024-12-03 10:02:06,206 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,206 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,206 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,207 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,208 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,208 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,208 - INFO - supporting data file UUID: 3092dd74-660d-4c7a-9d43-16d1436e084b.
+2024-12-03 10:02:06,208 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz.
+2024-12-03 10:02:06,208 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz is an FCIDUMP file.
+2024-12-03 10:02:06,214 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,215 - INFO - instance_data_object_uuid 3092dd74-660d-4c7a-9d43-16d1436e084b is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,215 - INFO - task UUID: c7c653b0-4440-4a36-a66b-8b81a9a351c7...
+2024-12-03 10:02:06,215 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,215 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,215 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,217 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,217 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,217 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,217 - INFO - supporting data file UUID: 96843098-e69d-4d1f-8a88-5b24826f7390.
+2024-12-03 10:02:06,217 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz.
+2024-12-03 10:02:06,217 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz is an FCIDUMP file.
+2024-12-03 10:02:06,223 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,223 - INFO - instance_data_object_uuid 96843098-e69d-4d1f-8a88-5b24826f7390 is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,224 - INFO - task UUID: 82f35801-6276-4090-a9aa-b821d94708d4...
+2024-12-03 10:02:06,224 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,224 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,224 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,225 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,226 - INFO - number of orbitals:  68
+2024-12-03 10:02:06,226 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,226 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,226 - INFO - moving on ...
+2024-12-03 10:02:06,226 - INFO - task UUID: 362386c9-f0c2-483e-a64d-52208ab9bbc1...
+2024-12-03 10:02:06,226 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,226 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,226 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,227 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,228 - INFO - number of orbitals:  76
+2024-12-03 10:02:06,228 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,228 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,228 - INFO - moving on ...
+2024-12-03 10:02:06,228 - INFO - task UUID: 61ad4cfe-b057-4dd8-bd06-ed56347745c1...
+2024-12-03 10:02:06,228 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,228 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,228 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,229 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,230 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,230 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,230 - INFO - supporting data file UUID: cdf017c4-7c30-4274-9567-f5e55a6ba857.
+2024-12-03 10:02:06,230 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz.
+2024-12-03 10:02:06,230 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz is an FCIDUMP file.
+2024-12-03 10:02:06,236 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,236 - INFO - instance_data_object_uuid cdf017c4-7c30-4274-9567-f5e55a6ba857 is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,236 - INFO - task UUID: fc25a232-d249-4e1c-a9ec-360cab33f779...
+2024-12-03 10:02:06,236 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,236 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,236 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,237 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,238 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,238 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,238 - INFO - supporting data file UUID: d9341cde-90e8-4d1e-beb2-4e40246d31ce.
+2024-12-03 10:02:06,238 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz.
+2024-12-03 10:02:06,238 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz is an FCIDUMP file.
+2024-12-03 10:02:06,244 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,244 - INFO - instance_data_object_uuid d9341cde-90e8-4d1e-beb2-4e40246d31ce is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,244 - INFO - task UUID: b99ec02f-b46a-43fe-8a87-1b3286e072d8...
+2024-12-03 10:02:06,244 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,245 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,245 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,246 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,246 - INFO - number of orbitals:  68
+2024-12-03 10:02:06,246 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,247 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,247 - INFO - moving on ...
+2024-12-03 10:02:06,247 - INFO - task UUID: 8874bf11-f594-41df-b8a0-d2a7441904a1...
+2024-12-03 10:02:06,247 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,247 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,247 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,248 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,249 - INFO - number of orbitals:  76
+2024-12-03 10:02:06,249 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,249 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,249 - INFO - moving on ...
+2024-12-03 10:02:06,249 - INFO - task UUID: 202e6184-1e7d-4c02-a82a-f588b6abf809...
+2024-12-03 10:02:06,249 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,249 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,249 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,250 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,251 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,251 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,251 - INFO - supporting data file UUID: 67acc90d-1a9e-49a7-98a1-8ca643dca272.
+2024-12-03 10:02:06,251 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz.
+2024-12-03 10:02:06,251 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz is an FCIDUMP file.
+2024-12-03 10:02:06,257 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,257 - INFO - instance_data_object_uuid 67acc90d-1a9e-49a7-98a1-8ca643dca272 is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,257 - INFO - task UUID: 7c8f0a36-cda5-4b33-bb46-4e58a15b37a1...
+2024-12-03 10:02:06,257 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,257 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,257 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,258 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,259 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,259 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,259 - INFO - supporting data file UUID: 01d526fb-276e-4369-85d4-66a553a1d02e.
+2024-12-03 10:02:06,259 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz.
+2024-12-03 10:02:06,259 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz is an FCIDUMP file.
+2024-12-03 10:02:06,265 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,265 - INFO - instance_data_object_uuid 01d526fb-276e-4369-85d4-66a553a1d02e is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,265 - INFO - task UUID: cbab5937-5e2f-4f3f-819e-ede8b66d7238...
+2024-12-03 10:02:06,266 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,266 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,266 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,267 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,267 - INFO - number of orbitals:  68
+2024-12-03 10:02:06,268 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,268 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,268 - INFO - moving on ...
+2024-12-03 10:02:06,268 - INFO - task UUID: c28e09e1-5983-42f7-9ecb-b271438ebcc8...
+2024-12-03 10:02:06,268 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,268 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,268 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,269 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,269 - INFO - number of orbitals:  76
+2024-12-03 10:02:06,269 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,269 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,270 - INFO - moving on ...
+2024-12-03 10:02:06,270 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
+2024-12-03 10:02:06,270 - INFO - problem_instance UUID: 3aaf0bb4-b412-4746-922a-c380b4024d00
+2024-12-03 10:02:06,270 - INFO - problem_instance short name: planted_solution_0007
+2024-12-03 10:02:06,270 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,270 - INFO - task UUID: d3c058ec-9b13-4a9a-aba0-d3f19091c47b...
+2024-12-03 10:02:06,271 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,271 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,271 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,271 - INFO - supporting data file UUID: c594d63e-29c7-462a-b385-f70c6d7d8350.
+2024-12-03 10:02:06,271 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz.
+2024-12-03 10:02:06,271 - INFO - assuming fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz is an FCIDUMP file.
+2024-12-03 10:02:06,277 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,277 - INFO - instance_data_object_uuid c594d63e-29c7-462a-b385-f70c6d7d8350 is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,277 - INFO - parsing ../problem_instances/problem_instance.ru_macho.b78a10f2-ce8a-43c0-69ec-4cf666d8e85c.json
+2024-12-03 10:02:06,277 - INFO - problem_instance UUID: b78a10f2-ce8a-43c0-69ec-4cf666d8e85c
+2024-12-03 10:02:06,277 - INFO - problem_instance short name: ru_macho
+2024-12-03 10:02:06,277 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,277 - INFO - task UUID: 4357d5bb-ed2b-466a-947b-e868afb81d3d...
+2024-12-03 10:02:06,277 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,278 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,278 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,279 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,279 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,279 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,279 - INFO - supporting data file UUID: 1dc29784-ab7f-45a1-9821-31fea4363d74.
+2024-12-03 10:02:06,279 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz.
+2024-12-03 10:02:06,280 - INFO - assuming fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz is an FCIDUMP file.
+2024-12-03 10:02:06,285 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,286 - INFO - instance_data_object_uuid 1dc29784-ab7f-45a1-9821-31fea4363d74 is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,286 - INFO - task UUID: b164af91-a758-445c-8e78-610ffd2ad795...
+2024-12-03 10:02:06,286 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,286 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,286 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,287 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,288 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,288 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,288 - INFO - supporting data file UUID: 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.
+2024-12-03 10:02:06,288 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz.
+2024-12-03 10:02:06,288 - INFO - assuming fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz is an FCIDUMP file.
+2024-12-03 10:02:06,293 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,294 - INFO - instance_data_object_uuid 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2 is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,294 - INFO - task UUID: 28bd4997-c04c-4914-9984-0101713041fe...
+2024-12-03 10:02:06,294 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,294 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,294 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,295 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,296 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,296 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,296 - INFO - supporting data file UUID: 587f69a8-4295-4d6d-811e-0eacfbc5f6dd.
+2024-12-03 10:02:06,296 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz.
+2024-12-03 10:02:06,296 - INFO - assuming fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz is an FCIDUMP file.
+2024-12-03 10:02:06,302 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,302 - INFO - instance_data_object_uuid 587f69a8-4295-4d6d-811e-0eacfbc5f6dd is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,302 - INFO - task UUID: dcf2b441-b297-4a89-ae18-5778ec2d674d...
+2024-12-03 10:02:06,302 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,302 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,302 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,304 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,304 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,304 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,304 - INFO - supporting data file UUID: 46aea10c-d57f-4133-9837-3c57d474d9a2.
+2024-12-03 10:02:06,304 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz.
+2024-12-03 10:02:06,304 - INFO - assuming fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz is an FCIDUMP file.
+2024-12-03 10:02:06,310 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,310 - INFO - instance_data_object_uuid 46aea10c-d57f-4133-9837-3c57d474d9a2 is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,310 - INFO - task UUID: 6346b7fe-a4a5-4b10-a79b-706d4339923e...
+2024-12-03 10:02:06,310 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,311 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,311 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,312 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,312 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,312 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,312 - INFO - supporting data file UUID: 496aaf89-2cdf-43cf-8b25-246e915cc8b5.
+2024-12-03 10:02:06,313 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz.
+2024-12-03 10:02:06,313 - INFO - assuming fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz is an FCIDUMP file.
+2024-12-03 10:02:06,318 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,318 - INFO - instance_data_object_uuid 496aaf89-2cdf-43cf-8b25-246e915cc8b5 is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,318 - INFO - task UUID: 68db6781-dd54-43c4-b667-7b754c4d5cdb...
+2024-12-03 10:02:06,318 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,318 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,318 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,319 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,320 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,320 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,320 - INFO - supporting data file UUID: 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.
+2024-12-03 10:02:06,320 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz.
+2024-12-03 10:02:06,320 - INFO - assuming fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz is an FCIDUMP file.
+2024-12-03 10:02:06,326 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,326 - INFO - instance_data_object_uuid 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7 is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,326 - INFO - task UUID: d3ecd428-ee03-4d8b-aa14-af4d935781ed...
+2024-12-03 10:02:06,326 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,326 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,326 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,327 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,328 - INFO - number of orbitals:  45
+2024-12-03 10:02:06,328 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,328 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,328 - INFO - moving on ...
+2024-12-03 10:02:06,328 - INFO - task UUID: 89253c8f-0f01-4046-a138-1bada22f0a6a...
+2024-12-03 10:02:06,328 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,328 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,328 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,329 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,330 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,330 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,330 - INFO - supporting data file UUID: d7bea809-6e34-49f8-8daf-8d728dd18268.
+2024-12-03 10:02:06,330 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz.
+2024-12-03 10:02:06,330 - INFO - assuming fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz is an FCIDUMP file.
+2024-12-03 10:02:06,336 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,336 - INFO - instance_data_object_uuid d7bea809-6e34-49f8-8daf-8d728dd18268 is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,336 - INFO - task UUID: 842d2152-2f91-4dce-b088-7ed26afb2381...
+2024-12-03 10:02:06,336 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,336 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,336 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,337 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,338 - INFO - number of orbitals:  42
+2024-12-03 10:02:06,338 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,338 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,338 - INFO - moving on ...
+2024-12-03 10:02:06,338 - INFO - parsing ../problem_instances/problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
+2024-12-03 10:02:06,338 - INFO - problem_instance UUID: cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8
+2024-12-03 10:02:06,338 - INFO - problem_instance short name: mn_mono
+2024-12-03 10:02:06,338 - INFO - contains 8 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,338 - INFO - task UUID: de3ea361-c2d3-4ab6-add4-ccd43cea6aa8...
+2024-12-03 10:02:06,338 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,339 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,339 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,340 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,340 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,340 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,340 - INFO - supporting data file UUID: 68af0b80-3d27-4aba-84f9-bcdd30a9255b.
+2024-12-03 10:02:06,340 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz.
+2024-12-03 10:02:06,340 - INFO - assuming fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz is an FCIDUMP file.
+2024-12-03 10:02:06,346 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,346 - INFO - instance_data_object_uuid 68af0b80-3d27-4aba-84f9-bcdd30a9255b is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,346 - INFO - task UUID: 6c39d3a7-c71a-4049-a8c7-3a3a4b61d8da...
+2024-12-03 10:02:06,346 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,346 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,346 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,348 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,348 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,348 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,348 - INFO - supporting data file UUID: 28a7820f-63fe-4920-aeec-a7ffe7e55d83.
+2024-12-03 10:02:06,349 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz.
+2024-12-03 10:02:06,349 - INFO - assuming fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz is an FCIDUMP file.
+2024-12-03 10:02:06,354 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,354 - INFO - instance_data_object_uuid 28a7820f-63fe-4920-aeec-a7ffe7e55d83 is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,354 - INFO - task UUID: 1ade03f3-06b1-4e95-b271-fea5a6343829...
+2024-12-03 10:02:06,354 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,355 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,355 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,356 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,356 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,356 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,356 - INFO - supporting data file UUID: f738fcd6-7ddc-4d70-8ff9-4019e3718b04.
+2024-12-03 10:02:06,357 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz.
+2024-12-03 10:02:06,357 - INFO - assuming fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz is an FCIDUMP file.
+2024-12-03 10:02:06,362 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,362 - INFO - instance_data_object_uuid f738fcd6-7ddc-4d70-8ff9-4019e3718b04 is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,363 - INFO - task UUID: ff0da1e2-2c76-4589-aefa-c13bb1a1ef8f...
+2024-12-03 10:02:06,363 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,363 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,363 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,364 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,364 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,364 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,365 - INFO - supporting data file UUID: 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.
+2024-12-03 10:02:06,365 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz.
+2024-12-03 10:02:06,365 - INFO - assuming fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz is an FCIDUMP file.
+2024-12-03 10:02:06,370 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,370 - INFO - instance_data_object_uuid 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,370 - INFO - task UUID: a9c90f98-6557-44d2-9ca0-0c9122f4080c...
+2024-12-03 10:02:06,371 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,371 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,371 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,372 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,372 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,372 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,373 - INFO - supporting data file UUID: 027490ba-34f9-4340-89ab-27fd110d2821.
+2024-12-03 10:02:06,373 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz.
+2024-12-03 10:02:06,373 - INFO - assuming fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz is an FCIDUMP file.
+2024-12-03 10:02:06,378 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,378 - INFO - instance_data_object_uuid 027490ba-34f9-4340-89ab-27fd110d2821 is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,378 - INFO - task UUID: a16168e2-98cd-430d-a180-84f64b4d5e75...
+2024-12-03 10:02:06,378 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,378 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,378 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,379 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,380 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,380 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,380 - INFO - supporting data file UUID: bae2da57-6a69-483e-95bc-b77f72ebfba8.
+2024-12-03 10:02:06,380 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz.
+2024-12-03 10:02:06,380 - INFO - assuming fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz is an FCIDUMP file.
+2024-12-03 10:02:06,386 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,386 - INFO - instance_data_object_uuid bae2da57-6a69-483e-95bc-b77f72ebfba8 is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,386 - INFO - task UUID: 590c2f0b-964b-4d09-96ad-101a9be59cab...
+2024-12-03 10:02:06,386 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,386 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,386 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,387 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,388 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,388 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,388 - INFO - supporting data file UUID: 72343006-774e-4192-b481-fa840ed25573.
+2024-12-03 10:02:06,388 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz.
+2024-12-03 10:02:06,388 - INFO - assuming fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz is an FCIDUMP file.
+2024-12-03 10:02:06,394 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,394 - INFO - instance_data_object_uuid 72343006-774e-4192-b481-fa840ed25573 is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,394 - INFO - task UUID: 6e617348-d0b3-4b6d-9923-ea54ba5cf751...
+2024-12-03 10:02:06,394 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,394 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,394 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,395 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,396 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,396 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,396 - INFO - supporting data file UUID: ea55abec-8253-445d-85fa-914948b5e5a5.
+2024-12-03 10:02:06,396 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz.
+2024-12-03 10:02:06,396 - INFO - assuming fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz is an FCIDUMP file.
+2024-12-03 10:02:06,401 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,402 - INFO - instance_data_object_uuid ea55abec-8253-445d-85fa-914948b5e5a5 is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,402 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
+2024-12-03 10:02:06,402 - INFO - problem_instance UUID: 00043d56-ed63-4266-907c-99c95c51b9db
+2024-12-03 10:02:06,402 - INFO - problem_instance short name: planted_solution_0002
+2024-12-03 10:02:06,402 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,402 - INFO - task UUID: 0deae366-42de-4081-914d-db85c6b47168...
+2024-12-03 10:02:06,403 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,403 - INFO - number of orbitals:  69
+2024-12-03 10:02:06,403 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,403 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,404 - INFO - moving on ...
+2024-12-03 10:02:06,404 - INFO - parsing ../problem_instances/problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
+2024-12-03 10:02:06,404 - INFO - problem_instance UUID: 8a3787cc-d3d0-42a8-d9a9-7de2aed45208
+2024-12-03 10:02:06,404 - INFO - problem_instance short name: mo_n2_pincer
+2024-12-03 10:02:06,404 - INFO - contains 16 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,404 - INFO - task UUID: aaae8d93-cb88-41ee-8f11-c70cc9b0d7fb...
+2024-12-03 10:02:06,404 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,404 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,404 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,405 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,406 - INFO - number of orbitals:  55
+2024-12-03 10:02:06,406 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,406 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,406 - INFO - moving on ...
+2024-12-03 10:02:06,406 - INFO - task UUID: 5547bb48-fac6-4426-91ad-c4853ce421aa...
+2024-12-03 10:02:06,406 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,406 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,406 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,407 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,408 - INFO - number of orbitals:  70
+2024-12-03 10:02:06,408 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,408 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,408 - INFO - moving on ...
+2024-12-03 10:02:06,408 - INFO - task UUID: db75bf65-181b-40c2-b978-26453437c2b0...
+2024-12-03 10:02:06,408 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,408 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,408 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,409 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,410 - INFO - number of orbitals:  55
+2024-12-03 10:02:06,410 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,410 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,410 - INFO - moving on ...
+2024-12-03 10:02:06,410 - INFO - task UUID: ab482d50-9a85-48d9-aa17-83dcbb38614b...
+2024-12-03 10:02:06,410 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,410 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,410 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,411 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,412 - INFO - number of orbitals:  69
+2024-12-03 10:02:06,412 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,412 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,412 - INFO - moving on ...
+2024-12-03 10:02:06,412 - INFO - task UUID: b628f4be-582f-4f23-96eb-c8b9e0005e4a...
+2024-12-03 10:02:06,412 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,412 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,412 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,413 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,413 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,414 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,414 - INFO - supporting data file UUID: 3527a125-6e74-4df9-a9ac-ebba7d8b84ff.
+2024-12-03 10:02:06,414 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz.
+2024-12-03 10:02:06,414 - INFO - assuming fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz is an FCIDUMP file.
+2024-12-03 10:02:06,419 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,419 - INFO - instance_data_object_uuid 3527a125-6e74-4df9-a9ac-ebba7d8b84ff is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,419 - INFO - task UUID: c436c481-00d1-49ec-8d0e-0a5e83a8df19...
+2024-12-03 10:02:06,419 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,419 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,419 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,420 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,421 - INFO - number of orbitals:  45
+2024-12-03 10:02:06,421 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,421 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,421 - INFO - moving on ...
+2024-12-03 10:02:06,421 - INFO - task UUID: 349e9cbe-d675-411f-b6b8-be846c27902c...
+2024-12-03 10:02:06,421 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,421 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,421 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,422 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,423 - INFO - number of orbitals:  55
+2024-12-03 10:02:06,423 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,423 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,423 - INFO - moving on ...
+2024-12-03 10:02:06,423 - INFO - task UUID: 3eccbccf-e84a-44b9-b775-cef772cd84f0...
+2024-12-03 10:02:06,423 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,423 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,423 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,424 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,425 - INFO - number of orbitals:  69
+2024-12-03 10:02:06,425 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,425 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,425 - INFO - moving on ...
+2024-12-03 10:02:06,425 - INFO - task UUID: 4c240146-6b8b-4fa5-88e4-41cbd39c8ac3...
+2024-12-03 10:02:06,425 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,425 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,425 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,426 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,427 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,427 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,427 - INFO - supporting data file UUID: b96f67e6-fafe-4ccd-ac6f-67afb52f3835.
+2024-12-03 10:02:06,427 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz.
+2024-12-03 10:02:06,427 - INFO - assuming fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz is an FCIDUMP file.
+2024-12-03 10:02:06,432 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,432 - INFO - instance_data_object_uuid b96f67e6-fafe-4ccd-ac6f-67afb52f3835 is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,433 - INFO - task UUID: c582e543-075c-4fa1-b189-5e7455286d82...
+2024-12-03 10:02:06,433 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,433 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,433 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,434 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,434 - INFO - number of orbitals:  45
+2024-12-03 10:02:06,434 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,434 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,434 - INFO - moving on ...
+2024-12-03 10:02:06,435 - INFO - task UUID: 3fa3940d-8a68-44ae-9223-7346404651e6...
+2024-12-03 10:02:06,435 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,435 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,435 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,436 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,436 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,436 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,436 - INFO - supporting data file UUID: bed1771c-394c-44e6-93e3-ca41732326d2.
+2024-12-03 10:02:06,436 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz.
+2024-12-03 10:02:06,436 - INFO - assuming fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz is an FCIDUMP file.
+2024-12-03 10:02:06,442 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,442 - INFO - instance_data_object_uuid bed1771c-394c-44e6-93e3-ca41732326d2 is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,442 - INFO - task UUID: eadd62e9-ee3d-4193-94de-7735a529edce...
+2024-12-03 10:02:06,442 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,442 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,442 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,443 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,444 - INFO - number of orbitals:  45
+2024-12-03 10:02:06,444 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,444 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,444 - INFO - moving on ...
+2024-12-03 10:02:06,444 - INFO - task UUID: b900c4a3-fe87-4df7-96b7-2767ccdc1d56...
+2024-12-03 10:02:06,444 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,444 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,444 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,445 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,445 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,446 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,446 - INFO - supporting data file UUID: e03635b0-a537-4a58-9f3e-c7114715e47d.
+2024-12-03 10:02:06,446 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz.
+2024-12-03 10:02:06,446 - INFO - assuming fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz is an FCIDUMP file.
+2024-12-03 10:02:06,451 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,451 - INFO - instance_data_object_uuid e03635b0-a537-4a58-9f3e-c7114715e47d is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,451 - INFO - task UUID: 7fc4c1d7-3469-40a3-9cd8-4354b6acf01d...
+2024-12-03 10:02:06,452 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,452 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,452 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,453 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,453 - INFO - number of orbitals:  45
+2024-12-03 10:02:06,454 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,454 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,454 - INFO - moving on ...
+2024-12-03 10:02:06,454 - INFO - task UUID: 09b81c3d-aee1-4bc3-98ce-a72da477b108...
+2024-12-03 10:02:06,454 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,454 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,454 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,455 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,455 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,456 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,456 - INFO - supporting data file UUID: e701d53e-63fe-47f1-b727-39457c9207e6.
+2024-12-03 10:02:06,456 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz.
+2024-12-03 10:02:06,456 - INFO - assuming fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz is an FCIDUMP file.
+2024-12-03 10:02:06,461 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,461 - INFO - instance_data_object_uuid e701d53e-63fe-47f1-b727-39457c9207e6 is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,461 - INFO - task UUID: 87d59f7c-e397-42dc-aa6e-00200d8697aa...
+2024-12-03 10:02:06,461 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,462 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,462 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,463 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,463 - INFO - number of orbitals:  39
+2024-12-03 10:02:06,463 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,463 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,463 - INFO - moving on ...
+2024-12-03 10:02:06,464 - INFO - parsing ../problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-03 10:02:06,464 - INFO - problem_instance UUID: c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7
+2024-12-03 10:02:06,464 - INFO - problem_instance short name: Sc_1
+2024-12-03 10:02:06,464 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,464 - INFO - task UUID: ca6f7678-0952-4fe4-83fe-c4455a682132...
+2024-12-03 10:02:06,465 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,465 - INFO - number of orbitals:  54
+2024-12-03 10:02:06,465 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,465 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,465 - INFO - moving on ...
+2024-12-03 10:02:06,465 - INFO - task UUID: 10119019-eea2-45c9-a748-e206780c4235...
+2024-12-03 10:02:06,466 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,466 - INFO - number of orbitals:  135
+2024-12-03 10:02:06,466 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,466 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,466 - INFO - moving on ...
+2024-12-03 10:02:06,466 - INFO - task UUID: 78d5e5ba-0b2c-4cfe-92c5-f1c749150015...
+2024-12-03 10:02:06,467 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,468 - INFO - number of orbitals:  88
+2024-12-03 10:02:06,468 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,468 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,468 - INFO - moving on ...
+2024-12-03 10:02:06,468 - INFO - parsing ../problem_instances/problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json
+2024-12-03 10:02:06,468 - INFO - problem_instance UUID: 8846a90e-96cb-4bc3-ad06-5388212f728e
+2024-12-03 10:02:06,468 - INFO - problem_instance short name: h_c_n_0
+2024-12-03 10:02:06,468 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,468 - INFO - task UUID: 94db0c2c-89f6-4c3d-b886-a3a6a2bdad1d...
+2024-12-03 10:02:06,469 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,469 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,469 - INFO - number of supporting files: 2
+2024-12-03 10:02:06,469 - INFO - supporting data file UUID: 8ab023ed-7cdf-49e6-87d9-369a13f2ac82.
+2024-12-03 10:02:06,469 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz.
+2024-12-03 10:02:06,469 - INFO - assuming fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz is an FCIDUMP file.
+2024-12-03 10:02:06,475 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,476 - INFO - instance_data_object_uuid 8ab023ed-7cdf-49e6-87d9-369a13f2ac82 is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,476 - INFO - supporting data file UUID: 46053168-a236-4e18-a305-965bdce3e019.
+2024-12-03 10:02:06,476 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk.
+2024-12-03 10:02:06,476 - INFO - assuming h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:06,476 - INFO - task UUID: c5ef4702-fc8d-4168-b594-8d5872fdb523...
+2024-12-03 10:02:06,477 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,477 - INFO - number of orbitals:  74
+2024-12-03 10:02:06,477 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,477 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,477 - INFO - moving on ...
+2024-12-03 10:02:06,477 - INFO - parsing ../problem_instances/problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json
+2024-12-03 10:02:06,477 - INFO - problem_instance UUID: d712afaf-6ec4-42d9-b5fd-1edee3ec1046
+2024-12-03 10:02:06,477 - INFO - problem_instance short name: O_1
+2024-12-03 10:02:06,477 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,477 - INFO - task UUID: 752966e5-7de7-4506-82ae-6b22cd54b1c1...
+2024-12-03 10:02:06,478 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,479 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,479 - INFO - number of supporting files: 2
+2024-12-03 10:02:06,479 - INFO - supporting data file UUID: 0767fb16-25bd-4f1c-b134-6b536191b36e.
+2024-12-03 10:02:06,479 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz.
+2024-12-03 10:02:06,479 - INFO - assuming fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz is an FCIDUMP file.
+2024-12-03 10:02:06,484 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,485 - INFO - instance_data_object_uuid 0767fb16-25bd-4f1c-b134-6b536191b36e is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,485 - INFO - supporting data file UUID: db942588-339b-4fb6-a293-f853ebb812d7.
+2024-12-03 10:02:06,485 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk.
+2024-12-03 10:02:06,485 - INFO - assuming O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:06,485 - INFO - task UUID: 64122cc6-e1bb-4c11-8d00-2189d27194f1...
+2024-12-03 10:02:06,486 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,486 - INFO - number of orbitals:  79
+2024-12-03 10:02:06,486 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,486 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,486 - INFO - moving on ...
+2024-12-03 10:02:06,486 - INFO - task UUID: f9bdbb3b-91b6-43f3-93ca-bef1e10d3835...
+2024-12-03 10:02:06,487 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,488 - INFO - number of orbitals:  45
+2024-12-03 10:02:06,488 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,488 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,488 - INFO - moving on ...
+2024-12-03 10:02:06,488 - INFO - parsing ../problem_instances/problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json
+2024-12-03 10:02:06,488 - INFO - problem_instance UUID: bc202949-d76c-4962-b937-5c12b298b8b4
+2024-12-03 10:02:06,488 - INFO - problem_instance short name: Mn_0
+2024-12-03 10:02:06,488 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,488 - INFO - task UUID: 289f5dfe-e6d5-48a3-a6ae-25088321d3c6...
+2024-12-03 10:02:06,489 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,489 - INFO - number of orbitals:  54
+2024-12-03 10:02:06,489 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,489 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,489 - INFO - moving on ...
+2024-12-03 10:02:06,489 - INFO - task UUID: 24f12fad-130e-44fc-8b07-bc26c5a3d878...
+2024-12-03 10:02:06,490 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,490 - INFO - number of orbitals:  88
+2024-12-03 10:02:06,491 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,491 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,491 - INFO - moving on ...
+2024-12-03 10:02:06,491 - INFO - parsing ../problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json
+2024-12-03 10:02:06,491 - INFO - problem_instance UUID: 379781b8-5732-492e-9fca-6fad3fc3692a
+2024-12-03 10:02:06,491 - INFO - problem_instance short name: c_h3_cl_0
+2024-12-03 10:02:06,491 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,491 - INFO - task UUID: 0667179a-19eb-44b9-a544-dae8793fdc3f...
+2024-12-03 10:02:06,492 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,492 - INFO - number of orbitals:  47
+2024-12-03 10:02:06,492 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,492 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,492 - INFO - moving on ...
+2024-12-03 10:02:06,492 - INFO - task UUID: ae315bef-f3c6-4c84-93c5-0d8ab510ece3...
+2024-12-03 10:02:06,493 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,493 - INFO - number of orbitals:  106
+2024-12-03 10:02:06,493 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,494 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,494 - INFO - moving on ...
+2024-12-03 10:02:06,494 - INFO - parsing ../problem_instances/problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json
+2024-12-03 10:02:06,494 - INFO - problem_instance UUID: 2140edd4-8eb3-4270-b753-278334998e3d
+2024-12-03 10:02:06,494 - INFO - problem_instance short name: CrO_0
+2024-12-03 10:02:06,494 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,494 - INFO - task UUID: e0101b06-dfd6-4caa-8580-a9815b225204...
+2024-12-03 10:02:06,495 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,495 - INFO - number of orbitals:  76
+2024-12-03 10:02:06,495 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,495 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,495 - INFO - moving on ...
+2024-12-03 10:02:06,495 - INFO - parsing ../problem_instances/problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json
+2024-12-03 10:02:06,495 - INFO - problem_instance UUID: 18e1973e-d6cf-48d6-9ca4-c1af21ff7c98
+2024-12-03 10:02:06,495 - INFO - problem_instance short name: V_1
+2024-12-03 10:02:06,495 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,495 - INFO - task UUID: 6d0f8edd-507f-43d5-9960-9ad49532ee42...
+2024-12-03 10:02:06,496 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,497 - INFO - number of orbitals:  54
+2024-12-03 10:02:06,497 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,497 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,497 - INFO - moving on ...
+2024-12-03 10:02:06,497 - INFO - task UUID: 106deaf8-422f-4e06-bf25-6191abd6eecf...
+2024-12-03 10:02:06,498 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,498 - INFO - number of orbitals:  88
+2024-12-03 10:02:06,498 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,498 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,498 - INFO - moving on ...
+2024-12-03 10:02:06,498 - INFO - parsing ../problem_instances/problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json
+2024-12-03 10:02:06,498 - INFO - problem_instance UUID: e0f6ed02-6502-454b-bf2c-e7994e0510f4
+2024-12-03 10:02:06,498 - INFO - problem_instance short name: c_h4_0
+2024-12-03 10:02:06,498 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,498 - INFO - task UUID: 443371ce-c80d-450d-b281-ac1c4d5ecc4d...
+2024-12-03 10:02:06,499 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,499 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,499 - INFO - number of supporting files: 2
+2024-12-03 10:02:06,499 - INFO - supporting data file UUID: a7321b5d-4730-4ace-9ff8-734ec07f3fef.
+2024-12-03 10:02:06,499 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz.
+2024-12-03 10:02:06,499 - INFO - assuming fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz is an FCIDUMP file.
+2024-12-03 10:02:06,505 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,505 - INFO - instance_data_object_uuid a7321b5d-4730-4ace-9ff8-734ec07f3fef is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,505 - INFO - supporting data file UUID: 02b1e2b3-66f7-4004-9f27-94d407ab51e1.
+2024-12-03 10:02:06,505 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk.
+2024-12-03 10:02:06,505 - INFO - assuming c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:06,505 - INFO - task UUID: f936469c-1d1e-4295-a006-84a778c1714c...
+2024-12-03 10:02:06,506 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,506 - INFO - number of orbitals:  86
+2024-12-03 10:02:06,506 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,506 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,506 - INFO - moving on ...
+2024-12-03 10:02:06,506 - INFO - parsing ../problem_instances/problem_instance.benzene.f377cc27-366a-45af-b45a-c8478e4b6199.json
+2024-12-03 10:02:06,507 - INFO - problem_instance UUID: f377cc27-366a-45af-b45a-c8478e4b6199
+2024-12-03 10:02:06,507 - INFO - problem_instance short name: benzene
+2024-12-03 10:02:06,507 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,507 - INFO - task UUID: b86457a4-abf4-43c9-9c08-2397e95b7c0f...
+2024-12-03 10:02:06,507 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,507 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,507 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,508 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,509 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,509 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,509 - INFO - supporting data file UUID: 4c655f65-1899-469c-975a-a3caec750697.
+2024-12-03 10:02:06,509 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz.
+2024-12-03 10:02:06,509 - INFO - assuming FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz is an FCIDUMP file.
+2024-12-03 10:02:06,514 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,514 - INFO - instance_data_object_uuid 4c655f65-1899-469c-975a-a3caec750697 is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,515 - INFO - task UUID: 7148b36a-0571-4a41-9239-19a97339f68a...
+2024-12-03 10:02:06,515 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,515 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,515 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,516 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,516 - INFO - number of orbitals:  108
+2024-12-03 10:02:06,517 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,517 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,517 - INFO - moving on ...
+2024-12-03 10:02:06,517 - INFO - parsing ../problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json
+2024-12-03 10:02:06,517 - INFO - problem_instance UUID: 19cada59-64cc-466c-8809-782a4f574dcc
+2024-12-03 10:02:06,517 - INFO - problem_instance short name: be_0
+2024-12-03 10:02:06,517 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,517 - INFO - task UUID: 3fb92ecd-bcbc-43dd-9f29-aa56ea646b75...
+2024-12-03 10:02:06,518 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,518 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,518 - INFO - number of supporting files: 2
+2024-12-03 10:02:06,518 - INFO - supporting data file UUID: cc2b3628-dc13-4a95-8765-37211a995068.
+2024-12-03 10:02:06,518 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz.
+2024-12-03 10:02:06,518 - INFO - assuming fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz is an FCIDUMP file.
+2024-12-03 10:02:06,524 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,524 - INFO - instance_data_object_uuid cc2b3628-dc13-4a95-8765-37211a995068 is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,524 - INFO - supporting data file UUID: 79b642b0-4c36-4be3-813f-815ff5d4b99b.
+2024-12-03 10:02:06,524 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk.
+2024-12-03 10:02:06,524 - INFO - assuming be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:06,524 - INFO - task UUID: afdc2f74-eb52-41ae-b72a-30e5a4c07013...
+2024-12-03 10:02:06,526 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,526 - INFO - number of orbitals:  55
+2024-12-03 10:02:06,526 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,526 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,526 - INFO - moving on ...
+2024-12-03 10:02:06,526 - INFO - task UUID: 543e2ed4-a12d-495b-a246-1e4d905ad4a3...
+2024-12-03 10:02:06,527 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,527 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,527 - INFO - number of supporting files: 2
+2024-12-03 10:02:06,527 - INFO - supporting data file UUID: fdc83bd0-c9bd-47da-abee-99b743b36494.
+2024-12-03 10:02:06,527 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz.
+2024-12-03 10:02:06,527 - INFO - assuming fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz is an FCIDUMP file.
+2024-12-03 10:02:06,533 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,533 - INFO - instance_data_object_uuid fdc83bd0-c9bd-47da-abee-99b743b36494 is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,533 - INFO - supporting data file UUID: fedfefb8-56ab-4bf5-8607-fe3950fd5962.
+2024-12-03 10:02:06,533 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk.
+2024-12-03 10:02:06,533 - INFO - assuming be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:06,533 - INFO - parsing ../problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json
+2024-12-03 10:02:06,533 - INFO - problem_instance UUID: 3987b2dd-25bc-44e2-b516-dbc3f670a9c3
+2024-12-03 10:02:06,533 - INFO - problem_instance short name: c_o2_0
+2024-12-03 10:02:06,533 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,533 - INFO - task UUID: 615c9d78-2b84-4c7b-ab6b-ba05b188f50a...
+2024-12-03 10:02:06,535 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,535 - INFO - number of orbitals:  42
+2024-12-03 10:02:06,535 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,535 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,535 - INFO - moving on ...
+2024-12-03 10:02:06,535 - INFO - task UUID: a091c1a1-bde2-4a83-bf58-5010f7a8e1d4...
+2024-12-03 10:02:06,536 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,536 - INFO - number of orbitals:  90
+2024-12-03 10:02:06,536 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,536 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,536 - INFO - moving on ...
+2024-12-03 10:02:06,536 - INFO - parsing ../problem_instances/problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json
+2024-12-03 10:02:06,536 - INFO - problem_instance UUID: 9b8083ab-ea59-47db-894c-95a0d2ba3cb6
+2024-12-03 10:02:06,536 - INFO - problem_instance short name: h2_o_0
+2024-12-03 10:02:06,537 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,537 - INFO - task UUID: 80d75334-b878-41ec-99a8-b21277f3df60...
+2024-12-03 10:02:06,538 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,538 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,538 - INFO - number of supporting files: 2
+2024-12-03 10:02:06,538 - INFO - supporting data file UUID: 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.
+2024-12-03 10:02:06,538 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz.
+2024-12-03 10:02:06,538 - INFO - assuming fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz is an FCIDUMP file.
+2024-12-03 10:02:06,544 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,544 - INFO - instance_data_object_uuid 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17 is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,544 - INFO - supporting data file UUID: 3a9877c5-bdd8-42e6-82de-5017afd0758b.
+2024-12-03 10:02:06,544 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk.
+2024-12-03 10:02:06,544 - INFO - assuming h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:06,544 - INFO - task UUID: 5e576716-0df8-4712-8f03-ea1ac3808e35...
+2024-12-03 10:02:06,545 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,546 - INFO - number of orbitals:  115
+2024-12-03 10:02:06,546 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,546 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,546 - INFO - moving on ...
+2024-12-03 10:02:06,546 - INFO - task UUID: 4e395cc5-b5d2-4b82-95a2-1276262386c8...
+2024-12-03 10:02:06,547 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,547 - INFO - number of orbitals:  58
+2024-12-03 10:02:06,547 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,547 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,547 - INFO - moving on ...
+2024-12-03 10:02:06,547 - INFO - parsing ../problem_instances/problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json
+2024-12-03 10:02:06,547 - INFO - problem_instance UUID: 1c3155e0-3679-4eff-bed0-57a1082672c3
+2024-12-03 10:02:06,547 - INFO - problem_instance short name: c_o_0
+2024-12-03 10:02:06,547 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,547 - INFO - task UUID: 02588640-a5ae-48e6-b28b-f6759886ab70...
+2024-12-03 10:02:06,548 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,549 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,549 - INFO - number of supporting files: 2
+2024-12-03 10:02:06,549 - INFO - supporting data file UUID: 5de3dbbd-1d79-45c9-ac75-4140ae123baa.
+2024-12-03 10:02:06,549 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz.
+2024-12-03 10:02:06,549 - INFO - assuming fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz is an FCIDUMP file.
+2024-12-03 10:02:06,554 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,555 - INFO - instance_data_object_uuid 5de3dbbd-1d79-45c9-ac75-4140ae123baa is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,555 - INFO - supporting data file UUID: b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.
+2024-12-03 10:02:06,555 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk.
+2024-12-03 10:02:06,555 - INFO - assuming c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:06,555 - INFO - task UUID: 7ea61c79-c0e5-453b-8fd0-b176cb8821a7...
+2024-12-03 10:02:06,556 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,556 - INFO - number of orbitals:  110
+2024-12-03 10:02:06,556 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,556 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,556 - INFO - moving on ...
+2024-12-03 10:02:06,556 - INFO - task UUID: a92f6594-5ccc-4385-9cb5-8c21b4407dcf...
+2024-12-03 10:02:06,557 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,557 - INFO - number of orbitals:  60
+2024-12-03 10:02:06,557 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,557 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,557 - INFO - moving on ...
+2024-12-03 10:02:06,558 - INFO - parsing ../problem_instances/problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
+2024-12-03 10:02:06,558 - INFO - problem_instance UUID: 664ec8e4-09d5-41cc-6266-ddb26219366f
+2024-12-03 10:02:06,558 - INFO - problem_instance short name: mo_n2
+2024-12-03 10:02:06,558 - INFO - contains 4 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,558 - INFO - task UUID: 00ba4917-d66a-4335-819f-43390dfc9929...
+2024-12-03 10:02:06,558 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,558 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,558 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,559 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,560 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,560 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,560 - INFO - supporting data file UUID: 23aa47ca-9afe-4086-bd97-75de310e033e.
+2024-12-03 10:02:06,560 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz.
+2024-12-03 10:02:06,560 - INFO - assuming fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz is an FCIDUMP file.
+2024-12-03 10:02:06,565 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,565 - INFO - instance_data_object_uuid 23aa47ca-9afe-4086-bd97-75de310e033e is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,566 - INFO - task UUID: b9cc699a-80f8-4280-9731-23dee4d5a6a5...
+2024-12-03 10:02:06,566 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,566 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,566 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,567 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,567 - INFO - number of orbitals:  46
+2024-12-03 10:02:06,567 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,567 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,567 - INFO - moving on ...
+2024-12-03 10:02:06,567 - INFO - task UUID: dfd78a05-437d-4667-88d7-7e2a3384b816...
+2024-12-03 10:02:06,567 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,568 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,568 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,569 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,569 - INFO - number of orbitals:  46
+2024-12-03 10:02:06,569 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,569 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,569 - INFO - moving on ...
+2024-12-03 10:02:06,569 - INFO - task UUID: 35c1aee4-4ef3-4e18-bc2a-377cf45e8fa1...
+2024-12-03 10:02:06,569 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,569 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,570 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,570 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,571 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,571 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,571 - INFO - supporting data file UUID: 77c12db8-c32e-4f88-8552-9762a0fff763.
+2024-12-03 10:02:06,571 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz.
+2024-12-03 10:02:06,571 - INFO - assuming fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz is an FCIDUMP file.
+2024-12-03 10:02:06,577 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,577 - INFO - instance_data_object_uuid 77c12db8-c32e-4f88-8552-9762a0fff763 is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,577 - INFO - parsing ../problem_instances/problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json
+2024-12-03 10:02:06,577 - INFO - problem_instance UUID: cc7044d7-28e0-4fe2-bd6b-c9c758da4776
+2024-12-03 10:02:06,577 - INFO - problem_instance short name: h2_o2_0
+2024-12-03 10:02:06,577 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,577 - INFO - task UUID: 85743547-31ba-48ff-b854-220e4b9b620f...
+2024-12-03 10:02:06,578 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,579 - INFO - number of orbitals:  38
+2024-12-03 10:02:06,579 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,579 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,579 - INFO - moving on ...
+2024-12-03 10:02:06,579 - INFO - task UUID: ae328238-7f54-43e2-bf9a-01c60563e578...
+2024-12-03 10:02:06,580 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,580 - INFO - number of orbitals:  88
+2024-12-03 10:02:06,580 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,580 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,580 - INFO - moving on ...
+2024-12-03 10:02:06,580 - INFO - parsing ../problem_instances/problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json
+2024-12-03 10:02:06,580 - INFO - problem_instance UUID: 2e61ba35-b6b0-42b5-b3e8-d25bd83145ba
+2024-12-03 10:02:06,580 - INFO - problem_instance short name: p2_0
+2024-12-03 10:02:06,580 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,581 - INFO - task UUID: 084acde0-d1c7-4721-aa45-acb4832e0998...
+2024-12-03 10:02:06,581 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,582 - INFO - number of orbitals:  36
+2024-12-03 10:02:06,582 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,582 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,582 - INFO - moving on ...
+2024-12-03 10:02:06,582 - INFO - task UUID: e61df0de-0a97-4204-9fb9-3995c30d7999...
+2024-12-03 10:02:06,583 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,583 - INFO - number of orbitals:  118
+2024-12-03 10:02:06,583 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,583 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,583 - INFO - moving on ...
+2024-12-03 10:02:06,583 - INFO - task UUID: 23a06c81-be81-4f88-98ab-9e7030c909ef...
+2024-12-03 10:02:06,584 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,584 - INFO - number of orbitals:  68
+2024-12-03 10:02:06,584 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,584 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,584 - INFO - moving on ...
+2024-12-03 10:02:06,584 - INFO - parsing ../problem_instances/problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json
+2024-12-03 10:02:06,585 - INFO - problem_instance UUID: ea2e13c5-6d80-466e-bd6b-6289e10ed82b
+2024-12-03 10:02:06,585 - INFO - problem_instance short name: h_o_cl_0
+2024-12-03 10:02:06,585 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,585 - INFO - task UUID: bd44e482-057d-42c3-a052-cbd952fa8025...
+2024-12-03 10:02:06,586 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,586 - INFO - number of orbitals:  37
+2024-12-03 10:02:06,586 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,586 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,586 - INFO - moving on ...
+2024-12-03 10:02:06,586 - INFO - task UUID: fea4b4a2-64a1-45c3-a760-83aec702bdca...
+2024-12-03 10:02:06,587 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,587 - INFO - number of orbitals:  78
+2024-12-03 10:02:06,587 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,587 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,587 - INFO - moving on ...
+2024-12-03 10:02:06,587 - INFO - parsing ../problem_instances/problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
+2024-12-03 10:02:06,587 - INFO - problem_instance UUID: 7213642b-5f16-48be-d5e5-2bc42ebb8526
+2024-12-03 10:02:06,587 - INFO - problem_instance short name: ru_mono
+2024-12-03 10:02:06,588 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,588 - INFO - task UUID: 5509795a-90ce-45d6-b03d-db956a5da5b2...
+2024-12-03 10:02:06,588 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,588 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,588 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,589 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,589 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,589 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,589 - INFO - supporting data file UUID: cb60079d-5a30-4e3a-89d5-dbe95822df5e.
+2024-12-03 10:02:06,589 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz.
+2024-12-03 10:02:06,590 - INFO - assuming fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz is an FCIDUMP file.
+2024-12-03 10:02:06,595 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,595 - INFO - instance_data_object_uuid cb60079d-5a30-4e3a-89d5-dbe95822df5e is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,596 - INFO - task UUID: bc3520b5-bf25-4a43-892c-8d7e9a690fe2...
+2024-12-03 10:02:06,596 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,596 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,596 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,597 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,597 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,598 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,598 - INFO - supporting data file UUID: 4811297e-a8df-4150-9d4d-376fd0c6e9cd.
+2024-12-03 10:02:06,598 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz.
+2024-12-03 10:02:06,598 - INFO - assuming fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz is an FCIDUMP file.
+2024-12-03 10:02:06,603 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,604 - INFO - instance_data_object_uuid 4811297e-a8df-4150-9d4d-376fd0c6e9cd is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,604 - INFO - task UUID: d937e005-3688-4138-9465-426798087395...
+2024-12-03 10:02:06,604 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,604 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,604 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,605 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,606 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,606 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,606 - INFO - supporting data file UUID: 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.
+2024-12-03 10:02:06,606 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz.
+2024-12-03 10:02:06,606 - INFO - assuming fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz is an FCIDUMP file.
+2024-12-03 10:02:06,611 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,612 - INFO - instance_data_object_uuid 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,612 - INFO - task UUID: ace55695-1ca9-4153-8fd4-55ed6658cf8c...
+2024-12-03 10:02:06,612 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,612 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,612 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,613 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,614 - INFO - number of orbitals:  36
+2024-12-03 10:02:06,614 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,614 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,614 - INFO - moving on ...
+2024-12-03 10:02:06,614 - INFO - task UUID: dab492c3-27fe-4ac3-8c98-de2563caf66c...
+2024-12-03 10:02:06,614 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,614 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,614 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,615 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,616 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,616 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,616 - INFO - supporting data file UUID: 51f7d629-9a0e-4688-8562-59a5f0c0a404.
+2024-12-03 10:02:06,616 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz.
+2024-12-03 10:02:06,616 - INFO - assuming fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz is an FCIDUMP file.
+2024-12-03 10:02:06,622 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,622 - INFO - instance_data_object_uuid 51f7d629-9a0e-4688-8562-59a5f0c0a404 is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,622 - INFO - task UUID: a475af8e-cb0b-4533-906d-a6b8eda313e7...
+2024-12-03 10:02:06,622 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,622 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,622 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,623 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,624 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,624 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,624 - INFO - supporting data file UUID: 7be1766a-b3f7-4779-9a69-f4358645831b.
+2024-12-03 10:02:06,624 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz.
+2024-12-03 10:02:06,624 - INFO - assuming fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz is an FCIDUMP file.
+2024-12-03 10:02:06,630 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,630 - INFO - instance_data_object_uuid 7be1766a-b3f7-4779-9a69-f4358645831b is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,630 - INFO - parsing ../problem_instances/problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
+2024-12-03 10:02:06,631 - INFO - problem_instance UUID: a8895776-3583-4884-fbc7-d6f9df21a7ac
+2024-12-03 10:02:06,631 - INFO - problem_instance short name: fe_red
+2024-12-03 10:02:06,631 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,631 - INFO - task UUID: 4970c526-817f-4c04-8d7e-797526d5948d...
+2024-12-03 10:02:06,631 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,631 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,631 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,632 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,633 - INFO - number of orbitals:  45
+2024-12-03 10:02:06,633 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,633 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,633 - INFO - moving on ...
+2024-12-03 10:02:06,633 - INFO - task UUID: d27fb590-4e90-4d5a-bdb8-37fbf22f528b...
+2024-12-03 10:02:06,633 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,633 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,633 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,634 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,635 - INFO - number of orbitals:  53
+2024-12-03 10:02:06,635 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,635 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,635 - INFO - moving on ...
+2024-12-03 10:02:06,635 - INFO - task UUID: a7cd2501-2f67-4fcd-b428-f6620f3596fe...
+2024-12-03 10:02:06,635 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,635 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,635 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,636 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,637 - INFO - number of orbitals:  58
+2024-12-03 10:02:06,637 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,637 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,637 - INFO - moving on ...
+2024-12-03 10:02:06,637 - INFO - task UUID: d3bcc63c-57ad-4346-8290-e36447186440...
+2024-12-03 10:02:06,637 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,637 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,637 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,638 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,639 - INFO - number of orbitals:  44
+2024-12-03 10:02:06,639 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,639 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,639 - INFO - moving on ...
+2024-12-03 10:02:06,639 - INFO - task UUID: 41907f9f-923d-49e3-80a9-519962110ae7...
+2024-12-03 10:02:06,639 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,639 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,639 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,640 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,641 - INFO - number of orbitals:  54
+2024-12-03 10:02:06,641 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,641 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,641 - INFO - moving on ...
+2024-12-03 10:02:06,641 - INFO - task UUID: ad9ceeaf-d7be-46b7-95a9-15bfd33f5022...
+2024-12-03 10:02:06,641 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,641 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,641 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,642 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,643 - INFO - number of orbitals:  55
+2024-12-03 10:02:06,643 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,643 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,643 - INFO - moving on ...
+2024-12-03 10:02:06,643 - INFO - task UUID: adecdd92-73c7-416d-90da-b7a3da7ed50b...
+2024-12-03 10:02:06,643 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,643 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,643 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,644 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,645 - INFO - number of orbitals:  44
+2024-12-03 10:02:06,645 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,645 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,645 - INFO - moving on ...
+2024-12-03 10:02:06,645 - INFO - task UUID: 03c70feb-49b8-4113-831a-05e3ae55c66b...
+2024-12-03 10:02:06,645 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,645 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,645 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,646 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,646 - INFO - number of orbitals:  54
+2024-12-03 10:02:06,647 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,647 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,647 - INFO - moving on ...
+2024-12-03 10:02:06,647 - INFO - task UUID: 0e936335-6370-4587-92f0-02eafaf650ed...
+2024-12-03 10:02:06,647 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:02:06,647 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:02:06,647 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:02:06,648 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,648 - INFO - number of orbitals:  55
+2024-12-03 10:02:06,648 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,649 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,649 - INFO - moving on ...
+2024-12-03 10:02:06,649 - INFO - parsing ../problem_instances/problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json
+2024-12-03 10:02:06,649 - INFO - problem_instance UUID: 3301a356-21a9-472b-8021-f02f4d2c9eec
+2024-12-03 10:02:06,649 - INFO - problem_instance short name: li2_0
+2024-12-03 10:02:06,649 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,649 - INFO - task UUID: e7d3b8bd-ff6c-44f6-8a9e-b9b75396cee0...
+2024-12-03 10:02:06,650 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,650 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,650 - INFO - number of supporting files: 2
+2024-12-03 10:02:06,650 - INFO - supporting data file UUID: 243670ee-2d2e-4d90-abc1-16938a04a80b.
+2024-12-03 10:02:06,650 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz.
+2024-12-03 10:02:06,650 - INFO - assuming fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz is an FCIDUMP file.
+2024-12-03 10:02:06,656 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,656 - INFO - instance_data_object_uuid 243670ee-2d2e-4d90-abc1-16938a04a80b is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,656 - INFO - supporting data file UUID: 948cb44e-e229-4be7-ba48-8ee73e042a6a.
+2024-12-03 10:02:06,656 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk.
+2024-12-03 10:02:06,656 - INFO - assuming li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:06,656 - INFO - task UUID: aaa24a30-ade6-44a6-b6aa-51bf54c31eef...
+2024-12-03 10:02:06,657 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,657 - INFO - number of orbitals:  110
+2024-12-03 10:02:06,658 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,658 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,658 - INFO - moving on ...
+2024-12-03 10:02:06,658 - INFO - task UUID: 410cd417-988a-4f7f-99ad-93dda7eacdcb...
+2024-12-03 10:02:06,659 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,659 - INFO - number of orbitals:  60
+2024-12-03 10:02:06,659 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,659 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,659 - INFO - moving on ...
+2024-12-03 10:02:06,659 - INFO - parsing ../problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json
+2024-12-03 10:02:06,659 - INFO - problem_instance UUID: b8fe08a4-82fe-4636-9812-b1e0666f95b5
+2024-12-03 10:02:06,659 - INFO - problem_instance short name: Cr_0
+2024-12-03 10:02:06,659 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,659 - INFO - task UUID: 5d85532e-9116-48a1-9810-7925c9ed9c57...
+2024-12-03 10:02:06,660 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,660 - INFO - number of orbitals:  54
+2024-12-03 10:02:06,660 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,661 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,661 - INFO - moving on ...
+2024-12-03 10:02:06,661 - INFO - task UUID: 35b59fd4-e046-4d69-ba52-4b94a7777ac3...
+2024-12-03 10:02:06,661 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,662 - INFO - number of orbitals:  88
+2024-12-03 10:02:06,662 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,662 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,662 - INFO - moving on ...
+2024-12-03 10:02:06,662 - INFO - parsing ../problem_instances/problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json
+2024-12-03 10:02:06,662 - INFO - problem_instance UUID: 208f2e50-2b56-4e72-815a-cba5cec1264c
+2024-12-03 10:02:06,662 - INFO - problem_instance short name: h2_s_0
+2024-12-03 10:02:06,662 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,662 - INFO - task UUID: f2f09d9f-8328-4d4a-ba91-089f9e56bf0d...
+2024-12-03 10:02:06,663 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,663 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,663 - INFO - number of supporting files: 2
+2024-12-03 10:02:06,663 - INFO - supporting data file UUID: 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.
+2024-12-03 10:02:06,663 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz.
+2024-12-03 10:02:06,664 - INFO - assuming fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz is an FCIDUMP file.
+2024-12-03 10:02:06,669 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,670 - INFO - instance_data_object_uuid 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9 is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,670 - INFO - supporting data file UUID: b28fc567-776a-49e9-b537-f885125f2e41.
+2024-12-03 10:02:06,670 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk.
+2024-12-03 10:02:06,670 - INFO - assuming h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:06,670 - INFO - task UUID: 3d5186f9-82b3-4de0-9bc1-242d7bdb678a...
+2024-12-03 10:02:06,671 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,671 - INFO - number of orbitals:  119
+2024-12-03 10:02:06,671 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,671 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,671 - INFO - moving on ...
+2024-12-03 10:02:06,671 - INFO - task UUID: ec0baf59-05f5-49df-b5e5-8f887d822a10...
+2024-12-03 10:02:06,672 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,673 - INFO - number of orbitals:  62
+2024-12-03 10:02:06,673 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,673 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,673 - INFO - moving on ...
+2024-12-03 10:02:06,673 - INFO - parsing ../problem_instances/problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json
+2024-12-03 10:02:06,673 - INFO - problem_instance UUID: f1a6b508-75e8-4afb-9c81-fc61af11b523
+2024-12-03 10:02:06,673 - INFO - problem_instance short name: n2_h4_0
+2024-12-03 10:02:06,673 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,673 - INFO - task UUID: 828c931b-4d5a-486e-ba26-abb293c1ccef...
+2024-12-03 10:02:06,674 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,674 - INFO - number of orbitals:  48
+2024-12-03 10:02:06,674 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,674 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,674 - INFO - moving on ...
+2024-12-03 10:02:06,674 - INFO - parsing ../problem_instances/problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json
+2024-12-03 10:02:06,674 - INFO - problem_instance UUID: 13c7144d-047e-4431-8d02-0b1d14c0526b
+2024-12-03 10:02:06,675 - INFO - problem_instance short name: si_h4_0
+2024-12-03 10:02:06,675 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,675 - INFO - task UUID: 2eaee11d-c1a0-4d2b-b29b-a38e658572f2...
+2024-12-03 10:02:06,676 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,676 - INFO - number of orbitals:  38
+2024-12-03 10:02:06,676 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,676 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,676 - INFO - moving on ...
+2024-12-03 10:02:06,676 - INFO - task UUID: 6ca72d49-425b-43f3-96e7-4067bacd0596...
+2024-12-03 10:02:06,677 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,677 - INFO - number of orbitals:  90
+2024-12-03 10:02:06,677 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-03 10:02:06,677 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,677 - INFO - moving on ...
+2024-12-03 10:02:06,677 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
+2024-12-03 10:02:06,677 - INFO - problem_instance UUID: bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8
+2024-12-03 10:02:06,678 - INFO - problem_instance short name: planted_solution_0010
+2024-12-03 10:02:06,678 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,678 - INFO - task UUID: 7cc1ed5c-0dcb-4315-9e51-2ae94b5cdd02...
+2024-12-03 10:02:06,679 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,679 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,679 - INFO - number of supporting files: 1
+2024-12-03 10:02:06,679 - INFO - supporting data file UUID: eea867d0-285e-462d-94ab-15579c782be7.
+2024-12-03 10:02:06,679 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz.
+2024-12-03 10:02:06,679 - INFO - assuming fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz is an FCIDUMP file.
+2024-12-03 10:02:06,685 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,685 - INFO - instance_data_object_uuid eea867d0-285e-462d-94ab-15579c782be7 is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,685 - INFO - parsing ../problem_instances/problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json
+2024-12-03 10:02:06,685 - INFO - problem_instance UUID: 208f2e50-2b56-4e72-815a-cba5cec1264c
+2024-12-03 10:02:06,686 - INFO - problem_instance short name: h2_s_0
+2024-12-03 10:02:06,686 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,686 - INFO - task UUID: f2f09d9f-8328-4d4a-ba91-089f9e56bf0d...
+2024-12-03 10:02:06,687 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,687 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,687 - INFO - number of supporting files: 2
+2024-12-03 10:02:06,687 - INFO - supporting data file UUID: 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.
+2024-12-03 10:02:06,687 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz.
+2024-12-03 10:02:06,687 - INFO - assuming fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz is an FCIDUMP file.
+2024-12-03 10:02:06,693 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,693 - INFO - instance_data_object_uuid 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9 is already in the feature database.  Skipping it!
+2024-12-03 10:02:06,693 - INFO - supporting data file UUID: b28fc567-776a-49e9-b537-f885125f2e41.
+2024-12-03 10:02:06,693 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk.
+2024-12-03 10:02:06,693 - INFO - assuming h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:02:06,693 - INFO - task UUID: 3d5186f9-82b3-4de0-9bc1-242d7bdb678a...
+2024-12-03 10:02:06,694 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,694 - INFO - number of orbitals:  119
+2024-12-03 10:02:06,694 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:02:06,694 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,694 - INFO - moving on ...
+2024-12-03 10:02:06,694 - INFO - task UUID: ec0baf59-05f5-49df-b5e5-8f887d822a10...
+2024-12-03 10:02:06,695 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,696 - INFO - number of orbitals:  62
+2024-12-03 10:02:06,696 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:02:06,696 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,696 - INFO - moving on ...
+2024-12-03 10:02:06,696 - INFO - parsing ../problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json
+2024-12-03 10:02:06,696 - INFO - problem_instance UUID: 379781b8-5732-492e-9fca-6fad3fc3692a
+2024-12-03 10:02:06,696 - INFO - problem_instance short name: c_h3_cl_0
+2024-12-03 10:02:06,696 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,696 - INFO - task UUID: 0667179a-19eb-44b9-a544-dae8793fdc3f...
+2024-12-03 10:02:06,697 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,697 - INFO - number of orbitals:  47
+2024-12-03 10:02:06,697 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:02:06,697 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,697 - INFO - moving on ...
+2024-12-03 10:02:06,697 - INFO - task UUID: ae315bef-f3c6-4c84-93c5-0d8ab510ece3...
+2024-12-03 10:02:06,698 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,699 - INFO - number of orbitals:  106
+2024-12-03 10:02:06,699 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:02:06,699 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,699 - INFO - moving on ...
+2024-12-03 10:02:06,699 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
+2024-12-03 10:02:06,699 - INFO - problem_instance UUID: 8db449b1-265b-4a66-b965-a2b4833a88d1
+2024-12-03 10:02:06,699 - INFO - problem_instance short name: planted_solution_0009
+2024-12-03 10:02:06,699 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,699 - INFO - task UUID: 8f373cb0-952d-48c6-a871-8a10e52e7c19...
+2024-12-03 10:02:06,700 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,700 - INFO - number of orbitals:  69
+2024-12-03 10:02:06,700 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:02:06,700 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:02:06,700 - INFO - moving on ...
+2024-12-03 10:02:06,700 - INFO - parsing ../problem_instances/problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json
+2024-12-03 10:02:06,700 - INFO - problem_instance UUID: 25fd617b-8e7f-4422-9e97-cc3f6b0d3876
+2024-12-03 10:02:06,701 - INFO - problem_instance short name: h2_c_o_0
+2024-12-03 10:02:06,701 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:02:06,701 - INFO - task UUID: d58cb72b-e144-4164-aec0-309aaef6394c...
+2024-12-03 10:02:06,702 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:02:06,702 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:02:06,702 - INFO - number of supporting files: 2
+2024-12-03 10:02:06,702 - INFO - supporting data file UUID: d3d8851e-f3df-490c-975a-467933bd9fa1.
+2024-12-03 10:02:06,702 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz.
+2024-12-03 10:02:06,702 - INFO - assuming fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz is an FCIDUMP file.
+2024-12-03 10:02:06,707 - INFO - number of entries in Hamiltonian_features.csv:  80
+2024-12-03 10:02:06,708 - INFO - did NOT find instance_data_object_uuid d3d8851e-f3df-490c-975a-467933bd9fa1 in database.
+2024-12-03 10:02:06,708 - INFO - Processing instance_data_object_uuid d3d8851e-f3df-490c-975a-467933bd9fa1 ...
+2024-12-03 10:02:06,708 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz...
+2024-12-03 10:02:06,757 - INFO - Connected (version 2.0, client 0)
+2024-12-03 10:02:07,350 - INFO - Authentication (publickey) successful!
+2024-12-03 10:02:07,367 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 10:02:07,653 - INFO - [chan 0] sftp session closed.
+2024-12-03 10:02:07,654 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 10:02:07,654 - INFO - decompressing file fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz...
+2024-12-03 10:02:07,699 - INFO - this script has been running for 0.00 hours.
+2024-12-03 10:02:07,699 - INFO - ===============================================
+2024-12-03 10:02:07,699 - INFO - calculating Hamiltonian features...
+2024-12-03 10:02:07,699 - INFO - reading data from fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1
+2024-12-03 10:02:08,086 - INFO - finished reading FCIDUMP data.
+2024-12-03 10:02:08,086 - INFO - data['NORB']: 38
+2024-12-03 10:02:08,086 - INFO - len(data['H1']): 38
+2024-12-03 10:02:08,086 - INFO - ao2mo.restore...
+2024-12-03 10:02:08,093 - INFO - done.
+2024-12-03 10:02:08,093 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 10:02:08,093 - INFO - done.
+2024-12-03 10:02:08,093 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 10:04:28,504 - INFO - done.
+2024-12-03 10:04:28,504 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 10:04:39,094 - INFO - done.
+2024-12-03 10:04:39,094 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 10:04:39,939 - INFO - done.
+2024-12-03 10:04:39,939 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 10:04:40,499 - INFO - done.
+2024-12-03 10:04:40,499 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 10:04:40,506 - INFO - done.
+2024-12-03 10:04:40,506 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 10:04:40,506 - INFO - done.
+2024-12-03 10:04:40,612 - INFO - Hamiltonian features calculation run time (seconds): 152.912305
+2024-12-03 10:04:40,612 - INFO - wrote df_eigs to file: df_eigs.d3d8851e-f3df-490c-975a-467933bd9fa1.bin
+2024-12-03 10:04:40,612 - INFO - deleting file fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.
+2024-12-03 10:04:40,613 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 10:04:40,620 - INFO - this script has been running for 0.04 hours.
+2024-12-03 10:04:40,620 - INFO - supporting data file UUID: 25a78420-0b29-4de5-acdc-104aa0f0b9fb.
+2024-12-03 10:04:40,620 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk.
+2024-12-03 10:04:40,620 - INFO - assuming h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:04:40,620 - INFO - task UUID: ed09e1bf-40f3-4bf0-b9c7-7bb1990c5cae...
+2024-12-03 10:04:40,622 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:04:40,622 - INFO - number of orbitals:  88
+2024-12-03 10:04:40,622 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:04:40,622 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:04:40,622 - INFO - moving on ...
+2024-12-03 10:04:40,622 - INFO - parsing ../problem_instances/problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json
+2024-12-03 10:04:40,622 - INFO - problem_instance UUID: c1e4c7dd-2dc4-4dd0-889d-fb34f602965a
+2024-12-03 10:04:40,622 - INFO - problem_instance short name: Ti_0
+2024-12-03 10:04:40,622 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:04:40,622 - INFO - task UUID: ab61c91a-68ea-401f-a3ad-392e83ee802e...
+2024-12-03 10:04:40,623 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:04:40,624 - INFO - number of orbitals:  54
+2024-12-03 10:04:40,624 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:04:40,624 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:04:40,624 - INFO - moving on ...
+2024-12-03 10:04:40,624 - INFO - task UUID: 0c023ffe-8453-4f5f-b29e-7863589fb191...
+2024-12-03 10:04:40,625 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:04:40,625 - INFO - number of orbitals:  88
+2024-12-03 10:04:40,625 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:04:40,625 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:04:40,625 - INFO - moving on ...
+2024-12-03 10:04:40,625 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
+2024-12-03 10:04:40,625 - INFO - problem_instance UUID: 766ba2da-e72a-4e03-a739-f97269026fc4
+2024-12-03 10:04:40,625 - INFO - problem_instance short name: planted_solution_0011
+2024-12-03 10:04:40,625 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:04:40,625 - INFO - task UUID: 0021e256-8e13-42db-839d-e9155e8af82c...
+2024-12-03 10:04:40,626 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:04:40,627 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:04:40,627 - INFO - number of supporting files: 1
+2024-12-03 10:04:40,627 - INFO - supporting data file UUID: befcf6f0-cfcb-49b7-b661-de48ad8a44c8.
+2024-12-03 10:04:40,627 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz.
+2024-12-03 10:04:40,627 - INFO - assuming fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz is an FCIDUMP file.
+2024-12-03 10:04:40,631 - INFO - number of entries in Hamiltonian_features.csv:  81
+2024-12-03 10:04:40,631 - INFO - instance_data_object_uuid befcf6f0-cfcb-49b7-b661-de48ad8a44c8 is already in the feature database.  Skipping it!
+2024-12-03 10:04:40,632 - INFO - parsing ../problem_instances/problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json
+2024-12-03 10:04:40,632 - INFO - problem_instance UUID: 1d0b8322-24b3-407a-8246-07444bb020be
+2024-12-03 10:04:40,632 - INFO - problem_instance short name: s_o2_0
+2024-12-03 10:04:40,632 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:04:40,632 - INFO - task UUID: c7cd47fa-1bbd-4859-a0c8-3fd5c287c6db...
+2024-12-03 10:04:40,633 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:04:40,633 - INFO - number of orbitals:  46
+2024-12-03 10:04:40,633 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:04:40,633 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:04:40,633 - INFO - moving on ...
+2024-12-03 10:04:40,633 - INFO - task UUID: 84243fc5-4284-4393-bb1d-b73bf600eb26...
+2024-12-03 10:04:40,634 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:04:40,634 - INFO - number of orbitals:  94
+2024-12-03 10:04:40,634 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:04:40,634 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:04:40,635 - INFO - moving on ...
+2024-12-03 10:04:40,635 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
+2024-12-03 10:04:40,635 - INFO - problem_instance UUID: e0adafc5-789e-43e6-8f9e-e718da28de3a
+2024-12-03 10:04:40,635 - INFO - problem_instance short name: planted_solution_0004
+2024-12-03 10:04:40,635 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:04:40,635 - INFO - task UUID: c9809448-2f3d-40d4-858d-6288a4703af4...
+2024-12-03 10:04:40,636 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:04:40,636 - INFO - number of orbitals:  70
+2024-12-03 10:04:40,636 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:04:40,636 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:04:40,636 - INFO - moving on ...
+2024-12-03 10:04:40,636 - INFO - parsing ../problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json
+2024-12-03 10:04:40,636 - INFO - problem_instance UUID: edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76
+2024-12-03 10:04:40,636 - INFO - problem_instance short name: na2_0
+2024-12-03 10:04:40,636 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:04:40,636 - INFO - task UUID: 4fb7e994-8e7a-4acd-86d4-bb52db824cfc...
+2024-12-03 10:04:40,637 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:04:40,638 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:04:40,638 - INFO - number of supporting files: 2
+2024-12-03 10:04:40,638 - INFO - supporting data file UUID: 4ceb8edc-937e-4cb6-9e42-51b6760b2557.
+2024-12-03 10:04:40,638 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz.
+2024-12-03 10:04:40,638 - INFO - assuming fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz is an FCIDUMP file.
+2024-12-03 10:04:40,642 - INFO - number of entries in Hamiltonian_features.csv:  81
+2024-12-03 10:04:40,643 - INFO - instance_data_object_uuid 4ceb8edc-937e-4cb6-9e42-51b6760b2557 is already in the feature database.  Skipping it!
+2024-12-03 10:04:40,643 - INFO - supporting data file UUID: 2014a3d7-1779-4d85-810f-ab908557987f.
+2024-12-03 10:04:40,643 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk.
+2024-12-03 10:04:40,643 - INFO - assuming na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:04:40,643 - INFO - task UUID: f96de7fe-5c88-4083-8c48-72bc094cccfd...
+2024-12-03 10:04:40,644 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:04:40,644 - INFO - number of orbitals:  118
+2024-12-03 10:04:40,644 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:04:40,644 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:04:40,644 - INFO - moving on ...
+2024-12-03 10:04:40,644 - INFO - task UUID: 620e9ff4-07bf-4767-9237-d39aa659b8e5...
+2024-12-03 10:04:40,645 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:04:40,645 - INFO - number of orbitals:  68
+2024-12-03 10:04:40,646 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:04:40,646 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:04:40,646 - INFO - moving on ...
+2024-12-03 10:04:40,646 - INFO - parsing ../problem_instances/problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json
+2024-12-03 10:04:40,646 - INFO - problem_instance UUID: d712afaf-6ec4-42d9-b5fd-1edee3ec1046
+2024-12-03 10:04:40,646 - INFO - problem_instance short name: O_1
+2024-12-03 10:04:40,646 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:04:40,646 - INFO - task UUID: 752966e5-7de7-4506-82ae-6b22cd54b1c1...
+2024-12-03 10:04:40,647 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:04:40,647 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:04:40,647 - INFO - number of supporting files: 2
+2024-12-03 10:04:40,647 - INFO - supporting data file UUID: 0767fb16-25bd-4f1c-b134-6b536191b36e.
+2024-12-03 10:04:40,647 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz.
+2024-12-03 10:04:40,647 - INFO - assuming fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz is an FCIDUMP file.
+2024-12-03 10:04:40,652 - INFO - number of entries in Hamiltonian_features.csv:  81
+2024-12-03 10:04:40,652 - INFO - instance_data_object_uuid 0767fb16-25bd-4f1c-b134-6b536191b36e is already in the feature database.  Skipping it!
+2024-12-03 10:04:40,652 - INFO - supporting data file UUID: db942588-339b-4fb6-a293-f853ebb812d7.
+2024-12-03 10:04:40,652 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk.
+2024-12-03 10:04:40,652 - INFO - assuming O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:04:40,652 - INFO - task UUID: 64122cc6-e1bb-4c11-8d00-2189d27194f1...
+2024-12-03 10:04:40,654 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:04:40,654 - INFO - number of orbitals:  79
+2024-12-03 10:04:40,654 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:04:40,654 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:04:40,654 - INFO - moving on ...
+2024-12-03 10:04:40,654 - INFO - task UUID: f9bdbb3b-91b6-43f3-93ca-bef1e10d3835...
+2024-12-03 10:04:40,655 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:04:40,655 - INFO - number of orbitals:  45
+2024-12-03 10:04:40,655 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:04:40,655 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:04:40,655 - INFO - moving on ...
+2024-12-03 10:04:40,656 - INFO - parsing ../problem_instances/problem_instance.ru_macho.b78a10f2-ce8a-43c0-69ec-4cf666d8e85c.json
+2024-12-03 10:04:40,656 - INFO - problem_instance UUID: b78a10f2-ce8a-43c0-69ec-4cf666d8e85c
+2024-12-03 10:04:40,656 - INFO - problem_instance short name: ru_macho
+2024-12-03 10:04:40,656 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-03 10:04:40,656 - INFO - task UUID: 4357d5bb-ed2b-466a-947b-e868afb81d3d...
+2024-12-03 10:04:40,656 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:04:40,656 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:04:40,656 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:04:40,657 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:04:40,658 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:04:40,658 - INFO - number of supporting files: 1
+2024-12-03 10:04:40,658 - INFO - supporting data file UUID: 1dc29784-ab7f-45a1-9821-31fea4363d74.
+2024-12-03 10:04:40,658 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz.
+2024-12-03 10:04:40,658 - INFO - assuming fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz is an FCIDUMP file.
+2024-12-03 10:04:40,663 - INFO - number of entries in Hamiltonian_features.csv:  81
+2024-12-03 10:04:40,663 - INFO - instance_data_object_uuid 1dc29784-ab7f-45a1-9821-31fea4363d74 is already in the feature database.  Skipping it!
+2024-12-03 10:04:40,663 - INFO - task UUID: b164af91-a758-445c-8e78-610ffd2ad795...
+2024-12-03 10:04:40,663 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:04:40,663 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:04:40,663 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:04:40,664 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:04:40,665 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:04:40,665 - INFO - number of supporting files: 1
+2024-12-03 10:04:40,665 - INFO - supporting data file UUID: 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.
+2024-12-03 10:04:40,665 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz.
+2024-12-03 10:04:40,665 - INFO - assuming fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz is an FCIDUMP file.
+2024-12-03 10:04:40,670 - INFO - number of entries in Hamiltonian_features.csv:  81
+2024-12-03 10:04:40,670 - INFO - instance_data_object_uuid 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2 is already in the feature database.  Skipping it!
+2024-12-03 10:04:40,670 - INFO - task UUID: 28bd4997-c04c-4914-9984-0101713041fe...
+2024-12-03 10:04:40,670 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:04:40,670 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:04:40,670 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:04:40,671 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:04:40,672 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:04:40,672 - INFO - number of supporting files: 1
+2024-12-03 10:04:40,672 - INFO - supporting data file UUID: 587f69a8-4295-4d6d-811e-0eacfbc5f6dd.
+2024-12-03 10:04:40,672 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz.
+2024-12-03 10:04:40,672 - INFO - assuming fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz is an FCIDUMP file.
+2024-12-03 10:04:40,677 - INFO - number of entries in Hamiltonian_features.csv:  81
+2024-12-03 10:04:40,677 - INFO - instance_data_object_uuid 587f69a8-4295-4d6d-811e-0eacfbc5f6dd is already in the feature database.  Skipping it!
+2024-12-03 10:04:40,677 - INFO - task UUID: dcf2b441-b297-4a89-ae18-5778ec2d674d...
+2024-12-03 10:04:40,677 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:04:40,677 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:04:40,677 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:04:40,679 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:04:40,679 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:04:40,679 - INFO - number of supporting files: 1
+2024-12-03 10:04:40,679 - INFO - supporting data file UUID: 46aea10c-d57f-4133-9837-3c57d474d9a2.
+2024-12-03 10:04:40,680 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz.
+2024-12-03 10:04:40,680 - INFO - assuming fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz is an FCIDUMP file.
+2024-12-03 10:04:40,684 - INFO - number of entries in Hamiltonian_features.csv:  81
+2024-12-03 10:04:40,684 - INFO - instance_data_object_uuid 46aea10c-d57f-4133-9837-3c57d474d9a2 is already in the feature database.  Skipping it!
+2024-12-03 10:04:40,684 - INFO - task UUID: 6346b7fe-a4a5-4b10-a79b-706d4339923e...
+2024-12-03 10:04:40,684 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:04:40,684 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:04:40,684 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:04:40,686 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:04:40,686 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:04:40,686 - INFO - number of supporting files: 1
+2024-12-03 10:04:40,686 - INFO - supporting data file UUID: 496aaf89-2cdf-43cf-8b25-246e915cc8b5.
+2024-12-03 10:04:40,686 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz.
+2024-12-03 10:04:40,686 - INFO - assuming fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz is an FCIDUMP file.
+2024-12-03 10:04:40,691 - INFO - number of entries in Hamiltonian_features.csv:  81
+2024-12-03 10:04:40,691 - INFO - instance_data_object_uuid 496aaf89-2cdf-43cf-8b25-246e915cc8b5 is already in the feature database.  Skipping it!
+2024-12-03 10:04:40,691 - INFO - task UUID: 68db6781-dd54-43c4-b667-7b754c4d5cdb...
+2024-12-03 10:04:40,691 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:04:40,691 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:04:40,691 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:04:40,692 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:04:40,693 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:04:40,693 - INFO - number of supporting files: 1
+2024-12-03 10:04:40,693 - INFO - supporting data file UUID: 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.
+2024-12-03 10:04:40,693 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz.
+2024-12-03 10:04:40,693 - INFO - assuming fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz is an FCIDUMP file.
+2024-12-03 10:04:40,698 - INFO - number of entries in Hamiltonian_features.csv:  81
+2024-12-03 10:04:40,698 - INFO - instance_data_object_uuid 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7 is already in the feature database.  Skipping it!
+2024-12-03 10:04:40,698 - INFO - task UUID: d3ecd428-ee03-4d8b-aa14-af4d935781ed...
+2024-12-03 10:04:40,698 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:04:40,698 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:04:40,698 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:04:40,700 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:04:40,700 - INFO - number of orbitals:  45
+2024-12-03 10:04:40,700 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:04:40,700 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:04:40,700 - INFO - moving on ...
+2024-12-03 10:04:40,700 - INFO - task UUID: 89253c8f-0f01-4046-a138-1bada22f0a6a...
+2024-12-03 10:04:40,700 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:04:40,701 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:04:40,701 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:04:40,702 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:04:40,702 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:04:40,702 - INFO - number of supporting files: 1
+2024-12-03 10:04:40,702 - INFO - supporting data file UUID: d7bea809-6e34-49f8-8daf-8d728dd18268.
+2024-12-03 10:04:40,702 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz.
+2024-12-03 10:04:40,702 - INFO - assuming fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz is an FCIDUMP file.
+2024-12-03 10:04:40,707 - INFO - number of entries in Hamiltonian_features.csv:  81
+2024-12-03 10:04:40,707 - INFO - instance_data_object_uuid d7bea809-6e34-49f8-8daf-8d728dd18268 is already in the feature database.  Skipping it!
+2024-12-03 10:04:40,707 - INFO - task UUID: 842d2152-2f91-4dce-b088-7ed26afb2381...
+2024-12-03 10:04:40,707 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:04:40,708 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:04:40,708 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:04:40,709 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:04:40,710 - INFO - number of orbitals:  42
+2024-12-03 10:04:40,710 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:04:40,710 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:04:40,710 - INFO - moving on ...
+2024-12-03 10:04:40,710 - INFO - parsing ../problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
+2024-12-03 10:04:40,710 - INFO - problem_instance UUID: dc8bdc56-5ebd-4996-6b81-81b1a06d8c76
+2024-12-03 10:04:40,710 - INFO - problem_instance short name: blue_dimer
+2024-12-03 10:04:40,710 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-03 10:04:40,710 - INFO - task UUID: 9da97ef6-4bad-4c82-8576-9b8e539a7ba8...
+2024-12-03 10:04:40,710 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:04:40,710 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:04:40,710 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:04:40,712 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:04:40,712 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:04:40,712 - INFO - number of supporting files: 1
+2024-12-03 10:04:40,713 - INFO - supporting data file UUID: 46967cfc-d867-40e8-bef0-9655c46cef29.
+2024-12-03 10:04:40,713 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz.
+2024-12-03 10:04:40,713 - INFO - assuming fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz is an FCIDUMP file.
+2024-12-03 10:04:40,718 - INFO - number of entries in Hamiltonian_features.csv:  81
+2024-12-03 10:04:40,718 - INFO - instance_data_object_uuid 46967cfc-d867-40e8-bef0-9655c46cef29 is already in the feature database.  Skipping it!
+2024-12-03 10:04:40,718 - INFO - task UUID: f20db1b1-86e3-4ddf-96ff-a6d37f331935...
+2024-12-03 10:04:40,718 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:04:40,718 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:04:40,718 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:04:40,719 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:04:40,720 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:04:40,720 - INFO - number of supporting files: 1
+2024-12-03 10:04:40,720 - INFO - supporting data file UUID: 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.
+2024-12-03 10:04:40,720 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz.
+2024-12-03 10:04:40,720 - INFO - assuming fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz is an FCIDUMP file.
+2024-12-03 10:04:40,725 - INFO - number of entries in Hamiltonian_features.csv:  81
+2024-12-03 10:04:40,725 - INFO - instance_data_object_uuid 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5 is already in the feature database.  Skipping it!
+2024-12-03 10:04:40,725 - INFO - task UUID: 742be33c-0982-4b06-b324-1d86242e28d9...
+2024-12-03 10:04:40,725 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:04:40,725 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:04:40,725 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:04:40,726 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:04:40,727 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:04:40,727 - INFO - number of supporting files: 1
+2024-12-03 10:04:40,727 - INFO - supporting data file UUID: 7db0f859-073f-46af-9325-016a67229a4b.
+2024-12-03 10:04:40,727 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz.
+2024-12-03 10:04:40,727 - INFO - assuming fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz is an FCIDUMP file.
+2024-12-03 10:04:40,732 - INFO - number of entries in Hamiltonian_features.csv:  81
+2024-12-03 10:04:40,732 - INFO - instance_data_object_uuid 7db0f859-073f-46af-9325-016a67229a4b is already in the feature database.  Skipping it!
+2024-12-03 10:04:40,732 - INFO - task UUID: 3b49563d-948a-4ecb-84a0-d3c0c2c0d217...
+2024-12-03 10:04:40,732 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:04:40,732 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:04:40,732 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:04:40,733 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:04:40,734 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:04:40,734 - INFO - number of supporting files: 1
+2024-12-03 10:04:40,734 - INFO - supporting data file UUID: 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.
+2024-12-03 10:04:40,734 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz.
+2024-12-03 10:04:40,734 - INFO - assuming fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz is an FCIDUMP file.
+2024-12-03 10:04:40,738 - INFO - number of entries in Hamiltonian_features.csv:  81
+2024-12-03 10:04:40,739 - INFO - did NOT find instance_data_object_uuid 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b in database.
+2024-12-03 10:04:40,739 - INFO - Processing instance_data_object_uuid 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b ...
+2024-12-03 10:04:40,739 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz...
+2024-12-03 10:04:40,787 - INFO - Connected (version 2.0, client 0)
+2024-12-03 10:04:41,323 - INFO - Authentication (publickey) successful!
+2024-12-03 10:04:41,353 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 10:04:41,462 - INFO - [chan 0] sftp session closed.
+2024-12-03 10:04:41,463 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 10:04:41,463 - INFO - decompressing file fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz...
+2024-12-03 10:04:41,534 - INFO - this script has been running for 0.04 hours.
+2024-12-03 10:04:41,535 - INFO - ===============================================
+2024-12-03 10:04:41,535 - INFO - calculating Hamiltonian features...
+2024-12-03 10:04:41,535 - INFO - reading data from fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b
+2024-12-03 10:04:42,041 - INFO - finished reading FCIDUMP data.
+2024-12-03 10:04:42,041 - INFO - data['NORB']: 36
+2024-12-03 10:04:42,041 - INFO - len(data['H1']): 36
+2024-12-03 10:04:42,041 - INFO - ao2mo.restore...
+2024-12-03 10:04:42,044 - INFO - done.
+2024-12-03 10:04:42,044 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 10:04:42,044 - INFO - done.
+2024-12-03 10:04:42,044 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 10:11:41,281 - INFO - done.
+2024-12-03 10:11:41,281 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 10:12:14,904 - INFO - done.
+2024-12-03 10:12:14,905 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 10:12:17,916 - INFO - done.
+2024-12-03 10:12:17,917 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 10:12:18,116 - INFO - done.
+2024-12-03 10:12:18,117 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 10:12:18,117 - INFO - done.
+2024-12-03 10:12:18,117 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 10:12:18,117 - INFO - done.
+2024-12-03 10:12:18,445 - INFO - Hamiltonian features calculation run time (seconds): 456.909656
+2024-12-03 10:12:18,445 - INFO - wrote df_eigs to file: df_eigs.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.bin
+2024-12-03 10:12:18,445 - INFO - deleting file fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.
+2024-12-03 10:12:18,446 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 10:12:18,452 - INFO - this script has been running for 0.17 hours.
+2024-12-03 10:12:18,452 - INFO - task UUID: 950da653-13ce-4cd7-95d8-5045ab03d4bc...
+2024-12-03 10:12:18,452 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:12:18,452 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:12:18,452 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:12:18,453 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:12:18,454 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:12:18,454 - INFO - number of supporting files: 1
+2024-12-03 10:12:18,454 - INFO - supporting data file UUID: a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.
+2024-12-03 10:12:18,454 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz.
+2024-12-03 10:12:18,454 - INFO - assuming fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz is an FCIDUMP file.
+2024-12-03 10:12:18,459 - INFO - number of entries in Hamiltonian_features.csv:  82
+2024-12-03 10:12:18,460 - INFO - instance_data_object_uuid a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae is already in the feature database.  Skipping it!
+2024-12-03 10:12:18,460 - INFO - task UUID: 13821f5c-78a6-485c-9006-a17a234cde9f...
+2024-12-03 10:12:18,460 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:12:18,460 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:12:18,460 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:12:18,461 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:12:18,462 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:12:18,462 - INFO - number of supporting files: 1
+2024-12-03 10:12:18,462 - INFO - supporting data file UUID: d9707874-28d5-48b6-824e-a2e6c8753437.
+2024-12-03 10:12:18,462 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz.
+2024-12-03 10:12:18,462 - INFO - assuming fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz is an FCIDUMP file.
+2024-12-03 10:12:18,467 - INFO - number of entries in Hamiltonian_features.csv:  82
+2024-12-03 10:12:18,468 - INFO - instance_data_object_uuid d9707874-28d5-48b6-824e-a2e6c8753437 is already in the feature database.  Skipping it!
+2024-12-03 10:12:18,468 - INFO - task UUID: 765594e5-44ac-41a2-89a7-f2ac03536379...
+2024-12-03 10:12:18,468 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:12:18,468 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:12:18,468 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:12:18,469 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:12:18,470 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:12:18,470 - INFO - number of supporting files: 1
+2024-12-03 10:12:18,470 - INFO - supporting data file UUID: 727ab190-e399-4bb6-a9b3-20ae57789bac.
+2024-12-03 10:12:18,470 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz.
+2024-12-03 10:12:18,470 - INFO - assuming fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz is an FCIDUMP file.
+2024-12-03 10:12:18,474 - INFO - number of entries in Hamiltonian_features.csv:  82
+2024-12-03 10:12:18,474 - INFO - instance_data_object_uuid 727ab190-e399-4bb6-a9b3-20ae57789bac is already in the feature database.  Skipping it!
+2024-12-03 10:12:18,474 - INFO - task UUID: 858b9683-fc6c-4ebe-8c33-27f0d848f24f...
+2024-12-03 10:12:18,474 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:12:18,475 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:12:18,475 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:12:18,476 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:12:18,476 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:12:18,476 - INFO - number of supporting files: 1
+2024-12-03 10:12:18,476 - INFO - supporting data file UUID: e986eb83-6b9d-439e-85ca-a9b931eef4a2.
+2024-12-03 10:12:18,476 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz.
+2024-12-03 10:12:18,476 - INFO - assuming fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz is an FCIDUMP file.
+2024-12-03 10:12:18,481 - INFO - number of entries in Hamiltonian_features.csv:  82
+2024-12-03 10:12:18,481 - INFO - did NOT find instance_data_object_uuid e986eb83-6b9d-439e-85ca-a9b931eef4a2 in database.
+2024-12-03 10:12:18,481 - INFO - Processing instance_data_object_uuid e986eb83-6b9d-439e-85ca-a9b931eef4a2 ...
+2024-12-03 10:12:18,481 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz...
+2024-12-03 10:12:18,527 - INFO - Connected (version 2.0, client 0)
+2024-12-03 10:12:19,070 - INFO - Authentication (publickey) successful!
+2024-12-03 10:12:19,088 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 10:12:19,202 - INFO - [chan 0] sftp session closed.
+2024-12-03 10:12:19,203 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 10:12:19,203 - INFO - decompressing file fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz...
+2024-12-03 10:12:19,277 - INFO - this script has been running for 0.17 hours.
+2024-12-03 10:12:19,277 - INFO - ===============================================
+2024-12-03 10:12:19,277 - INFO - calculating Hamiltonian features...
+2024-12-03 10:12:19,277 - INFO - reading data from fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2
+2024-12-03 10:12:19,813 - INFO - finished reading FCIDUMP data.
+2024-12-03 10:12:19,813 - INFO - data['NORB']: 36
+2024-12-03 10:12:19,813 - INFO - len(data['H1']): 36
+2024-12-03 10:12:19,813 - INFO - ao2mo.restore...
+2024-12-03 10:12:19,820 - INFO - done.
+2024-12-03 10:12:19,821 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 10:12:19,821 - INFO - done.
+2024-12-03 10:12:19,821 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 10:19:31,659 - INFO - done.
+2024-12-03 10:19:31,660 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 10:20:04,717 - INFO - done.
+2024-12-03 10:20:04,717 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 10:20:07,642 - INFO - done.
+2024-12-03 10:20:07,642 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 10:20:07,824 - INFO - done.
+2024-12-03 10:20:07,824 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 10:20:07,825 - INFO - done.
+2024-12-03 10:20:07,825 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 10:20:07,825 - INFO - done.
+2024-12-03 10:20:08,073 - INFO - Hamiltonian features calculation run time (seconds): 468.795335
+2024-12-03 10:20:08,074 - INFO - wrote df_eigs to file: df_eigs.e986eb83-6b9d-439e-85ca-a9b931eef4a2.bin
+2024-12-03 10:20:08,074 - INFO - deleting file fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.
+2024-12-03 10:20:08,076 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 10:20:08,085 - INFO - this script has been running for 0.30 hours.
+2024-12-03 10:20:08,085 - INFO - task UUID: 1a013e9f-7eab-4a1b-b486-1d9e2d99e754...
+2024-12-03 10:20:08,085 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:20:08,086 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:20:08,086 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:20:08,087 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:20:08,088 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:20:08,088 - INFO - number of supporting files: 1
+2024-12-03 10:20:08,088 - INFO - supporting data file UUID: 6bf3207c-664b-4ed3-8e74-82b42e277234.
+2024-12-03 10:20:08,088 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz.
+2024-12-03 10:20:08,088 - INFO - assuming fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz is an FCIDUMP file.
+2024-12-03 10:20:08,093 - INFO - number of entries in Hamiltonian_features.csv:  83
+2024-12-03 10:20:08,094 - INFO - instance_data_object_uuid 6bf3207c-664b-4ed3-8e74-82b42e277234 is already in the feature database.  Skipping it!
+2024-12-03 10:20:08,094 - INFO - task UUID: 001a0d11-165a-49c5-a334-643023029f40...
+2024-12-03 10:20:08,094 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:20:08,094 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:20:08,094 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:20:08,095 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:20:08,096 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:20:08,096 - INFO - number of supporting files: 1
+2024-12-03 10:20:08,096 - INFO - supporting data file UUID: fb3ecfad-6450-423e-aa58-d5cddab6f0f6.
+2024-12-03 10:20:08,097 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz.
+2024-12-03 10:20:08,097 - INFO - assuming fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz is an FCIDUMP file.
+2024-12-03 10:20:08,101 - INFO - number of entries in Hamiltonian_features.csv:  83
+2024-12-03 10:20:08,102 - INFO - instance_data_object_uuid fb3ecfad-6450-423e-aa58-d5cddab6f0f6 is already in the feature database.  Skipping it!
+2024-12-03 10:20:08,102 - INFO - task UUID: 1c9508e3-b9fe-44f1-ae58-c6339ef43f47...
+2024-12-03 10:20:08,102 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:20:08,102 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:20:08,102 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:20:08,104 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:20:08,104 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:20:08,105 - INFO - number of supporting files: 1
+2024-12-03 10:20:08,105 - INFO - supporting data file UUID: dc406285-bac1-4b99-afbf-06728b7d699b.
+2024-12-03 10:20:08,105 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz.
+2024-12-03 10:20:08,105 - INFO - assuming fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz is an FCIDUMP file.
+2024-12-03 10:20:08,110 - INFO - number of entries in Hamiltonian_features.csv:  83
+2024-12-03 10:20:08,110 - INFO - instance_data_object_uuid dc406285-bac1-4b99-afbf-06728b7d699b is already in the feature database.  Skipping it!
+2024-12-03 10:20:08,110 - INFO - task UUID: 6713517a-ab65-4381-aae1-0839dcd6c1a0...
+2024-12-03 10:20:08,110 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:20:08,111 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:20:08,111 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:20:08,112 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:20:08,113 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:20:08,113 - INFO - number of supporting files: 1
+2024-12-03 10:20:08,113 - INFO - supporting data file UUID: af9d6a83-7898-4c13-80eb-a83a533ebf2d.
+2024-12-03 10:20:08,113 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz.
+2024-12-03 10:20:08,114 - INFO - assuming fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz is an FCIDUMP file.
+2024-12-03 10:20:08,120 - INFO - number of entries in Hamiltonian_features.csv:  83
+2024-12-03 10:20:08,121 - INFO - did NOT find instance_data_object_uuid af9d6a83-7898-4c13-80eb-a83a533ebf2d in database.
+2024-12-03 10:20:08,121 - INFO - Processing instance_data_object_uuid af9d6a83-7898-4c13-80eb-a83a533ebf2d ...
+2024-12-03 10:20:08,121 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz...
+2024-12-03 10:20:08,166 - INFO - Connected (version 2.0, client 0)
+2024-12-03 10:20:08,694 - INFO - Authentication (publickey) successful!
+2024-12-03 10:20:08,714 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 10:20:08,832 - INFO - [chan 0] sftp session closed.
+2024-12-03 10:20:08,832 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 10:20:08,833 - INFO - decompressing file fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz...
+2024-12-03 10:20:08,900 - INFO - this script has been running for 0.30 hours.
+2024-12-03 10:20:08,900 - INFO - ===============================================
+2024-12-03 10:20:08,900 - INFO - calculating Hamiltonian features...
+2024-12-03 10:20:08,900 - INFO - reading data from fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d
+2024-12-03 10:20:09,376 - INFO - finished reading FCIDUMP data.
+2024-12-03 10:20:09,376 - INFO - data['NORB']: 36
+2024-12-03 10:20:09,376 - INFO - len(data['H1']): 36
+2024-12-03 10:20:09,376 - INFO - ao2mo.restore...
+2024-12-03 10:20:09,382 - INFO - done.
+2024-12-03 10:20:09,382 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 10:20:09,382 - INFO - done.
+2024-12-03 10:20:09,382 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 10:27:00,449 - INFO - done.
+2024-12-03 10:27:00,449 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 10:27:32,367 - INFO - done.
+2024-12-03 10:27:32,367 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 10:27:35,451 - INFO - done.
+2024-12-03 10:27:35,451 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 10:27:35,641 - INFO - done.
+2024-12-03 10:27:35,641 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 10:27:35,642 - INFO - done.
+2024-12-03 10:27:35,642 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 10:27:35,642 - INFO - done.
+2024-12-03 10:27:35,893 - INFO - Hamiltonian features calculation run time (seconds): 446.992111
+2024-12-03 10:27:35,893 - INFO - wrote df_eigs to file: df_eigs.af9d6a83-7898-4c13-80eb-a83a533ebf2d.bin
+2024-12-03 10:27:35,893 - INFO - deleting file fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.
+2024-12-03 10:27:35,895 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 10:27:35,900 - INFO - this script has been running for 0.43 hours.
+2024-12-03 10:27:35,900 - INFO - parsing ../problem_instances/problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json
+2024-12-03 10:27:35,900 - INFO - problem_instance UUID: 892e3341-7186-44c6-9a1a-20f270ddc8b8
+2024-12-03 10:27:35,900 - INFO - problem_instance short name: h_f_0
+2024-12-03 10:27:35,900 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:27:35,901 - INFO - task UUID: b59bd259-4941-4cec-bca5-e2795c35d8e0...
+2024-12-03 10:27:35,902 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:27:35,902 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:27:35,902 - INFO - number of supporting files: 2
+2024-12-03 10:27:35,902 - INFO - supporting data file UUID: b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.
+2024-12-03 10:27:35,903 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz.
+2024-12-03 10:27:35,903 - INFO - assuming fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz is an FCIDUMP file.
+2024-12-03 10:27:35,908 - INFO - number of entries in Hamiltonian_features.csv:  84
+2024-12-03 10:27:35,908 - INFO - instance_data_object_uuid b93a2eeb-79c3-4f98-8919-f5e0aaedcea7 is already in the feature database.  Skipping it!
+2024-12-03 10:27:35,908 - INFO - supporting data file UUID: 3bb657ac-2131-4ee7-9859-9e4ff876245a.
+2024-12-03 10:27:35,908 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk.
+2024-12-03 10:27:35,909 - INFO - assuming h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:27:35,909 - INFO - task UUID: 9e3c577f-a25d-42f5-a809-61dfb63a52de...
+2024-12-03 10:27:35,910 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:27:35,910 - INFO - number of orbitals:  85
+2024-12-03 10:27:35,910 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:27:35,910 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:27:35,911 - INFO - moving on ...
+2024-12-03 10:27:35,911 - INFO - task UUID: daa86ad6-bda9-4d47-a50d-4ec34801bd82...
+2024-12-03 10:27:35,912 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:27:35,912 - INFO - number of orbitals:  44
+2024-12-03 10:27:35,912 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:27:35,912 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:27:35,912 - INFO - moving on ...
+2024-12-03 10:27:35,912 - INFO - parsing ../problem_instances/problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
+2024-12-03 10:27:35,913 - INFO - problem_instance UUID: 8a3787cc-d3d0-42a8-d9a9-7de2aed45208
+2024-12-03 10:27:35,913 - INFO - problem_instance short name: mo_n2_pincer
+2024-12-03 10:27:35,913 - INFO - contains 16 associated tasks (Hamiltonians).
+2024-12-03 10:27:35,913 - INFO - task UUID: aaae8d93-cb88-41ee-8f11-c70cc9b0d7fb...
+2024-12-03 10:27:35,913 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:27:35,914 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:27:35,914 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:27:35,915 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:27:35,916 - INFO - number of orbitals:  55
+2024-12-03 10:27:35,916 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:27:35,916 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:27:35,916 - INFO - moving on ...
+2024-12-03 10:27:35,916 - INFO - task UUID: 5547bb48-fac6-4426-91ad-c4853ce421aa...
+2024-12-03 10:27:35,916 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:27:35,916 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:27:35,917 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:27:35,918 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:27:35,918 - INFO - number of orbitals:  70
+2024-12-03 10:27:35,918 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:27:35,919 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:27:35,919 - INFO - moving on ...
+2024-12-03 10:27:35,919 - INFO - task UUID: db75bf65-181b-40c2-b978-26453437c2b0...
+2024-12-03 10:27:35,919 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:27:35,919 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:27:35,919 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:27:35,920 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:27:35,921 - INFO - number of orbitals:  55
+2024-12-03 10:27:35,921 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:27:35,921 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:27:35,921 - INFO - moving on ...
+2024-12-03 10:27:35,922 - INFO - task UUID: ab482d50-9a85-48d9-aa17-83dcbb38614b...
+2024-12-03 10:27:35,922 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:27:35,922 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:27:35,922 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:27:35,923 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:27:35,924 - INFO - number of orbitals:  69
+2024-12-03 10:27:35,924 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:27:35,924 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:27:35,924 - INFO - moving on ...
+2024-12-03 10:27:35,924 - INFO - task UUID: b628f4be-582f-4f23-96eb-c8b9e0005e4a...
+2024-12-03 10:27:35,924 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:27:35,925 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:27:35,925 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:27:35,926 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:27:35,926 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:27:35,927 - INFO - number of supporting files: 1
+2024-12-03 10:27:35,927 - INFO - supporting data file UUID: 3527a125-6e74-4df9-a9ac-ebba7d8b84ff.
+2024-12-03 10:27:35,927 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz.
+2024-12-03 10:27:35,927 - INFO - assuming fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz is an FCIDUMP file.
+2024-12-03 10:27:35,932 - INFO - number of entries in Hamiltonian_features.csv:  84
+2024-12-03 10:27:35,932 - INFO - instance_data_object_uuid 3527a125-6e74-4df9-a9ac-ebba7d8b84ff is already in the feature database.  Skipping it!
+2024-12-03 10:27:35,932 - INFO - task UUID: c436c481-00d1-49ec-8d0e-0a5e83a8df19...
+2024-12-03 10:27:35,933 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:27:35,933 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:27:35,933 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:27:35,934 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:27:35,935 - INFO - number of orbitals:  45
+2024-12-03 10:27:35,935 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:27:35,935 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:27:35,935 - INFO - moving on ...
+2024-12-03 10:27:35,936 - INFO - task UUID: 349e9cbe-d675-411f-b6b8-be846c27902c...
+2024-12-03 10:27:35,936 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:27:35,936 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:27:35,936 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:27:35,938 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:27:35,939 - INFO - number of orbitals:  55
+2024-12-03 10:27:35,939 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:27:35,939 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:27:35,939 - INFO - moving on ...
+2024-12-03 10:27:35,939 - INFO - task UUID: 3eccbccf-e84a-44b9-b775-cef772cd84f0...
+2024-12-03 10:27:35,939 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:27:35,940 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:27:35,940 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:27:35,941 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:27:35,941 - INFO - number of orbitals:  69
+2024-12-03 10:27:35,941 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:27:35,941 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:27:35,942 - INFO - moving on ...
+2024-12-03 10:27:35,942 - INFO - task UUID: 4c240146-6b8b-4fa5-88e4-41cbd39c8ac3...
+2024-12-03 10:27:35,942 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:27:35,942 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:27:35,942 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:27:35,943 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:27:35,943 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:27:35,943 - INFO - number of supporting files: 1
+2024-12-03 10:27:35,943 - INFO - supporting data file UUID: b96f67e6-fafe-4ccd-ac6f-67afb52f3835.
+2024-12-03 10:27:35,943 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz.
+2024-12-03 10:27:35,943 - INFO - assuming fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz is an FCIDUMP file.
+2024-12-03 10:27:35,948 - INFO - number of entries in Hamiltonian_features.csv:  84
+2024-12-03 10:27:35,948 - INFO - instance_data_object_uuid b96f67e6-fafe-4ccd-ac6f-67afb52f3835 is already in the feature database.  Skipping it!
+2024-12-03 10:27:35,948 - INFO - task UUID: c582e543-075c-4fa1-b189-5e7455286d82...
+2024-12-03 10:27:35,948 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:27:35,948 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:27:35,948 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:27:35,949 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:27:35,950 - INFO - number of orbitals:  45
+2024-12-03 10:27:35,950 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:27:35,950 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:27:35,950 - INFO - moving on ...
+2024-12-03 10:27:35,951 - INFO - task UUID: 3fa3940d-8a68-44ae-9223-7346404651e6...
+2024-12-03 10:27:35,951 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:27:35,951 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:27:35,951 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:27:35,952 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:27:35,953 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:27:35,953 - INFO - number of supporting files: 1
+2024-12-03 10:27:35,953 - INFO - supporting data file UUID: bed1771c-394c-44e6-93e3-ca41732326d2.
+2024-12-03 10:27:35,953 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz.
+2024-12-03 10:27:35,953 - INFO - assuming fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz is an FCIDUMP file.
+2024-12-03 10:27:35,959 - INFO - number of entries in Hamiltonian_features.csv:  84
+2024-12-03 10:27:35,959 - INFO - instance_data_object_uuid bed1771c-394c-44e6-93e3-ca41732326d2 is already in the feature database.  Skipping it!
+2024-12-03 10:27:35,959 - INFO - task UUID: eadd62e9-ee3d-4193-94de-7735a529edce...
+2024-12-03 10:27:35,960 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:27:35,960 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:27:35,960 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:27:35,961 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:27:35,962 - INFO - number of orbitals:  45
+2024-12-03 10:27:35,962 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:27:35,962 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:27:35,962 - INFO - moving on ...
+2024-12-03 10:27:35,962 - INFO - task UUID: b900c4a3-fe87-4df7-96b7-2767ccdc1d56...
+2024-12-03 10:27:35,962 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:27:35,962 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:27:35,962 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:27:35,964 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:27:35,965 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:27:35,965 - INFO - number of supporting files: 1
+2024-12-03 10:27:35,965 - INFO - supporting data file UUID: e03635b0-a537-4a58-9f3e-c7114715e47d.
+2024-12-03 10:27:35,965 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz.
+2024-12-03 10:27:35,965 - INFO - assuming fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz is an FCIDUMP file.
+2024-12-03 10:27:35,971 - INFO - number of entries in Hamiltonian_features.csv:  84
+2024-12-03 10:27:35,971 - INFO - instance_data_object_uuid e03635b0-a537-4a58-9f3e-c7114715e47d is already in the feature database.  Skipping it!
+2024-12-03 10:27:35,972 - INFO - task UUID: 7fc4c1d7-3469-40a3-9cd8-4354b6acf01d...
+2024-12-03 10:27:35,972 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:27:35,972 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:27:35,972 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:27:35,973 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:27:35,974 - INFO - number of orbitals:  45
+2024-12-03 10:27:35,974 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:27:35,974 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:27:35,974 - INFO - moving on ...
+2024-12-03 10:27:35,974 - INFO - task UUID: 09b81c3d-aee1-4bc3-98ce-a72da477b108...
+2024-12-03 10:27:35,974 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:27:35,974 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:27:35,974 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:27:35,976 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:27:35,977 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:27:35,977 - INFO - number of supporting files: 1
+2024-12-03 10:27:35,977 - INFO - supporting data file UUID: e701d53e-63fe-47f1-b727-39457c9207e6.
+2024-12-03 10:27:35,977 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz.
+2024-12-03 10:27:35,977 - INFO - assuming fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz is an FCIDUMP file.
+2024-12-03 10:27:35,983 - INFO - number of entries in Hamiltonian_features.csv:  84
+2024-12-03 10:27:35,983 - INFO - instance_data_object_uuid e701d53e-63fe-47f1-b727-39457c9207e6 is already in the feature database.  Skipping it!
+2024-12-03 10:27:35,983 - INFO - task UUID: 87d59f7c-e397-42dc-aa6e-00200d8697aa...
+2024-12-03 10:27:35,983 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:27:35,984 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:27:35,984 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:27:35,985 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:27:35,986 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:27:35,986 - INFO - number of supporting files: 1
+2024-12-03 10:27:35,986 - INFO - supporting data file UUID: 21abd0b3-b2cb-4a8a-812e-a8706542f429.
+2024-12-03 10:27:35,986 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz.
+2024-12-03 10:27:35,986 - INFO - assuming fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz is an FCIDUMP file.
+2024-12-03 10:27:35,992 - INFO - number of entries in Hamiltonian_features.csv:  84
+2024-12-03 10:27:35,992 - INFO - did NOT find instance_data_object_uuid 21abd0b3-b2cb-4a8a-812e-a8706542f429 in database.
+2024-12-03 10:27:35,992 - INFO - Processing instance_data_object_uuid 21abd0b3-b2cb-4a8a-812e-a8706542f429 ...
+2024-12-03 10:27:35,992 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz...
+2024-12-03 10:27:36,038 - INFO - Connected (version 2.0, client 0)
+2024-12-03 10:27:36,693 - INFO - Authentication (publickey) successful!
+2024-12-03 10:27:36,712 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 10:27:36,841 - INFO - [chan 0] sftp session closed.
+2024-12-03 10:27:36,841 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 10:27:36,841 - INFO - decompressing file fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz...
+2024-12-03 10:27:36,941 - INFO - this script has been running for 0.43 hours.
+2024-12-03 10:27:36,941 - INFO - ===============================================
+2024-12-03 10:27:36,941 - INFO - calculating Hamiltonian features...
+2024-12-03 10:27:36,941 - INFO - reading data from fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429
+2024-12-03 10:27:37,602 - INFO - finished reading FCIDUMP data.
+2024-12-03 10:27:37,602 - INFO - data['NORB']: 39
+2024-12-03 10:27:37,602 - INFO - len(data['H1']): 39
+2024-12-03 10:27:37,602 - INFO - ao2mo.restore...
+2024-12-03 10:27:37,610 - INFO - done.
+2024-12-03 10:27:37,610 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 10:27:37,610 - INFO - done.
+2024-12-03 10:27:37,610 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 10:36:59,530 - INFO - done.
+2024-12-03 10:36:59,530 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 10:37:44,855 - INFO - done.
+2024-12-03 10:37:44,855 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 10:37:49,352 - INFO - done.
+2024-12-03 10:37:49,352 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 10:37:49,658 - INFO - done.
+2024-12-03 10:37:49,659 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 10:37:49,659 - INFO - done.
+2024-12-03 10:37:49,659 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 10:37:49,659 - INFO - done.
+2024-12-03 10:37:50,015 - INFO - Hamiltonian features calculation run time (seconds): 613.073991
+2024-12-03 10:37:50,016 - INFO - wrote df_eigs to file: df_eigs.21abd0b3-b2cb-4a8a-812e-a8706542f429.bin
+2024-12-03 10:37:50,016 - INFO - deleting file fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.
+2024-12-03 10:37:50,018 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 10:37:50,024 - INFO - this script has been running for 0.60 hours.
+2024-12-03 10:37:50,024 - INFO - parsing ../problem_instances/problem_instance.benzene.f377cc27-366a-45af-b45a-c8478e4b6199.json
+2024-12-03 10:37:50,025 - INFO - problem_instance UUID: f377cc27-366a-45af-b45a-c8478e4b6199
+2024-12-03 10:37:50,025 - INFO - problem_instance short name: benzene
+2024-12-03 10:37:50,025 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:37:50,025 - INFO - task UUID: b86457a4-abf4-43c9-9c08-2397e95b7c0f...
+2024-12-03 10:37:50,025 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:37:50,025 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:37:50,025 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:37:50,027 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:37:50,028 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:37:50,028 - INFO - number of supporting files: 1
+2024-12-03 10:37:50,028 - INFO - supporting data file UUID: 4c655f65-1899-469c-975a-a3caec750697.
+2024-12-03 10:37:50,028 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz.
+2024-12-03 10:37:50,028 - INFO - assuming FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz is an FCIDUMP file.
+2024-12-03 10:37:50,034 - INFO - number of entries in Hamiltonian_features.csv:  85
+2024-12-03 10:37:50,034 - INFO - instance_data_object_uuid 4c655f65-1899-469c-975a-a3caec750697 is already in the feature database.  Skipping it!
+2024-12-03 10:37:50,034 - INFO - task UUID: 7148b36a-0571-4a41-9239-19a97339f68a...
+2024-12-03 10:37:50,034 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:37:50,035 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:37:50,035 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:37:50,036 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:37:50,037 - INFO - number of orbitals:  108
+2024-12-03 10:37:50,037 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:37:50,037 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:37:50,037 - INFO - moving on ...
+2024-12-03 10:37:50,037 - INFO - parsing ../problem_instances/problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json
+2024-12-03 10:37:50,038 - INFO - problem_instance UUID: bc202949-d76c-4962-b937-5c12b298b8b4
+2024-12-03 10:37:50,038 - INFO - problem_instance short name: Mn_0
+2024-12-03 10:37:50,038 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:37:50,038 - INFO - task UUID: 289f5dfe-e6d5-48a3-a6ae-25088321d3c6...
+2024-12-03 10:37:50,040 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:37:50,040 - INFO - number of orbitals:  54
+2024-12-03 10:37:50,041 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:37:50,041 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:37:50,041 - INFO - moving on ...
+2024-12-03 10:37:50,041 - INFO - task UUID: 24f12fad-130e-44fc-8b07-bc26c5a3d878...
+2024-12-03 10:37:50,042 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:37:50,043 - INFO - number of orbitals:  88
+2024-12-03 10:37:50,043 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:37:50,043 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:37:50,043 - INFO - moving on ...
+2024-12-03 10:37:50,043 - INFO - parsing ../problem_instances/problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json
+2024-12-03 10:37:50,044 - INFO - problem_instance UUID: 1448d27d-bfa9-470f-a6c8-864a295b66f4
+2024-12-03 10:37:50,044 - INFO - problem_instance short name: Cu_0
+2024-12-03 10:37:50,044 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:37:50,044 - INFO - task UUID: 7f0518e8-e2c8-4912-8268-4de4cd504084...
+2024-12-03 10:37:50,046 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:37:50,046 - INFO - number of orbitals:  54
+2024-12-03 10:37:50,046 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:37:50,046 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:37:50,046 - INFO - moving on ...
+2024-12-03 10:37:50,046 - INFO - task UUID: 0f5171c4-cf55-4a82-99a2-c72edebce9c9...
+2024-12-03 10:37:50,048 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:37:50,048 - INFO - number of orbitals:  88
+2024-12-03 10:37:50,048 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:37:50,048 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:37:50,048 - INFO - moving on ...
+2024-12-03 10:37:50,049 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
+2024-12-03 10:37:50,049 - INFO - problem_instance UUID: 00043d56-ed63-4266-907c-99c95c51b9db
+2024-12-03 10:37:50,049 - INFO - problem_instance short name: planted_solution_0002
+2024-12-03 10:37:50,049 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:37:50,049 - INFO - task UUID: 0deae366-42de-4081-914d-db85c6b47168...
+2024-12-03 10:37:50,051 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:37:50,051 - INFO - number of orbitals:  69
+2024-12-03 10:37:50,051 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:37:50,051 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:37:50,052 - INFO - moving on ...
+2024-12-03 10:37:50,052 - INFO - parsing ../problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json
+2024-12-03 10:37:50,052 - INFO - problem_instance UUID: 19cada59-64cc-466c-8809-782a4f574dcc
+2024-12-03 10:37:50,052 - INFO - problem_instance short name: be_0
+2024-12-03 10:37:50,052 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:37:50,052 - INFO - task UUID: 3fb92ecd-bcbc-43dd-9f29-aa56ea646b75...
+2024-12-03 10:37:50,054 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:37:50,054 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:37:50,054 - INFO - number of supporting files: 2
+2024-12-03 10:37:50,054 - INFO - supporting data file UUID: cc2b3628-dc13-4a95-8765-37211a995068.
+2024-12-03 10:37:50,054 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz.
+2024-12-03 10:37:50,055 - INFO - assuming fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz is an FCIDUMP file.
+2024-12-03 10:37:50,059 - INFO - number of entries in Hamiltonian_features.csv:  85
+2024-12-03 10:37:50,060 - INFO - instance_data_object_uuid cc2b3628-dc13-4a95-8765-37211a995068 is already in the feature database.  Skipping it!
+2024-12-03 10:37:50,060 - INFO - supporting data file UUID: 79b642b0-4c36-4be3-813f-815ff5d4b99b.
+2024-12-03 10:37:50,060 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk.
+2024-12-03 10:37:50,060 - INFO - assuming be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:37:50,061 - INFO - task UUID: afdc2f74-eb52-41ae-b72a-30e5a4c07013...
+2024-12-03 10:37:50,062 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:37:50,062 - INFO - number of orbitals:  55
+2024-12-03 10:37:50,062 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:37:50,062 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:37:50,063 - INFO - moving on ...
+2024-12-03 10:37:50,063 - INFO - task UUID: 543e2ed4-a12d-495b-a246-1e4d905ad4a3...
+2024-12-03 10:37:50,064 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:37:50,064 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:37:50,064 - INFO - number of supporting files: 2
+2024-12-03 10:37:50,065 - INFO - supporting data file UUID: fdc83bd0-c9bd-47da-abee-99b743b36494.
+2024-12-03 10:37:50,065 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz.
+2024-12-03 10:37:50,065 - INFO - assuming fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz is an FCIDUMP file.
+2024-12-03 10:37:50,070 - INFO - number of entries in Hamiltonian_features.csv:  85
+2024-12-03 10:37:50,070 - INFO - instance_data_object_uuid fdc83bd0-c9bd-47da-abee-99b743b36494 is already in the feature database.  Skipping it!
+2024-12-03 10:37:50,070 - INFO - supporting data file UUID: fedfefb8-56ab-4bf5-8607-fe3950fd5962.
+2024-12-03 10:37:50,070 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk.
+2024-12-03 10:37:50,070 - INFO - assuming be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:37:50,071 - INFO - parsing ../problem_instances/problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json
+2024-12-03 10:37:50,071 - INFO - problem_instance UUID: d5c7ab73-dfc1-499e-9027-601476004107
+2024-12-03 10:37:50,071 - INFO - problem_instance short name: Cu_1
+2024-12-03 10:37:50,071 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:37:50,071 - INFO - task UUID: 5f5fee92-5821-4d38-a54a-d204660f205f...
+2024-12-03 10:37:50,073 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:37:50,073 - INFO - number of orbitals:  54
+2024-12-03 10:37:50,073 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:37:50,073 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:37:50,074 - INFO - moving on ...
+2024-12-03 10:37:50,074 - INFO - task UUID: 1c7f5399-8982-4daf-81a5-7cef4e4588cc...
+2024-12-03 10:37:50,075 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:37:50,075 - INFO - number of orbitals:  88
+2024-12-03 10:37:50,075 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:37:50,075 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:37:50,076 - INFO - moving on ...
+2024-12-03 10:37:50,076 - INFO - parsing ../problem_instances/problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json
+2024-12-03 10:37:50,076 - INFO - problem_instance UUID: 33c9a058-7a67-454c-856c-2519ba55b44d
+2024-12-03 10:37:50,076 - INFO - problem_instance short name: Fe_1
+2024-12-03 10:37:50,076 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:37:50,076 - INFO - task UUID: a7e26b10-bd6b-457c-978e-9050f6529007...
+2024-12-03 10:37:50,077 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:37:50,078 - INFO - number of orbitals:  54
+2024-12-03 10:37:50,078 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:37:50,078 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:37:50,078 - INFO - moving on ...
+2024-12-03 10:37:50,078 - INFO - task UUID: 6ab8d16c-b8f3-4780-b278-dad81646ca8c...
+2024-12-03 10:37:50,080 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:37:50,080 - INFO - number of orbitals:  88
+2024-12-03 10:37:50,081 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:37:50,081 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:37:50,081 - INFO - moving on ...
+2024-12-03 10:37:50,081 - INFO - parsing ../problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json
+2024-12-03 10:37:50,081 - INFO - problem_instance UUID: 0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57
+2024-12-03 10:37:50,081 - INFO - problem_instance short name: p_h3_0
+2024-12-03 10:37:50,082 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:37:50,082 - INFO - task UUID: af399f2b-a4f8-4fec-aca2-7c126ed989a5...
+2024-12-03 10:37:50,083 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:37:50,083 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:37:50,083 - INFO - number of supporting files: 2
+2024-12-03 10:37:50,084 - INFO - supporting data file UUID: 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.
+2024-12-03 10:37:50,084 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz.
+2024-12-03 10:37:50,084 - INFO - assuming fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz is an FCIDUMP file.
+2024-12-03 10:37:50,089 - INFO - number of entries in Hamiltonian_features.csv:  85
+2024-12-03 10:37:50,089 - INFO - instance_data_object_uuid 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1 is already in the feature database.  Skipping it!
+2024-12-03 10:37:50,089 - INFO - supporting data file UUID: e7dafb07-2975-4414-9924-2f8037778aee.
+2024-12-03 10:37:50,089 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk.
+2024-12-03 10:37:50,089 - INFO - assuming p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:37:50,089 - INFO - task UUID: 819ff18a-5aad-46df-83ef-bd209e44936b...
+2024-12-03 10:37:50,090 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:37:50,090 - INFO - number of orbitals:  76
+2024-12-03 10:37:50,091 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:37:50,091 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:37:50,091 - INFO - moving on ...
+2024-12-03 10:37:50,091 - INFO - parsing ../problem_instances/problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json
+2024-12-03 10:37:50,091 - INFO - problem_instance UUID: 2140edd4-8eb3-4270-b753-278334998e3d
+2024-12-03 10:37:50,091 - INFO - problem_instance short name: CrO_0
+2024-12-03 10:37:50,091 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:37:50,091 - INFO - task UUID: e0101b06-dfd6-4caa-8580-a9815b225204...
+2024-12-03 10:37:50,092 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:37:50,092 - INFO - number of orbitals:  76
+2024-12-03 10:37:50,092 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:37:50,092 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:37:50,092 - INFO - moving on ...
+2024-12-03 10:37:50,092 - INFO - parsing ../problem_instances/problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json
+2024-12-03 10:37:50,092 - INFO - problem_instance UUID: 13c7144d-047e-4431-8d02-0b1d14c0526b
+2024-12-03 10:37:50,092 - INFO - problem_instance short name: si_h4_0
+2024-12-03 10:37:50,092 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:37:50,092 - INFO - task UUID: 2eaee11d-c1a0-4d2b-b29b-a38e658572f2...
+2024-12-03 10:37:50,093 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:37:50,094 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:37:50,094 - INFO - number of supporting files: 2
+2024-12-03 10:37:50,094 - INFO - supporting data file UUID: c37edb04-5163-4d5c-a54e-df5887f0d82e.
+2024-12-03 10:37:50,094 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz.
+2024-12-03 10:37:50,094 - INFO - assuming fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz is an FCIDUMP file.
+2024-12-03 10:37:50,098 - INFO - number of entries in Hamiltonian_features.csv:  85
+2024-12-03 10:37:50,099 - INFO - instance_data_object_uuid c37edb04-5163-4d5c-a54e-df5887f0d82e is already in the feature database.  Skipping it!
+2024-12-03 10:37:50,099 - INFO - supporting data file UUID: de9aba1e-5c4d-4372-8895-d1495c7af8fa.
+2024-12-03 10:37:50,099 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk.
+2024-12-03 10:37:50,099 - INFO - assuming si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:37:50,099 - INFO - task UUID: 6ca72d49-425b-43f3-96e7-4067bacd0596...
+2024-12-03 10:37:50,100 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:37:50,100 - INFO - number of orbitals:  90
+2024-12-03 10:37:50,100 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:37:50,100 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:37:50,100 - INFO - moving on ...
+2024-12-03 10:37:50,100 - INFO - parsing ../problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json
+2024-12-03 10:37:50,101 - INFO - problem_instance UUID: 7ca1486c-06a5-47c1-b8ab-eab491ffc68b
+2024-12-03 10:37:50,101 - INFO - problem_instance short name: c_h2_singlet_0
+2024-12-03 10:37:50,101 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:37:50,101 - INFO - task UUID: 5f0ac7ac-1dcc-46a6-bfa0-6e76c73a0bdd...
+2024-12-03 10:37:50,102 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:37:50,102 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:37:50,102 - INFO - number of supporting files: 2
+2024-12-03 10:37:50,102 - INFO - supporting data file UUID: 290cfb48-dbdd-4915-bbaf-b0bc69fa070c.
+2024-12-03 10:37:50,102 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz.
+2024-12-03 10:37:50,102 - INFO - assuming fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz is an FCIDUMP file.
+2024-12-03 10:37:50,107 - INFO - number of entries in Hamiltonian_features.csv:  85
+2024-12-03 10:37:50,107 - INFO - instance_data_object_uuid 290cfb48-dbdd-4915-bbaf-b0bc69fa070c is already in the feature database.  Skipping it!
+2024-12-03 10:37:50,107 - INFO - supporting data file UUID: c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.
+2024-12-03 10:37:50,107 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk.
+2024-12-03 10:37:50,107 - INFO - assuming c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:37:50,107 - INFO - task UUID: 6a16e45d-545d-4827-9617-3c83fb323a97...
+2024-12-03 10:37:50,108 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:37:50,109 - INFO - number of orbitals:  115
+2024-12-03 10:37:50,109 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:37:50,109 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:37:50,109 - INFO - moving on ...
+2024-12-03 10:37:50,109 - INFO - task UUID: 8fa0ddcf-9b98-4144-8250-522f38c28b02...
+2024-12-03 10:37:50,110 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:37:50,110 - INFO - number of orbitals:  58
+2024-12-03 10:37:50,110 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:37:50,110 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:37:50,110 - INFO - moving on ...
+2024-12-03 10:37:50,110 - INFO - parsing ../problem_instances/problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json
+2024-12-03 10:37:50,111 - INFO - problem_instance UUID: 0c1dfb55-f021-409a-80b1-79c8c2908095
+2024-12-03 10:37:50,111 - INFO - problem_instance short name: si2_h6_0
+2024-12-03 10:37:50,111 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:37:50,111 - INFO - task UUID: 109f95c5-8561-458c-8f41-72be596b87e6...
+2024-12-03 10:37:50,112 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:37:50,112 - INFO - number of orbitals:  66
+2024-12-03 10:37:50,112 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:37:50,112 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:37:50,112 - INFO - moving on ...
+2024-12-03 10:37:50,112 - INFO - parsing ../problem_instances/problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json
+2024-12-03 10:37:50,113 - INFO - problem_instance UUID: ea2e13c5-6d80-466e-bd6b-6289e10ed82b
+2024-12-03 10:37:50,113 - INFO - problem_instance short name: h_o_cl_0
+2024-12-03 10:37:50,113 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:37:50,113 - INFO - task UUID: bd44e482-057d-42c3-a052-cbd952fa8025...
+2024-12-03 10:37:50,114 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:37:50,114 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:37:50,114 - INFO - number of supporting files: 2
+2024-12-03 10:37:50,114 - INFO - supporting data file UUID: 95dec49b-7d4e-4889-9e31-97e21db7b329.
+2024-12-03 10:37:50,114 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz.
+2024-12-03 10:37:50,114 - INFO - assuming fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz is an FCIDUMP file.
+2024-12-03 10:37:50,119 - INFO - number of entries in Hamiltonian_features.csv:  85
+2024-12-03 10:37:50,119 - INFO - did NOT find instance_data_object_uuid 95dec49b-7d4e-4889-9e31-97e21db7b329 in database.
+2024-12-03 10:37:50,119 - INFO - Processing instance_data_object_uuid 95dec49b-7d4e-4889-9e31-97e21db7b329 ...
+2024-12-03 10:37:50,119 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz...
+2024-12-03 10:37:50,165 - INFO - Connected (version 2.0, client 0)
+2024-12-03 10:37:50,710 - INFO - Authentication (publickey) successful!
+2024-12-03 10:37:50,731 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 10:37:51,417 - INFO - [chan 0] sftp session closed.
+2024-12-03 10:37:51,417 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 10:37:51,417 - INFO - decompressing file fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz...
+2024-12-03 10:37:51,517 - INFO - this script has been running for 0.60 hours.
+2024-12-03 10:37:51,517 - INFO - ===============================================
+2024-12-03 10:37:51,517 - INFO - calculating Hamiltonian features...
+2024-12-03 10:37:51,517 - INFO - reading data from fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329
+2024-12-03 10:37:52,412 - INFO - finished reading FCIDUMP data.
+2024-12-03 10:37:52,412 - INFO - data['NORB']: 37
+2024-12-03 10:37:52,412 - INFO - len(data['H1']): 37
+2024-12-03 10:37:52,412 - INFO - ao2mo.restore...
+2024-12-03 10:37:52,414 - INFO - done.
+2024-12-03 10:37:52,415 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 10:37:52,415 - INFO - done.
+2024-12-03 10:37:52,415 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 10:43:06,750 - INFO - done.
+2024-12-03 10:43:06,750 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 10:43:26,269 - INFO - done.
+2024-12-03 10:43:26,269 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 10:43:27,668 - INFO - done.
+2024-12-03 10:43:27,668 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 10:43:27,920 - INFO - done.
+2024-12-03 10:43:27,920 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 10:43:27,921 - INFO - done.
+2024-12-03 10:43:27,921 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 10:43:27,921 - INFO - done.
+2024-12-03 10:43:28,089 - INFO - Hamiltonian features calculation run time (seconds): 336.571912
+2024-12-03 10:43:28,090 - INFO - wrote df_eigs to file: df_eigs.95dec49b-7d4e-4889-9e31-97e21db7b329.bin
+2024-12-03 10:43:28,090 - INFO - deleting file fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.
+2024-12-03 10:43:28,092 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 10:43:28,096 - INFO - this script has been running for 0.69 hours.
+2024-12-03 10:43:28,096 - INFO - supporting data file UUID: aa593c42-1dff-4302-b3f6-85eb6945f108.
+2024-12-03 10:43:28,096 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk.
+2024-12-03 10:43:28,096 - INFO - assuming h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:43:28,097 - INFO - task UUID: fea4b4a2-64a1-45c3-a760-83aec702bdca...
+2024-12-03 10:43:28,098 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:43:28,098 - INFO - number of orbitals:  78
+2024-12-03 10:43:28,098 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:43:28,099 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:43:28,099 - INFO - moving on ...
+2024-12-03 10:43:28,099 - INFO - parsing ../problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json
+2024-12-03 10:43:28,099 - INFO - problem_instance UUID: 674b572a-3d6d-4418-8cc2-4755d90367ee
+2024-12-03 10:43:28,099 - INFO - problem_instance short name: h3_c_s_h_0
+2024-12-03 10:43:28,099 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:43:28,099 - INFO - task UUID: ff159145-fd97-486b-bf16-fc766b362ea3...
+2024-12-03 10:43:28,101 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:43:28,101 - INFO - number of orbitals:  52
+2024-12-03 10:43:28,101 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:43:28,101 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:43:28,101 - INFO - moving on ...
+2024-12-03 10:43:28,101 - INFO - parsing ../problem_instances/problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json
+2024-12-03 10:43:28,102 - INFO - problem_instance UUID: e48e7467-1fcd-478b-a599-f4ce881c57b9
+2024-12-03 10:43:28,102 - INFO - problem_instance short name: li_f_0
+2024-12-03 10:43:28,102 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:43:28,102 - INFO - task UUID: 80043b93-039c-4d5a-abcb-84b8f25f7abb...
+2024-12-03 10:43:28,103 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:43:28,104 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:43:28,104 - INFO - number of supporting files: 2
+2024-12-03 10:43:28,104 - INFO - supporting data file UUID: 19cf5a4d-e90f-4ab1-a062-b20089724a63.
+2024-12-03 10:43:28,104 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz.
+2024-12-03 10:43:28,104 - INFO - assuming fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz is an FCIDUMP file.
+2024-12-03 10:43:28,109 - INFO - number of entries in Hamiltonian_features.csv:  86
+2024-12-03 10:43:28,109 - INFO - instance_data_object_uuid 19cf5a4d-e90f-4ab1-a062-b20089724a63 is already in the feature database.  Skipping it!
+2024-12-03 10:43:28,109 - INFO - supporting data file UUID: e04452b6-2617-4dd7-a493-1d3e5e02639a.
+2024-12-03 10:43:28,109 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk.
+2024-12-03 10:43:28,109 - INFO - assuming li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:43:28,110 - INFO - task UUID: 0485949f-722c-49ee-a748-eec54801f021...
+2024-12-03 10:43:28,111 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:43:28,111 - INFO - number of orbitals:  110
+2024-12-03 10:43:28,111 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:43:28,111 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:43:28,111 - INFO - moving on ...
+2024-12-03 10:43:28,112 - INFO - task UUID: b80345ff-5df9-4fb3-86ab-0a25188b296d...
+2024-12-03 10:43:28,113 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:43:28,113 - INFO - number of orbitals:  60
+2024-12-03 10:43:28,113 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:43:28,113 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:43:28,113 - INFO - moving on ...
+2024-12-03 10:43:28,114 - INFO - parsing ../problem_instances/problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json
+2024-12-03 10:43:28,114 - INFO - problem_instance UUID: 2e61ba35-b6b0-42b5-b3e8-d25bd83145ba
+2024-12-03 10:43:28,114 - INFO - problem_instance short name: p2_0
+2024-12-03 10:43:28,114 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:43:28,114 - INFO - task UUID: 084acde0-d1c7-4721-aa45-acb4832e0998...
+2024-12-03 10:43:28,115 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:43:28,116 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:43:28,116 - INFO - number of supporting files: 2
+2024-12-03 10:43:28,116 - INFO - supporting data file UUID: 7702bafa-2620-4d12-8ec6-e8c6246d385a.
+2024-12-03 10:43:28,116 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz.
+2024-12-03 10:43:28,116 - INFO - assuming fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz is an FCIDUMP file.
+2024-12-03 10:43:28,121 - INFO - number of entries in Hamiltonian_features.csv:  86
+2024-12-03 10:43:28,121 - INFO - instance_data_object_uuid 7702bafa-2620-4d12-8ec6-e8c6246d385a is already in the feature database.  Skipping it!
+2024-12-03 10:43:28,121 - INFO - supporting data file UUID: f08ade09-d3e1-469c-8d7f-3a6b8734e06e.
+2024-12-03 10:43:28,122 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk.
+2024-12-03 10:43:28,122 - INFO - assuming p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:43:28,122 - INFO - task UUID: e61df0de-0a97-4204-9fb9-3995c30d7999...
+2024-12-03 10:43:28,123 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:43:28,123 - INFO - number of orbitals:  118
+2024-12-03 10:43:28,124 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:43:28,124 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:43:28,124 - INFO - moving on ...
+2024-12-03 10:43:28,124 - INFO - task UUID: 23a06c81-be81-4f88-98ab-9e7030c909ef...
+2024-12-03 10:43:28,125 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:43:28,125 - INFO - number of orbitals:  68
+2024-12-03 10:43:28,126 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:43:28,126 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:43:28,126 - INFO - moving on ...
+2024-12-03 10:43:28,126 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
+2024-12-03 10:43:28,126 - INFO - problem_instance UUID: a37c86c0-1937-4f05-83ab-08a5fd104b7e
+2024-12-03 10:43:28,126 - INFO - problem_instance short name: planted_solution_0003
+2024-12-03 10:43:28,126 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:43:28,127 - INFO - task UUID: 472bbfb1-c081-4df6-b966-32ce1194ab8c...
+2024-12-03 10:43:28,128 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:43:28,128 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:43:28,128 - INFO - number of supporting files: 1
+2024-12-03 10:43:28,128 - INFO - supporting data file UUID: efddd28a-383d-4929-9335-22e54ba2ffbe.
+2024-12-03 10:43:28,128 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz.
+2024-12-03 10:43:28,129 - INFO - assuming fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz is an FCIDUMP file.
+2024-12-03 10:43:28,133 - INFO - number of entries in Hamiltonian_features.csv:  86
+2024-12-03 10:43:28,134 - INFO - instance_data_object_uuid efddd28a-383d-4929-9335-22e54ba2ffbe is already in the feature database.  Skipping it!
+2024-12-03 10:43:28,134 - INFO - parsing ../problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json
+2024-12-03 10:43:28,134 - INFO - problem_instance UUID: 3f141f05-532b-478d-b38a-2ae07baadc88
+2024-12-03 10:43:28,134 - INFO - problem_instance short name: na_cl_0
+2024-12-03 10:43:28,134 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:43:28,134 - INFO - task UUID: da831b60-89ce-4c01-96f9-c9f8a4512aab...
+2024-12-03 10:43:28,136 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:43:28,136 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:43:28,136 - INFO - number of supporting files: 2
+2024-12-03 10:43:28,136 - INFO - supporting data file UUID: cd31956d-bef5-4112-9959-510170644e72.
+2024-12-03 10:43:28,136 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz.
+2024-12-03 10:43:28,136 - INFO - assuming fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz is an FCIDUMP file.
+2024-12-03 10:43:28,141 - INFO - number of entries in Hamiltonian_features.csv:  86
+2024-12-03 10:43:28,141 - INFO - did NOT find instance_data_object_uuid cd31956d-bef5-4112-9959-510170644e72 in database.
+2024-12-03 10:43:28,142 - INFO - Processing instance_data_object_uuid cd31956d-bef5-4112-9959-510170644e72 ...
+2024-12-03 10:43:28,142 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz...
+2024-12-03 10:43:28,185 - INFO - Connected (version 2.0, client 0)
+2024-12-03 10:43:28,718 - INFO - Authentication (publickey) successful!
+2024-12-03 10:43:28,751 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 10:43:28,849 - INFO - [chan 0] sftp session closed.
+2024-12-03 10:43:28,849 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 10:43:28,850 - INFO - decompressing file fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz...
+2024-12-03 10:43:28,919 - INFO - this script has been running for 0.69 hours.
+2024-12-03 10:43:28,919 - INFO - ===============================================
+2024-12-03 10:43:28,919 - INFO - calculating Hamiltonian features...
+2024-12-03 10:43:28,919 - INFO - reading data from fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72
+2024-12-03 10:43:29,396 - INFO - finished reading FCIDUMP data.
+2024-12-03 10:43:29,396 - INFO - data['NORB']: 36
+2024-12-03 10:43:29,396 - INFO - len(data['H1']): 36
+2024-12-03 10:43:29,396 - INFO - ao2mo.restore...
+2024-12-03 10:43:29,399 - INFO - done.
+2024-12-03 10:43:29,399 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 10:43:29,399 - INFO - done.
+2024-12-03 10:43:29,399 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 10:46:27,960 - INFO - done.
+2024-12-03 10:46:27,961 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 10:46:39,934 - INFO - done.
+2024-12-03 10:46:39,934 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 10:46:40,936 - INFO - done.
+2024-12-03 10:46:40,936 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 10:46:41,091 - INFO - done.
+2024-12-03 10:46:41,091 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 10:46:41,091 - INFO - done.
+2024-12-03 10:46:41,091 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 10:46:41,091 - INFO - done.
+2024-12-03 10:46:41,198 - INFO - Hamiltonian features calculation run time (seconds): 192.278693
+2024-12-03 10:46:41,198 - INFO - wrote df_eigs to file: df_eigs.cd31956d-bef5-4112-9959-510170644e72.bin
+2024-12-03 10:46:41,198 - INFO - deleting file fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.
+2024-12-03 10:46:41,200 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 10:46:41,203 - INFO - this script has been running for 0.74 hours.
+2024-12-03 10:46:41,203 - INFO - supporting data file UUID: 54f78447-2f62-48c7-a584-037808c4e08c.
+2024-12-03 10:46:41,203 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk.
+2024-12-03 10:46:41,203 - INFO - assuming na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:46:41,203 - INFO - task UUID: a2f9649f-0f47-4a5d-a6a7-b0bebc848797...
+2024-12-03 10:46:41,205 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,205 - INFO - number of orbitals:  118
+2024-12-03 10:46:41,205 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:46:41,205 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:46:41,205 - INFO - moving on ...
+2024-12-03 10:46:41,205 - INFO - task UUID: 01ec60f7-d38a-4c33-a498-659a388e10ee...
+2024-12-03 10:46:41,206 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,206 - INFO - number of orbitals:  68
+2024-12-03 10:46:41,206 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:46:41,206 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:46:41,206 - INFO - moving on ...
+2024-12-03 10:46:41,206 - INFO - parsing ../problem_instances/problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json
+2024-12-03 10:46:41,206 - INFO - problem_instance UUID: 67f72316-2262-44fb-8c0a-e159e1cd0cf0
+2024-12-03 10:46:41,206 - INFO - problem_instance short name: Sc_0
+2024-12-03 10:46:41,207 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:46:41,207 - INFO - task UUID: fb87d637-aaab-4e8f-8898-4ecca8bd0fe0...
+2024-12-03 10:46:41,208 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,208 - INFO - number of orbitals:  54
+2024-12-03 10:46:41,208 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:46:41,208 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:46:41,208 - INFO - moving on ...
+2024-12-03 10:46:41,208 - INFO - task UUID: 96c6a0d7-8a1e-4189-a934-833b80ade346...
+2024-12-03 10:46:41,209 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,209 - INFO - number of orbitals:  135
+2024-12-03 10:46:41,209 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:46:41,209 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:46:41,209 - INFO - moving on ...
+2024-12-03 10:46:41,209 - INFO - task UUID: dc1da839-0ccc-434c-bf9c-a3874ffc3b1c...
+2024-12-03 10:46:41,210 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,210 - INFO - number of orbitals:  88
+2024-12-03 10:46:41,210 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:46:41,210 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:46:41,210 - INFO - moving on ...
+2024-12-03 10:46:41,211 - INFO - parsing ../problem_instances/problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json
+2024-12-03 10:46:41,211 - INFO - problem_instance UUID: 586ce6a9-1876-459e-9b6c-be8bb1c4d1a5
+2024-12-03 10:46:41,211 - INFO - problem_instance short name: h_cl_0
+2024-12-03 10:46:41,211 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:46:41,211 - INFO - task UUID: fa3bc2a8-8067-4088-909a-2ddfa655ebfb...
+2024-12-03 10:46:41,212 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,212 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:46:41,212 - INFO - number of supporting files: 2
+2024-12-03 10:46:41,212 - INFO - supporting data file UUID: 5373214f-f344-4bdb-8840-5acf3b4c07c2.
+2024-12-03 10:46:41,212 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz.
+2024-12-03 10:46:41,212 - INFO - assuming fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz is an FCIDUMP file.
+2024-12-03 10:46:41,216 - INFO - number of entries in Hamiltonian_features.csv:  87
+2024-12-03 10:46:41,217 - INFO - instance_data_object_uuid 5373214f-f344-4bdb-8840-5acf3b4c07c2 is already in the feature database.  Skipping it!
+2024-12-03 10:46:41,217 - INFO - supporting data file UUID: 9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.
+2024-12-03 10:46:41,217 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk.
+2024-12-03 10:46:41,217 - INFO - assuming h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:46:41,217 - INFO - task UUID: 8f39fc4f-91dc-4f67-ab5c-00e8ffc866c4...
+2024-12-03 10:46:41,218 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,218 - INFO - number of orbitals:  89
+2024-12-03 10:46:41,218 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:46:41,218 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:46:41,218 - INFO - moving on ...
+2024-12-03 10:46:41,218 - INFO - task UUID: f0637f33-3c53-4f01-8cf7-cfd9c6f39a51...
+2024-12-03 10:46:41,219 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,219 - INFO - number of orbitals:  48
+2024-12-03 10:46:41,219 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:46:41,219 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:46:41,219 - INFO - moving on ...
+2024-12-03 10:46:41,219 - INFO - parsing ../problem_instances/problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json
+2024-12-03 10:46:41,220 - INFO - problem_instance UUID: 55d0ed82-0560-4448-8459-c2ba00654d9d
+2024-12-03 10:46:41,220 - INFO - problem_instance short name: FeO_0
+2024-12-03 10:46:41,220 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:46:41,220 - INFO - task UUID: b8344eb5-f574-4198-b917-8312240ba288...
+2024-12-03 10:46:41,221 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,221 - INFO - number of orbitals:  76
+2024-12-03 10:46:41,221 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:46:41,221 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:46:41,221 - INFO - moving on ...
+2024-12-03 10:46:41,221 - INFO - parsing ../problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json
+2024-12-03 10:46:41,221 - INFO - problem_instance UUID: a0a07bfe-aac2-4d61-9425-009953899b3b
+2024-12-03 10:46:41,221 - INFO - problem_instance short name: si_h2_singlet_0
+2024-12-03 10:46:41,221 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:46:41,221 - INFO - task UUID: 240f7830-f4e1-4301-b0af-ab8936851796...
+2024-12-03 10:46:41,222 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,223 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:46:41,223 - INFO - number of supporting files: 2
+2024-12-03 10:46:41,223 - INFO - supporting data file UUID: 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.
+2024-12-03 10:46:41,223 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz.
+2024-12-03 10:46:41,223 - INFO - assuming fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz is an FCIDUMP file.
+2024-12-03 10:46:41,227 - INFO - number of entries in Hamiltonian_features.csv:  87
+2024-12-03 10:46:41,227 - INFO - instance_data_object_uuid 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d is already in the feature database.  Skipping it!
+2024-12-03 10:46:41,227 - INFO - supporting data file UUID: d08c3329-01e1-46ce-b57b-25dfe315271e.
+2024-12-03 10:46:41,227 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk.
+2024-12-03 10:46:41,228 - INFO - assuming si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:46:41,228 - INFO - task UUID: 50de76ad-110a-4c09-836a-64cc60c87f9a...
+2024-12-03 10:46:41,228 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,229 - INFO - number of orbitals:  119
+2024-12-03 10:46:41,229 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:46:41,229 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:46:41,229 - INFO - moving on ...
+2024-12-03 10:46:41,229 - INFO - task UUID: 5e1dcd34-1373-4f34-b9df-d738a8cf4db6...
+2024-12-03 10:46:41,230 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,230 - INFO - number of orbitals:  62
+2024-12-03 10:46:41,230 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:46:41,230 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:46:41,230 - INFO - moving on ...
+2024-12-03 10:46:41,230 - INFO - parsing ../problem_instances/problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json
+2024-12-03 10:46:41,230 - INFO - problem_instance UUID: 3301a356-21a9-472b-8021-f02f4d2c9eec
+2024-12-03 10:46:41,230 - INFO - problem_instance short name: li2_0
+2024-12-03 10:46:41,230 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:46:41,230 - INFO - task UUID: e7d3b8bd-ff6c-44f6-8a9e-b9b75396cee0...
+2024-12-03 10:46:41,231 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,231 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:46:41,232 - INFO - number of supporting files: 2
+2024-12-03 10:46:41,232 - INFO - supporting data file UUID: 243670ee-2d2e-4d90-abc1-16938a04a80b.
+2024-12-03 10:46:41,232 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz.
+2024-12-03 10:46:41,232 - INFO - assuming fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz is an FCIDUMP file.
+2024-12-03 10:46:41,236 - INFO - number of entries in Hamiltonian_features.csv:  87
+2024-12-03 10:46:41,236 - INFO - instance_data_object_uuid 243670ee-2d2e-4d90-abc1-16938a04a80b is already in the feature database.  Skipping it!
+2024-12-03 10:46:41,236 - INFO - supporting data file UUID: 948cb44e-e229-4be7-ba48-8ee73e042a6a.
+2024-12-03 10:46:41,236 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk.
+2024-12-03 10:46:41,236 - INFO - assuming li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:46:41,236 - INFO - task UUID: aaa24a30-ade6-44a6-b6aa-51bf54c31eef...
+2024-12-03 10:46:41,237 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,237 - INFO - number of orbitals:  110
+2024-12-03 10:46:41,237 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:46:41,237 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:46:41,238 - INFO - moving on ...
+2024-12-03 10:46:41,238 - INFO - task UUID: 410cd417-988a-4f7f-99ad-93dda7eacdcb...
+2024-12-03 10:46:41,238 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,239 - INFO - number of orbitals:  60
+2024-12-03 10:46:41,239 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:46:41,239 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:46:41,239 - INFO - moving on ...
+2024-12-03 10:46:41,239 - INFO - parsing ../problem_instances/problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
+2024-12-03 10:46:41,239 - INFO - problem_instance UUID: a8895776-3583-4884-fbc7-d6f9df21a7ac
+2024-12-03 10:46:41,239 - INFO - problem_instance short name: fe_red
+2024-12-03 10:46:41,239 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-03 10:46:41,239 - INFO - task UUID: 4970c526-817f-4c04-8d7e-797526d5948d...
+2024-12-03 10:46:41,239 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:46:41,239 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:46:41,239 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:46:41,240 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,241 - INFO - number of orbitals:  45
+2024-12-03 10:46:41,241 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:46:41,241 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:46:41,241 - INFO - moving on ...
+2024-12-03 10:46:41,241 - INFO - task UUID: d27fb590-4e90-4d5a-bdb8-37fbf22f528b...
+2024-12-03 10:46:41,241 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:46:41,241 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:46:41,241 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:46:41,242 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,243 - INFO - number of orbitals:  53
+2024-12-03 10:46:41,243 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:46:41,243 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:46:41,243 - INFO - moving on ...
+2024-12-03 10:46:41,243 - INFO - task UUID: a7cd2501-2f67-4fcd-b428-f6620f3596fe...
+2024-12-03 10:46:41,243 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:46:41,243 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:46:41,243 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:46:41,244 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,245 - INFO - number of orbitals:  58
+2024-12-03 10:46:41,245 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:46:41,245 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:46:41,245 - INFO - moving on ...
+2024-12-03 10:46:41,245 - INFO - task UUID: d3bcc63c-57ad-4346-8290-e36447186440...
+2024-12-03 10:46:41,245 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:46:41,245 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:46:41,245 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:46:41,246 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,247 - INFO - number of orbitals:  44
+2024-12-03 10:46:41,247 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:46:41,247 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:46:41,247 - INFO - moving on ...
+2024-12-03 10:46:41,247 - INFO - task UUID: 41907f9f-923d-49e3-80a9-519962110ae7...
+2024-12-03 10:46:41,247 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:46:41,247 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:46:41,247 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:46:41,248 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,249 - INFO - number of orbitals:  54
+2024-12-03 10:46:41,249 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:46:41,249 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:46:41,249 - INFO - moving on ...
+2024-12-03 10:46:41,249 - INFO - task UUID: ad9ceeaf-d7be-46b7-95a9-15bfd33f5022...
+2024-12-03 10:46:41,249 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:46:41,249 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:46:41,249 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:46:41,250 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,251 - INFO - number of orbitals:  55
+2024-12-03 10:46:41,251 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:46:41,251 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:46:41,251 - INFO - moving on ...
+2024-12-03 10:46:41,251 - INFO - task UUID: adecdd92-73c7-416d-90da-b7a3da7ed50b...
+2024-12-03 10:46:41,251 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:46:41,251 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:46:41,251 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:46:41,252 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,252 - INFO - number of orbitals:  44
+2024-12-03 10:46:41,253 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:46:41,253 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:46:41,253 - INFO - moving on ...
+2024-12-03 10:46:41,253 - INFO - task UUID: 03c70feb-49b8-4113-831a-05e3ae55c66b...
+2024-12-03 10:46:41,253 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:46:41,253 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:46:41,253 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:46:41,254 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,254 - INFO - number of orbitals:  54
+2024-12-03 10:46:41,254 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:46:41,254 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:46:41,254 - INFO - moving on ...
+2024-12-03 10:46:41,254 - INFO - task UUID: 0e936335-6370-4587-92f0-02eafaf650ed...
+2024-12-03 10:46:41,254 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:46:41,255 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:46:41,255 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:46:41,256 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,256 - INFO - number of orbitals:  55
+2024-12-03 10:46:41,256 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:46:41,256 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:46:41,256 - INFO - moving on ...
+2024-12-03 10:46:41,256 - INFO - parsing ../problem_instances/problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json
+2024-12-03 10:46:41,257 - INFO - problem_instance UUID: e0f6ed02-6502-454b-bf2c-e7994e0510f4
+2024-12-03 10:46:41,257 - INFO - problem_instance short name: c_h4_0
+2024-12-03 10:46:41,257 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:46:41,257 - INFO - task UUID: 443371ce-c80d-450d-b281-ac1c4d5ecc4d...
+2024-12-03 10:46:41,258 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,258 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:46:41,258 - INFO - number of supporting files: 2
+2024-12-03 10:46:41,258 - INFO - supporting data file UUID: a7321b5d-4730-4ace-9ff8-734ec07f3fef.
+2024-12-03 10:46:41,258 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz.
+2024-12-03 10:46:41,258 - INFO - assuming fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz is an FCIDUMP file.
+2024-12-03 10:46:41,262 - INFO - number of entries in Hamiltonian_features.csv:  87
+2024-12-03 10:46:41,263 - INFO - instance_data_object_uuid a7321b5d-4730-4ace-9ff8-734ec07f3fef is already in the feature database.  Skipping it!
+2024-12-03 10:46:41,263 - INFO - supporting data file UUID: 02b1e2b3-66f7-4004-9f27-94d407ab51e1.
+2024-12-03 10:46:41,263 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk.
+2024-12-03 10:46:41,263 - INFO - assuming c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:46:41,263 - INFO - task UUID: f936469c-1d1e-4295-a006-84a778c1714c...
+2024-12-03 10:46:41,264 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,264 - INFO - number of orbitals:  86
+2024-12-03 10:46:41,264 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:46:41,264 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:46:41,264 - INFO - moving on ...
+2024-12-03 10:46:41,264 - INFO - parsing ../problem_instances/problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json
+2024-12-03 10:46:41,264 - INFO - problem_instance UUID: e3e78b41-577d-4536-a63f-7e968eeb6493
+2024-12-03 10:46:41,264 - INFO - problem_instance short name: f2_0
+2024-12-03 10:46:41,264 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:46:41,264 - INFO - task UUID: 94fc2317-29af-43a1-aaec-dade9850ca27...
+2024-12-03 10:46:41,265 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,265 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:46:41,266 - INFO - number of supporting files: 2
+2024-12-03 10:46:41,266 - INFO - supporting data file UUID: ac269a87-2bc4-458e-8f4a-64f524c77044.
+2024-12-03 10:46:41,266 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz.
+2024-12-03 10:46:41,266 - INFO - assuming fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz is an FCIDUMP file.
+2024-12-03 10:46:41,270 - INFO - number of entries in Hamiltonian_features.csv:  87
+2024-12-03 10:46:41,270 - INFO - instance_data_object_uuid ac269a87-2bc4-458e-8f4a-64f524c77044 is already in the feature database.  Skipping it!
+2024-12-03 10:46:41,270 - INFO - supporting data file UUID: 6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.
+2024-12-03 10:46:41,270 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk.
+2024-12-03 10:46:41,270 - INFO - assuming f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:46:41,270 - INFO - task UUID: fa8e83f2-cec5-4609-9b77-d713608a6b53...
+2024-12-03 10:46:41,271 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,271 - INFO - number of orbitals:  110
+2024-12-03 10:46:41,271 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:46:41,271 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:46:41,271 - INFO - moving on ...
+2024-12-03 10:46:41,271 - INFO - task UUID: 3fb371ad-c738-40ae-b9ae-80e5bce8f2ac...
+2024-12-03 10:46:41,272 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,272 - INFO - number of orbitals:  60
+2024-12-03 10:46:41,272 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:46:41,273 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:46:41,273 - INFO - moving on ...
+2024-12-03 10:46:41,273 - INFO - parsing ../problem_instances/problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json
+2024-12-03 10:46:41,273 - INFO - problem_instance UUID: 11c8be98-d9c9-40ea-8d88-ea8c555028f6
+2024-12-03 10:46:41,273 - INFO - problem_instance short name: Mn_1
+2024-12-03 10:46:41,273 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:46:41,273 - INFO - task UUID: 9d82f7d4-165d-4499-8add-361a770d1d44...
+2024-12-03 10:46:41,274 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,274 - INFO - number of orbitals:  54
+2024-12-03 10:46:41,274 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:46:41,274 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:46:41,274 - INFO - moving on ...
+2024-12-03 10:46:41,274 - INFO - task UUID: 29eecba9-3d4d-4672-8b19-475f53b2f1be...
+2024-12-03 10:46:41,275 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,275 - INFO - number of orbitals:  88
+2024-12-03 10:46:41,275 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:46:41,275 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:46:41,275 - INFO - moving on ...
+2024-12-03 10:46:41,275 - INFO - parsing ../problem_instances/problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json
+2024-12-03 10:46:41,276 - INFO - problem_instance UUID: 162f41da-af43-427c-a8bc-ae9fa97ace95
+2024-12-03 10:46:41,276 - INFO - problem_instance short name: O_0
+2024-12-03 10:46:41,276 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:46:41,276 - INFO - task UUID: 402d5237-16a3-4eb8-8bd4-5dcf2cb14c36...
+2024-12-03 10:46:41,277 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,277 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:46:41,277 - INFO - number of supporting files: 2
+2024-12-03 10:46:41,277 - INFO - supporting data file UUID: c3e26bde-f8e2-4e34-a833-9176dc6c5d58.
+2024-12-03 10:46:41,277 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz.
+2024-12-03 10:46:41,277 - INFO - assuming fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz is an FCIDUMP file.
+2024-12-03 10:46:41,281 - INFO - number of entries in Hamiltonian_features.csv:  87
+2024-12-03 10:46:41,282 - INFO - instance_data_object_uuid c3e26bde-f8e2-4e34-a833-9176dc6c5d58 is already in the feature database.  Skipping it!
+2024-12-03 10:46:41,282 - INFO - supporting data file UUID: ea4019d6-415e-4efd-8627-d973327ce19e.
+2024-12-03 10:46:41,282 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk.
+2024-12-03 10:46:41,282 - INFO - assuming O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:46:41,282 - INFO - task UUID: b4e88a1e-f05f-4ff7-bd91-b24a5073c6ca...
+2024-12-03 10:46:41,283 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,283 - INFO - number of orbitals:  79
+2024-12-03 10:46:41,283 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:46:41,283 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:46:41,283 - INFO - moving on ...
+2024-12-03 10:46:41,283 - INFO - task UUID: 85a3a8d6-f2c7-458c-bbc3-25fd76d9afc0...
+2024-12-03 10:46:41,284 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,284 - INFO - number of orbitals:  45
+2024-12-03 10:46:41,285 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:46:41,285 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:46:41,285 - INFO - moving on ...
+2024-12-03 10:46:41,285 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
+2024-12-03 10:46:41,285 - INFO - problem_instance UUID: 42958a3e-8b35-4992-acd8-6711848066c1
+2024-12-03 10:46:41,285 - INFO - problem_instance short name: planted_solution_0006
+2024-12-03 10:46:41,285 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:46:41,285 - INFO - task UUID: d28f02ba-d43f-4df9-a01a-f1e8ac326e08...
+2024-12-03 10:46:41,286 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,286 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:46:41,286 - INFO - number of supporting files: 1
+2024-12-03 10:46:41,286 - INFO - supporting data file UUID: a4b9a6bd-4479-44b2-b172-642f74396781.
+2024-12-03 10:46:41,286 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz.
+2024-12-03 10:46:41,286 - INFO - assuming fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz is an FCIDUMP file.
+2024-12-03 10:46:41,291 - INFO - number of entries in Hamiltonian_features.csv:  87
+2024-12-03 10:46:41,291 - INFO - instance_data_object_uuid a4b9a6bd-4479-44b2-b172-642f74396781 is already in the feature database.  Skipping it!
+2024-12-03 10:46:41,291 - INFO - parsing ../problem_instances/problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json
+2024-12-03 10:46:41,291 - INFO - problem_instance UUID: 9823b0dd-87b6-4793-9741-e8cbcf2b50c0
+2024-12-03 10:46:41,291 - INFO - problem_instance short name: Ti_1
+2024-12-03 10:46:41,292 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:46:41,292 - INFO - task UUID: 2cd76a23-0514-458a-b588-94e2d10564d3...
+2024-12-03 10:46:41,293 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,293 - INFO - number of orbitals:  54
+2024-12-03 10:46:41,293 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:46:41,293 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:46:41,293 - INFO - moving on ...
+2024-12-03 10:46:41,293 - INFO - task UUID: c7049602-5460-4277-8148-d9c66012f8f0...
+2024-12-03 10:46:41,294 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,294 - INFO - number of orbitals:  88
+2024-12-03 10:46:41,294 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:46:41,294 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:46:41,294 - INFO - moving on ...
+2024-12-03 10:46:41,294 - INFO - parsing ../problem_instances/problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
+2024-12-03 10:46:41,295 - INFO - problem_instance UUID: cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8
+2024-12-03 10:46:41,295 - INFO - problem_instance short name: mn_mono
+2024-12-03 10:46:41,295 - INFO - contains 8 associated tasks (Hamiltonians).
+2024-12-03 10:46:41,295 - INFO - task UUID: de3ea361-c2d3-4ab6-add4-ccd43cea6aa8...
+2024-12-03 10:46:41,295 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:46:41,295 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:46:41,295 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:46:41,296 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,297 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:46:41,297 - INFO - number of supporting files: 1
+2024-12-03 10:46:41,297 - INFO - supporting data file UUID: 68af0b80-3d27-4aba-84f9-bcdd30a9255b.
+2024-12-03 10:46:41,297 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz.
+2024-12-03 10:46:41,297 - INFO - assuming fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz is an FCIDUMP file.
+2024-12-03 10:46:41,301 - INFO - number of entries in Hamiltonian_features.csv:  87
+2024-12-03 10:46:41,302 - INFO - instance_data_object_uuid 68af0b80-3d27-4aba-84f9-bcdd30a9255b is already in the feature database.  Skipping it!
+2024-12-03 10:46:41,302 - INFO - task UUID: 6c39d3a7-c71a-4049-a8c7-3a3a4b61d8da...
+2024-12-03 10:46:41,302 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:46:41,302 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:46:41,302 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:46:41,303 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,304 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:46:41,304 - INFO - number of supporting files: 1
+2024-12-03 10:46:41,304 - INFO - supporting data file UUID: 28a7820f-63fe-4920-aeec-a7ffe7e55d83.
+2024-12-03 10:46:41,304 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz.
+2024-12-03 10:46:41,304 - INFO - assuming fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz is an FCIDUMP file.
+2024-12-03 10:46:41,308 - INFO - number of entries in Hamiltonian_features.csv:  87
+2024-12-03 10:46:41,309 - INFO - instance_data_object_uuid 28a7820f-63fe-4920-aeec-a7ffe7e55d83 is already in the feature database.  Skipping it!
+2024-12-03 10:46:41,309 - INFO - task UUID: 1ade03f3-06b1-4e95-b271-fea5a6343829...
+2024-12-03 10:46:41,309 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:46:41,309 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:46:41,309 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:46:41,310 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,311 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:46:41,311 - INFO - number of supporting files: 1
+2024-12-03 10:46:41,311 - INFO - supporting data file UUID: f738fcd6-7ddc-4d70-8ff9-4019e3718b04.
+2024-12-03 10:46:41,311 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz.
+2024-12-03 10:46:41,311 - INFO - assuming fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz is an FCIDUMP file.
+2024-12-03 10:46:41,315 - INFO - number of entries in Hamiltonian_features.csv:  87
+2024-12-03 10:46:41,316 - INFO - instance_data_object_uuid f738fcd6-7ddc-4d70-8ff9-4019e3718b04 is already in the feature database.  Skipping it!
+2024-12-03 10:46:41,316 - INFO - task UUID: ff0da1e2-2c76-4589-aefa-c13bb1a1ef8f...
+2024-12-03 10:46:41,316 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:46:41,316 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:46:41,316 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:46:41,317 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,317 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:46:41,318 - INFO - number of supporting files: 1
+2024-12-03 10:46:41,318 - INFO - supporting data file UUID: 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.
+2024-12-03 10:46:41,318 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz.
+2024-12-03 10:46:41,318 - INFO - assuming fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz is an FCIDUMP file.
+2024-12-03 10:46:41,322 - INFO - number of entries in Hamiltonian_features.csv:  87
+2024-12-03 10:46:41,322 - INFO - instance_data_object_uuid 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b is already in the feature database.  Skipping it!
+2024-12-03 10:46:41,323 - INFO - task UUID: a9c90f98-6557-44d2-9ca0-0c9122f4080c...
+2024-12-03 10:46:41,323 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:46:41,323 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:46:41,323 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:46:41,324 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,324 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:46:41,325 - INFO - number of supporting files: 1
+2024-12-03 10:46:41,325 - INFO - supporting data file UUID: 027490ba-34f9-4340-89ab-27fd110d2821.
+2024-12-03 10:46:41,325 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz.
+2024-12-03 10:46:41,325 - INFO - assuming fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz is an FCIDUMP file.
+2024-12-03 10:46:41,330 - INFO - number of entries in Hamiltonian_features.csv:  87
+2024-12-03 10:46:41,330 - INFO - instance_data_object_uuid 027490ba-34f9-4340-89ab-27fd110d2821 is already in the feature database.  Skipping it!
+2024-12-03 10:46:41,330 - INFO - task UUID: a16168e2-98cd-430d-a180-84f64b4d5e75...
+2024-12-03 10:46:41,330 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:46:41,330 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:46:41,330 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:46:41,331 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,332 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:46:41,332 - INFO - number of supporting files: 1
+2024-12-03 10:46:41,332 - INFO - supporting data file UUID: bae2da57-6a69-483e-95bc-b77f72ebfba8.
+2024-12-03 10:46:41,332 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz.
+2024-12-03 10:46:41,332 - INFO - assuming fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz is an FCIDUMP file.
+2024-12-03 10:46:41,337 - INFO - number of entries in Hamiltonian_features.csv:  87
+2024-12-03 10:46:41,337 - INFO - instance_data_object_uuid bae2da57-6a69-483e-95bc-b77f72ebfba8 is already in the feature database.  Skipping it!
+2024-12-03 10:46:41,337 - INFO - task UUID: 590c2f0b-964b-4d09-96ad-101a9be59cab...
+2024-12-03 10:46:41,337 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:46:41,338 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:46:41,338 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:46:41,339 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,339 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:46:41,339 - INFO - number of supporting files: 1
+2024-12-03 10:46:41,339 - INFO - supporting data file UUID: 72343006-774e-4192-b481-fa840ed25573.
+2024-12-03 10:46:41,339 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz.
+2024-12-03 10:46:41,340 - INFO - assuming fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz is an FCIDUMP file.
+2024-12-03 10:46:41,344 - INFO - number of entries in Hamiltonian_features.csv:  87
+2024-12-03 10:46:41,344 - INFO - instance_data_object_uuid 72343006-774e-4192-b481-fa840ed25573 is already in the feature database.  Skipping it!
+2024-12-03 10:46:41,344 - INFO - task UUID: 6e617348-d0b3-4b6d-9923-ea54ba5cf751...
+2024-12-03 10:46:41,344 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:46:41,345 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:46:41,345 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:46:41,346 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,346 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:46:41,346 - INFO - number of supporting files: 1
+2024-12-03 10:46:41,346 - INFO - supporting data file UUID: ea55abec-8253-445d-85fa-914948b5e5a5.
+2024-12-03 10:46:41,346 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz.
+2024-12-03 10:46:41,346 - INFO - assuming fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz is an FCIDUMP file.
+2024-12-03 10:46:41,351 - INFO - number of entries in Hamiltonian_features.csv:  87
+2024-12-03 10:46:41,351 - INFO - instance_data_object_uuid ea55abec-8253-445d-85fa-914948b5e5a5 is already in the feature database.  Skipping it!
+2024-12-03 10:46:41,351 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
+2024-12-03 10:46:41,351 - INFO - problem_instance UUID: bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8
+2024-12-03 10:46:41,351 - INFO - problem_instance short name: planted_solution_0010
+2024-12-03 10:46:41,351 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:46:41,351 - INFO - task UUID: 7cc1ed5c-0dcb-4315-9e51-2ae94b5cdd02...
+2024-12-03 10:46:41,353 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,353 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:46:41,353 - INFO - number of supporting files: 1
+2024-12-03 10:46:41,353 - INFO - supporting data file UUID: eea867d0-285e-462d-94ab-15579c782be7.
+2024-12-03 10:46:41,353 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz.
+2024-12-03 10:46:41,353 - INFO - assuming fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz is an FCIDUMP file.
+2024-12-03 10:46:41,357 - INFO - number of entries in Hamiltonian_features.csv:  87
+2024-12-03 10:46:41,357 - INFO - instance_data_object_uuid eea867d0-285e-462d-94ab-15579c782be7 is already in the feature database.  Skipping it!
+2024-12-03 10:46:41,357 - INFO - parsing ../problem_instances/problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
+2024-12-03 10:46:41,358 - INFO - problem_instance UUID: 7213642b-5f16-48be-d5e5-2bc42ebb8526
+2024-12-03 10:46:41,358 - INFO - problem_instance short name: ru_mono
+2024-12-03 10:46:41,358 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-03 10:46:41,358 - INFO - task UUID: 5509795a-90ce-45d6-b03d-db956a5da5b2...
+2024-12-03 10:46:41,358 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:46:41,358 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:46:41,358 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:46:41,359 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,360 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:46:41,360 - INFO - number of supporting files: 1
+2024-12-03 10:46:41,360 - INFO - supporting data file UUID: cb60079d-5a30-4e3a-89d5-dbe95822df5e.
+2024-12-03 10:46:41,360 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz.
+2024-12-03 10:46:41,360 - INFO - assuming fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz is an FCIDUMP file.
+2024-12-03 10:46:41,364 - INFO - number of entries in Hamiltonian_features.csv:  87
+2024-12-03 10:46:41,365 - INFO - instance_data_object_uuid cb60079d-5a30-4e3a-89d5-dbe95822df5e is already in the feature database.  Skipping it!
+2024-12-03 10:46:41,365 - INFO - task UUID: bc3520b5-bf25-4a43-892c-8d7e9a690fe2...
+2024-12-03 10:46:41,365 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:46:41,365 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:46:41,365 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:46:41,366 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,367 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:46:41,367 - INFO - number of supporting files: 1
+2024-12-03 10:46:41,367 - INFO - supporting data file UUID: 4811297e-a8df-4150-9d4d-376fd0c6e9cd.
+2024-12-03 10:46:41,367 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz.
+2024-12-03 10:46:41,367 - INFO - assuming fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz is an FCIDUMP file.
+2024-12-03 10:46:41,372 - INFO - number of entries in Hamiltonian_features.csv:  87
+2024-12-03 10:46:41,372 - INFO - instance_data_object_uuid 4811297e-a8df-4150-9d4d-376fd0c6e9cd is already in the feature database.  Skipping it!
+2024-12-03 10:46:41,372 - INFO - task UUID: d937e005-3688-4138-9465-426798087395...
+2024-12-03 10:46:41,372 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:46:41,372 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:46:41,372 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:46:41,373 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,374 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:46:41,374 - INFO - number of supporting files: 1
+2024-12-03 10:46:41,374 - INFO - supporting data file UUID: 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.
+2024-12-03 10:46:41,374 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz.
+2024-12-03 10:46:41,374 - INFO - assuming fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz is an FCIDUMP file.
+2024-12-03 10:46:41,379 - INFO - number of entries in Hamiltonian_features.csv:  87
+2024-12-03 10:46:41,379 - INFO - instance_data_object_uuid 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b is already in the feature database.  Skipping it!
+2024-12-03 10:46:41,379 - INFO - task UUID: ace55695-1ca9-4153-8fd4-55ed6658cf8c...
+2024-12-03 10:46:41,379 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:46:41,379 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:46:41,379 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:46:41,381 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:46:41,381 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:46:41,381 - INFO - number of supporting files: 1
+2024-12-03 10:46:41,381 - INFO - supporting data file UUID: a2417602-4e97-4395-b3f0-1e29262c8053.
+2024-12-03 10:46:41,381 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz.
+2024-12-03 10:46:41,381 - INFO - assuming fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz is an FCIDUMP file.
+2024-12-03 10:46:41,386 - INFO - number of entries in Hamiltonian_features.csv:  87
+2024-12-03 10:46:41,386 - INFO - did NOT find instance_data_object_uuid a2417602-4e97-4395-b3f0-1e29262c8053 in database.
+2024-12-03 10:46:41,386 - INFO - Processing instance_data_object_uuid a2417602-4e97-4395-b3f0-1e29262c8053 ...
+2024-12-03 10:46:41,386 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz...
+2024-12-03 10:46:41,429 - INFO - Connected (version 2.0, client 0)
+2024-12-03 10:46:41,975 - INFO - Authentication (publickey) successful!
+2024-12-03 10:46:41,993 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 10:46:42,148 - INFO - [chan 0] sftp session closed.
+2024-12-03 10:46:42,149 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 10:46:42,149 - INFO - decompressing file fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz...
+2024-12-03 10:46:42,213 - INFO - this script has been running for 0.74 hours.
+2024-12-03 10:46:42,213 - INFO - ===============================================
+2024-12-03 10:46:42,213 - INFO - calculating Hamiltonian features...
+2024-12-03 10:46:42,213 - INFO - reading data from fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053
+2024-12-03 10:46:42,757 - INFO - finished reading FCIDUMP data.
+2024-12-03 10:46:42,757 - INFO - data['NORB']: 36
+2024-12-03 10:46:42,757 - INFO - len(data['H1']): 36
+2024-12-03 10:46:42,757 - INFO - ao2mo.restore...
+2024-12-03 10:46:42,760 - INFO - done.
+2024-12-03 10:46:42,760 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 10:46:42,760 - INFO - done.
+2024-12-03 10:46:42,760 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 10:53:53,018 - INFO - done.
+2024-12-03 10:53:53,019 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 10:54:24,084 - INFO - done.
+2024-12-03 10:54:24,085 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 10:54:26,837 - INFO - done.
+2024-12-03 10:54:26,838 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 10:54:27,029 - INFO - done.
+2024-12-03 10:54:27,029 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 10:54:27,030 - INFO - done.
+2024-12-03 10:54:27,031 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 10:54:27,031 - INFO - done.
+2024-12-03 10:54:27,335 - INFO - Hamiltonian features calculation run time (seconds): 465.12194
+2024-12-03 10:54:27,337 - INFO - wrote df_eigs to file: df_eigs.a2417602-4e97-4395-b3f0-1e29262c8053.bin
+2024-12-03 10:54:27,337 - INFO - deleting file fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.
+2024-12-03 10:54:27,339 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 10:54:27,346 - INFO - this script has been running for 0.87 hours.
+2024-12-03 10:54:27,346 - INFO - task UUID: dab492c3-27fe-4ac3-8c98-de2563caf66c...
+2024-12-03 10:54:27,347 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:54:27,348 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:54:27,348 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:54:27,350 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,351 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:54:27,352 - INFO - number of supporting files: 1
+2024-12-03 10:54:27,352 - INFO - supporting data file UUID: 51f7d629-9a0e-4688-8562-59a5f0c0a404.
+2024-12-03 10:54:27,353 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz.
+2024-12-03 10:54:27,353 - INFO - assuming fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz is an FCIDUMP file.
+2024-12-03 10:54:27,358 - INFO - number of entries in Hamiltonian_features.csv:  88
+2024-12-03 10:54:27,360 - INFO - instance_data_object_uuid 51f7d629-9a0e-4688-8562-59a5f0c0a404 is already in the feature database.  Skipping it!
+2024-12-03 10:54:27,360 - INFO - task UUID: a475af8e-cb0b-4533-906d-a6b8eda313e7...
+2024-12-03 10:54:27,361 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:54:27,362 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:54:27,362 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:54:27,364 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,366 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:54:27,366 - INFO - number of supporting files: 1
+2024-12-03 10:54:27,367 - INFO - supporting data file UUID: 7be1766a-b3f7-4779-9a69-f4358645831b.
+2024-12-03 10:54:27,367 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz.
+2024-12-03 10:54:27,367 - INFO - assuming fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz is an FCIDUMP file.
+2024-12-03 10:54:27,372 - INFO - number of entries in Hamiltonian_features.csv:  88
+2024-12-03 10:54:27,373 - INFO - instance_data_object_uuid 7be1766a-b3f7-4779-9a69-f4358645831b is already in the feature database.  Skipping it!
+2024-12-03 10:54:27,373 - INFO - parsing ../problem_instances/problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json
+2024-12-03 10:54:27,373 - INFO - problem_instance UUID: f1a6b508-75e8-4afb-9c81-fc61af11b523
+2024-12-03 10:54:27,373 - INFO - problem_instance short name: n2_h4_0
+2024-12-03 10:54:27,373 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:54:27,373 - INFO - task UUID: 828c931b-4d5a-486e-ba26-abb293c1ccef...
+2024-12-03 10:54:27,374 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,375 - INFO - number of orbitals:  48
+2024-12-03 10:54:27,375 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:54:27,375 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:54:27,375 - INFO - moving on ...
+2024-12-03 10:54:27,375 - INFO - parsing ../problem_instances/problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json
+2024-12-03 10:54:27,375 - INFO - problem_instance UUID: a14a1e28-71c5-4e23-bf6e-dd9662a6df58
+2024-12-03 10:54:27,375 - INFO - problem_instance short name: V_0
+2024-12-03 10:54:27,375 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:54:27,375 - INFO - task UUID: 0f0c8766-4bf5-4c1e-991a-9dafe9bc8f27...
+2024-12-03 10:54:27,376 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,376 - INFO - number of orbitals:  54
+2024-12-03 10:54:27,376 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:54:27,376 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:54:27,376 - INFO - moving on ...
+2024-12-03 10:54:27,377 - INFO - task UUID: 338f4b6e-775c-413b-a508-9132659ebbc3...
+2024-12-03 10:54:27,378 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,378 - INFO - number of orbitals:  88
+2024-12-03 10:54:27,378 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:54:27,378 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:54:27,378 - INFO - moving on ...
+2024-12-03 10:54:27,378 - INFO - parsing ../problem_instances/problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json
+2024-12-03 10:54:27,378 - INFO - problem_instance UUID: f90280cc-c860-4ff1-a9ec-4841cec989f7
+2024-12-03 10:54:27,378 - INFO - problem_instance short name: c_s_0
+2024-12-03 10:54:27,378 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:54:27,378 - INFO - task UUID: 886855d3-f1a7-4004-a736-417360e81d0a...
+2024-12-03 10:54:27,379 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,379 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:54:27,380 - INFO - number of supporting files: 2
+2024-12-03 10:54:27,380 - INFO - supporting data file UUID: 1c5f7390-3d26-4730-addd-b0fbd7591169.
+2024-12-03 10:54:27,380 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz.
+2024-12-03 10:54:27,380 - INFO - assuming fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz is an FCIDUMP file.
+2024-12-03 10:54:27,384 - INFO - number of entries in Hamiltonian_features.csv:  88
+2024-12-03 10:54:27,385 - INFO - instance_data_object_uuid 1c5f7390-3d26-4730-addd-b0fbd7591169 is already in the feature database.  Skipping it!
+2024-12-03 10:54:27,385 - INFO - supporting data file UUID: 402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.
+2024-12-03 10:54:27,385 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk.
+2024-12-03 10:54:27,385 - INFO - assuming c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:54:27,385 - INFO - task UUID: 57830810-1133-4c19-9a19-30183dd86a9f...
+2024-12-03 10:54:27,386 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,386 - INFO - number of orbitals:  64
+2024-12-03 10:54:27,386 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:54:27,386 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:54:27,387 - INFO - moving on ...
+2024-12-03 10:54:27,387 - INFO - parsing ../problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-03 10:54:27,387 - INFO - problem_instance UUID: 0e393c20-3915-42b9-a8aa-29bf53548269
+2024-12-03 10:54:27,387 - INFO - problem_instance short name: cl2_0
+2024-12-03 10:54:27,387 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:54:27,387 - INFO - task UUID: c01649e2-8c5c-4827-a037-1ede2159e558...
+2024-12-03 10:54:27,388 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,388 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:54:27,388 - INFO - number of supporting files: 2
+2024-12-03 10:54:27,388 - INFO - supporting data file UUID: 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.
+2024-12-03 10:54:27,388 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz.
+2024-12-03 10:54:27,388 - INFO - assuming fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz is an FCIDUMP file.
+2024-12-03 10:54:27,393 - INFO - number of entries in Hamiltonian_features.csv:  88
+2024-12-03 10:54:27,393 - INFO - instance_data_object_uuid 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52 is already in the feature database.  Skipping it!
+2024-12-03 10:54:27,393 - INFO - supporting data file UUID: 5277b7f4-854c-45a4-a98e-95db9b40c071.
+2024-12-03 10:54:27,393 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk.
+2024-12-03 10:54:27,393 - INFO - assuming cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:54:27,393 - INFO - task UUID: 214bb702-d7bc-4141-8cf3-f6979ba0f67a...
+2024-12-03 10:54:27,394 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,394 - INFO - number of orbitals:  118
+2024-12-03 10:54:27,395 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:54:27,395 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:54:27,395 - INFO - moving on ...
+2024-12-03 10:54:27,395 - INFO - task UUID: 35e4c771-0f4f-4413-b42f-132f1e606cb0...
+2024-12-03 10:54:27,396 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,396 - INFO - number of orbitals:  68
+2024-12-03 10:54:27,396 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:54:27,396 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:54:27,396 - INFO - moving on ...
+2024-12-03 10:54:27,396 - INFO - parsing ../problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-03 10:54:27,396 - INFO - problem_instance UUID: 7437abf0-1394-47ce-9218-d181f1732112
+2024-12-03 10:54:27,396 - INFO - problem_instance short name: ScO_0
+2024-12-03 10:54:27,396 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:54:27,396 - INFO - task UUID: 9fa4fc3a-b0b9-4eaa-99ee-0469ae5a511d...
+2024-12-03 10:54:27,397 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,397 - INFO - number of orbitals:  76
+2024-12-03 10:54:27,397 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:54:27,397 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:54:27,397 - INFO - moving on ...
+2024-12-03 10:54:27,398 - INFO - parsing ../problem_instances/problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json
+2024-12-03 10:54:27,398 - INFO - problem_instance UUID: 0b91f99e-8de5-415d-a78e-f80e45d621ca
+2024-12-03 10:54:27,398 - INFO - problem_instance short name: TiO_0
+2024-12-03 10:54:27,398 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:54:27,398 - INFO - task UUID: 84aa9e2d-18e6-4689-9274-28e89ef44080...
+2024-12-03 10:54:27,399 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,399 - INFO - number of orbitals:  76
+2024-12-03 10:54:27,399 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:54:27,399 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:54:27,399 - INFO - moving on ...
+2024-12-03 10:54:27,399 - INFO - parsing ../problem_instances/problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json
+2024-12-03 10:54:27,399 - INFO - problem_instance UUID: 0ca102a7-dad4-4d42-8c73-9acfa45378d7
+2024-12-03 10:54:27,399 - INFO - problem_instance short name: c2_h2_0
+2024-12-03 10:54:27,399 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:54:27,399 - INFO - task UUID: 2761e36e-f001-42af-8086-f507b5643ec8...
+2024-12-03 10:54:27,400 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,400 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:54:27,400 - INFO - number of supporting files: 2
+2024-12-03 10:54:27,400 - INFO - supporting data file UUID: 5b507b3d-b6fc-4e13-9586-06113819d99f.
+2024-12-03 10:54:27,400 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz.
+2024-12-03 10:54:27,401 - INFO - assuming fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz is an FCIDUMP file.
+2024-12-03 10:54:27,405 - INFO - number of entries in Hamiltonian_features.csv:  88
+2024-12-03 10:54:27,405 - INFO - instance_data_object_uuid 5b507b3d-b6fc-4e13-9586-06113819d99f is already in the feature database.  Skipping it!
+2024-12-03 10:54:27,405 - INFO - supporting data file UUID: 7d37092e-ec2a-4cc0-b18a-211e358f2a3d.
+2024-12-03 10:54:27,405 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk.
+2024-12-03 10:54:27,405 - INFO - assuming c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:54:27,406 - INFO - task UUID: b1352b0c-aa96-4f58-a0e2-356d3c43c8a1...
+2024-12-03 10:54:27,406 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,407 - INFO - number of orbitals:  88
+2024-12-03 10:54:27,407 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:54:27,407 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:54:27,407 - INFO - moving on ...
+2024-12-03 10:54:27,407 - INFO - parsing ../problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json
+2024-12-03 10:54:27,407 - INFO - problem_instance UUID: e2212cdf-adef-454a-b218-05041d723c55
+2024-12-03 10:54:27,407 - INFO - problem_instance short name: MnO_0
+2024-12-03 10:54:27,407 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:54:27,407 - INFO - task UUID: f0ee8150-86e2-4f9e-ae35-95af38f3c69e...
+2024-12-03 10:54:27,408 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,408 - INFO - number of orbitals:  76
+2024-12-03 10:54:27,408 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:54:27,408 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:54:27,408 - INFO - moving on ...
+2024-12-03 10:54:27,408 - INFO - parsing ../problem_instances/problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json
+2024-12-03 10:54:27,409 - INFO - problem_instance UUID: 886ad5bf-d487-48c8-b08c-c9f82b84ed5d
+2024-12-03 10:54:27,409 - INFO - problem_instance short name: CuO_0
+2024-12-03 10:54:27,409 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:54:27,409 - INFO - task UUID: 37e1f17b-384d-423d-860b-c75b9dcff951...
+2024-12-03 10:54:27,410 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,410 - INFO - number of orbitals:  76
+2024-12-03 10:54:27,410 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:54:27,410 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:54:27,410 - INFO - moving on ...
+2024-12-03 10:54:27,410 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
+2024-12-03 10:54:27,410 - INFO - problem_instance UUID: 3aaf0bb4-b412-4746-922a-c380b4024d00
+2024-12-03 10:54:27,410 - INFO - problem_instance short name: planted_solution_0007
+2024-12-03 10:54:27,410 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:54:27,410 - INFO - task UUID: d3c058ec-9b13-4a9a-aba0-d3f19091c47b...
+2024-12-03 10:54:27,411 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,411 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:54:27,412 - INFO - number of supporting files: 1
+2024-12-03 10:54:27,412 - INFO - supporting data file UUID: c594d63e-29c7-462a-b385-f70c6d7d8350.
+2024-12-03 10:54:27,412 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz.
+2024-12-03 10:54:27,412 - INFO - assuming fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz is an FCIDUMP file.
+2024-12-03 10:54:27,416 - INFO - number of entries in Hamiltonian_features.csv:  88
+2024-12-03 10:54:27,416 - INFO - instance_data_object_uuid c594d63e-29c7-462a-b385-f70c6d7d8350 is already in the feature database.  Skipping it!
+2024-12-03 10:54:27,417 - INFO - parsing ../problem_instances/problem_instance.ozone.9560107e-f1ad-4480-aa51-ef03edda6e19.json
+2024-12-03 10:54:27,417 - INFO - problem_instance UUID: 9560107e-f1ad-4480-aa51-ef03edda6e19
+2024-12-03 10:54:27,417 - INFO - problem_instance short name: ozone
+2024-12-03 10:54:27,417 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-03 10:54:27,417 - INFO - task UUID: 881f5275-83eb-470c-80fe-eebb7ced30e9...
+2024-12-03 10:54:27,417 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:54:27,417 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:54:27,417 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:54:27,418 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,419 - INFO - number of orbitals:  42
+2024-12-03 10:54:27,419 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:54:27,419 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:54:27,419 - INFO - moving on ...
+2024-12-03 10:54:27,419 - INFO - task UUID: e0de65ed-e45e-46e0-a57b-c6ad4efbdafe...
+2024-12-03 10:54:27,419 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:54:27,419 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:54:27,419 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:54:27,420 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,421 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:54:27,421 - INFO - number of supporting files: 1
+2024-12-03 10:54:27,421 - INFO - supporting data file UUID: 598f7475-c056-4a46-8d20-5159c73e5d02.
+2024-12-03 10:54:27,421 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz.
+2024-12-03 10:54:27,421 - INFO - assuming FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz is an FCIDUMP file.
+2024-12-03 10:54:27,426 - INFO - number of entries in Hamiltonian_features.csv:  88
+2024-12-03 10:54:27,426 - INFO - instance_data_object_uuid 598f7475-c056-4a46-8d20-5159c73e5d02 is already in the feature database.  Skipping it!
+2024-12-03 10:54:27,426 - INFO - task UUID: 6918e02b-1e04-40bf-a800-1c9ed100d261...
+2024-12-03 10:54:27,426 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:54:27,426 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:54:27,426 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:54:27,427 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,428 - INFO - number of orbitals:  90
+2024-12-03 10:54:27,428 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:54:27,428 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:54:27,428 - INFO - moving on ...
+2024-12-03 10:54:27,428 - INFO - task UUID: a2ad41b8-37bb-44e1-be3e-df1052952e9c...
+2024-12-03 10:54:27,428 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:54:27,428 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:54:27,428 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:54:27,429 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,430 - INFO - number of orbitals:  42
+2024-12-03 10:54:27,430 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:54:27,430 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:54:27,430 - INFO - moving on ...
+2024-12-03 10:54:27,430 - INFO - task UUID: b4968ccd-6711-4173-8f80-f16094b3e0cd...
+2024-12-03 10:54:27,430 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:54:27,430 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:54:27,430 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:54:27,431 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,432 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:54:27,432 - INFO - number of supporting files: 1
+2024-12-03 10:54:27,432 - INFO - supporting data file UUID: 93698b08-3188-4961-b551-50ac2c1e62b3.
+2024-12-03 10:54:27,432 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz.
+2024-12-03 10:54:27,432 - INFO - assuming FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz is an FCIDUMP file.
+2024-12-03 10:54:27,436 - INFO - number of entries in Hamiltonian_features.csv:  88
+2024-12-03 10:54:27,437 - INFO - instance_data_object_uuid 93698b08-3188-4961-b551-50ac2c1e62b3 is already in the feature database.  Skipping it!
+2024-12-03 10:54:27,437 - INFO - task UUID: ee2925f1-a302-4c21-b33c-5cb30b10270f...
+2024-12-03 10:54:27,437 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:54:27,437 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:54:27,437 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:54:27,438 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,438 - INFO - number of orbitals:  90
+2024-12-03 10:54:27,439 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:54:27,439 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:54:27,439 - INFO - moving on ...
+2024-12-03 10:54:27,439 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
+2024-12-03 10:54:27,439 - INFO - problem_instance UUID: b57eb979-5c09-4974-97b4-5862e109a1ae
+2024-12-03 10:54:27,439 - INFO - problem_instance short name: planted_solution_0008
+2024-12-03 10:54:27,439 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:54:27,439 - INFO - task UUID: af56de36-35aa-44b9-8eb7-b9c1e8f7d0f3...
+2024-12-03 10:54:27,440 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,440 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:54:27,440 - INFO - number of supporting files: 1
+2024-12-03 10:54:27,440 - INFO - supporting data file UUID: 44060124-8f2d-4a91-80a9-5a29f0f4f716.
+2024-12-03 10:54:27,440 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz.
+2024-12-03 10:54:27,440 - INFO - assuming fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz is an FCIDUMP file.
+2024-12-03 10:54:27,445 - INFO - number of entries in Hamiltonian_features.csv:  88
+2024-12-03 10:54:27,445 - INFO - instance_data_object_uuid 44060124-8f2d-4a91-80a9-5a29f0f4f716 is already in the feature database.  Skipping it!
+2024-12-03 10:54:27,445 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
+2024-12-03 10:54:27,445 - INFO - problem_instance UUID: 7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13
+2024-12-03 10:54:27,445 - INFO - problem_instance short name: planted_solution_0005
+2024-12-03 10:54:27,445 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 10:54:27,445 - INFO - task UUID: a41a284c-7baa-438e-9323-532091c7a78f...
+2024-12-03 10:54:27,446 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,447 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:54:27,447 - INFO - number of supporting files: 1
+2024-12-03 10:54:27,447 - INFO - supporting data file UUID: 0ddeaaab-a6ef-436b-8189-290afa6408ea.
+2024-12-03 10:54:27,447 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz.
+2024-12-03 10:54:27,447 - INFO - assuming fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz is an FCIDUMP file.
+2024-12-03 10:54:27,451 - INFO - number of entries in Hamiltonian_features.csv:  88
+2024-12-03 10:54:27,452 - INFO - instance_data_object_uuid 0ddeaaab-a6ef-436b-8189-290afa6408ea is already in the feature database.  Skipping it!
+2024-12-03 10:54:27,452 - INFO - parsing ../problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-03 10:54:27,452 - INFO - problem_instance UUID: c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7
+2024-12-03 10:54:27,452 - INFO - problem_instance short name: Sc_1
+2024-12-03 10:54:27,452 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:54:27,452 - INFO - task UUID: ca6f7678-0952-4fe4-83fe-c4455a682132...
+2024-12-03 10:54:27,453 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,453 - INFO - number of orbitals:  54
+2024-12-03 10:54:27,453 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:54:27,453 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:54:27,453 - INFO - moving on ...
+2024-12-03 10:54:27,453 - INFO - task UUID: 10119019-eea2-45c9-a748-e206780c4235...
+2024-12-03 10:54:27,454 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,454 - INFO - number of orbitals:  135
+2024-12-03 10:54:27,455 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:54:27,455 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:54:27,455 - INFO - moving on ...
+2024-12-03 10:54:27,455 - INFO - task UUID: 78d5e5ba-0b2c-4cfe-92c5-f1c749150015...
+2024-12-03 10:54:27,456 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,456 - INFO - number of orbitals:  88
+2024-12-03 10:54:27,456 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:54:27,456 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:54:27,456 - INFO - moving on ...
+2024-12-03 10:54:27,456 - INFO - parsing ../problem_instances/problem_instance.cr_dimer.8ed1a800-a4c6-4bff-a6de-cb220554c42f.json
+2024-12-03 10:54:27,456 - INFO - problem_instance UUID: 8ed1a800-a4c6-4bff-a6de-cb220554c42f
+2024-12-03 10:54:27,456 - INFO - problem_instance short name: cr_dimer
+2024-12-03 10:54:27,456 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-03 10:54:27,456 - INFO - task UUID: 9030e9c9-0323-413c-a98e-aba16b180ba7...
+2024-12-03 10:54:27,456 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:54:27,456 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:54:27,456 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:54:27,457 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,458 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:54:27,458 - INFO - number of supporting files: 1
+2024-12-03 10:54:27,458 - INFO - supporting data file UUID: 3092dd74-660d-4c7a-9d43-16d1436e084b.
+2024-12-03 10:54:27,458 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz.
+2024-12-03 10:54:27,458 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz is an FCIDUMP file.
+2024-12-03 10:54:27,463 - INFO - number of entries in Hamiltonian_features.csv:  88
+2024-12-03 10:54:27,463 - INFO - instance_data_object_uuid 3092dd74-660d-4c7a-9d43-16d1436e084b is already in the feature database.  Skipping it!
+2024-12-03 10:54:27,463 - INFO - task UUID: c7c653b0-4440-4a36-a66b-8b81a9a351c7...
+2024-12-03 10:54:27,463 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:54:27,463 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:54:27,463 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:54:27,464 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,465 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:54:27,465 - INFO - number of supporting files: 1
+2024-12-03 10:54:27,465 - INFO - supporting data file UUID: 96843098-e69d-4d1f-8a88-5b24826f7390.
+2024-12-03 10:54:27,465 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz.
+2024-12-03 10:54:27,465 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz is an FCIDUMP file.
+2024-12-03 10:54:27,470 - INFO - number of entries in Hamiltonian_features.csv:  88
+2024-12-03 10:54:27,470 - INFO - instance_data_object_uuid 96843098-e69d-4d1f-8a88-5b24826f7390 is already in the feature database.  Skipping it!
+2024-12-03 10:54:27,470 - INFO - task UUID: 82f35801-6276-4090-a9aa-b821d94708d4...
+2024-12-03 10:54:27,470 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:54:27,470 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:54:27,470 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:54:27,472 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,472 - INFO - number of orbitals:  68
+2024-12-03 10:54:27,472 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:54:27,472 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:54:27,472 - INFO - moving on ...
+2024-12-03 10:54:27,472 - INFO - task UUID: 362386c9-f0c2-483e-a64d-52208ab9bbc1...
+2024-12-03 10:54:27,472 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:54:27,472 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:54:27,473 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:54:27,473 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,474 - INFO - number of orbitals:  76
+2024-12-03 10:54:27,474 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:54:27,474 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:54:27,474 - INFO - moving on ...
+2024-12-03 10:54:27,474 - INFO - task UUID: 61ad4cfe-b057-4dd8-bd06-ed56347745c1...
+2024-12-03 10:54:27,474 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:54:27,474 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:54:27,474 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:54:27,475 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,476 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:54:27,476 - INFO - number of supporting files: 1
+2024-12-03 10:54:27,476 - INFO - supporting data file UUID: cdf017c4-7c30-4274-9567-f5e55a6ba857.
+2024-12-03 10:54:27,476 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz.
+2024-12-03 10:54:27,476 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz is an FCIDUMP file.
+2024-12-03 10:54:27,481 - INFO - number of entries in Hamiltonian_features.csv:  88
+2024-12-03 10:54:27,481 - INFO - instance_data_object_uuid cdf017c4-7c30-4274-9567-f5e55a6ba857 is already in the feature database.  Skipping it!
+2024-12-03 10:54:27,481 - INFO - task UUID: fc25a232-d249-4e1c-a9ec-360cab33f779...
+2024-12-03 10:54:27,481 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:54:27,481 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:54:27,481 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:54:27,482 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,483 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:54:27,483 - INFO - number of supporting files: 1
+2024-12-03 10:54:27,483 - INFO - supporting data file UUID: d9341cde-90e8-4d1e-beb2-4e40246d31ce.
+2024-12-03 10:54:27,483 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz.
+2024-12-03 10:54:27,483 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz is an FCIDUMP file.
+2024-12-03 10:54:27,487 - INFO - number of entries in Hamiltonian_features.csv:  88
+2024-12-03 10:54:27,488 - INFO - instance_data_object_uuid d9341cde-90e8-4d1e-beb2-4e40246d31ce is already in the feature database.  Skipping it!
+2024-12-03 10:54:27,488 - INFO - task UUID: b99ec02f-b46a-43fe-8a87-1b3286e072d8...
+2024-12-03 10:54:27,488 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:54:27,488 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:54:27,488 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:54:27,489 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,490 - INFO - number of orbitals:  68
+2024-12-03 10:54:27,490 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:54:27,490 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:54:27,490 - INFO - moving on ...
+2024-12-03 10:54:27,490 - INFO - task UUID: 8874bf11-f594-41df-b8a0-d2a7441904a1...
+2024-12-03 10:54:27,490 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:54:27,490 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:54:27,490 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:54:27,491 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,491 - INFO - number of orbitals:  76
+2024-12-03 10:54:27,492 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:54:27,492 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:54:27,492 - INFO - moving on ...
+2024-12-03 10:54:27,492 - INFO - task UUID: 202e6184-1e7d-4c02-a82a-f588b6abf809...
+2024-12-03 10:54:27,492 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:54:27,492 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:54:27,492 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:54:27,493 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,493 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:54:27,494 - INFO - number of supporting files: 1
+2024-12-03 10:54:27,494 - INFO - supporting data file UUID: 67acc90d-1a9e-49a7-98a1-8ca643dca272.
+2024-12-03 10:54:27,494 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz.
+2024-12-03 10:54:27,494 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz is an FCIDUMP file.
+2024-12-03 10:54:27,498 - INFO - number of entries in Hamiltonian_features.csv:  88
+2024-12-03 10:54:27,498 - INFO - instance_data_object_uuid 67acc90d-1a9e-49a7-98a1-8ca643dca272 is already in the feature database.  Skipping it!
+2024-12-03 10:54:27,498 - INFO - task UUID: 7c8f0a36-cda5-4b33-bb46-4e58a15b37a1...
+2024-12-03 10:54:27,498 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:54:27,499 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:54:27,499 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:54:27,500 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,500 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:54:27,500 - INFO - number of supporting files: 1
+2024-12-03 10:54:27,500 - INFO - supporting data file UUID: 01d526fb-276e-4369-85d4-66a553a1d02e.
+2024-12-03 10:54:27,500 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz.
+2024-12-03 10:54:27,500 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz is an FCIDUMP file.
+2024-12-03 10:54:27,505 - INFO - number of entries in Hamiltonian_features.csv:  88
+2024-12-03 10:54:27,505 - INFO - instance_data_object_uuid 01d526fb-276e-4369-85d4-66a553a1d02e is already in the feature database.  Skipping it!
+2024-12-03 10:54:27,505 - INFO - task UUID: cbab5937-5e2f-4f3f-819e-ede8b66d7238...
+2024-12-03 10:54:27,505 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:54:27,505 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:54:27,505 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:54:27,506 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,507 - INFO - number of orbitals:  68
+2024-12-03 10:54:27,507 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:54:27,507 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:54:27,507 - INFO - moving on ...
+2024-12-03 10:54:27,507 - INFO - task UUID: c28e09e1-5983-42f7-9ecb-b271438ebcc8...
+2024-12-03 10:54:27,507 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:54:27,507 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:54:27,507 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:54:27,508 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,509 - INFO - number of orbitals:  76
+2024-12-03 10:54:27,509 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:54:27,509 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:54:27,509 - INFO - moving on ...
+2024-12-03 10:54:27,509 - INFO - parsing ../problem_instances/problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json
+2024-12-03 10:54:27,509 - INFO - problem_instance UUID: 02a8c4e9-9d15-4742-b4cc-7f47f69da0e5
+2024-12-03 10:54:27,509 - INFO - problem_instance short name: Cr_1
+2024-12-03 10:54:27,509 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:54:27,509 - INFO - task UUID: b24b71b9-971a-4aca-9fc0-7198d16ca9ed...
+2024-12-03 10:54:27,510 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,511 - INFO - number of orbitals:  54
+2024-12-03 10:54:27,511 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:54:27,511 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:54:27,511 - INFO - moving on ...
+2024-12-03 10:54:27,511 - INFO - task UUID: e604a906-55fa-4b3f-bf17-c24a30312b84...
+2024-12-03 10:54:27,512 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,512 - INFO - number of orbitals:  135
+2024-12-03 10:54:27,512 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:54:27,512 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:54:27,512 - INFO - moving on ...
+2024-12-03 10:54:27,512 - INFO - task UUID: f4b120e9-acd0-4c7c-89e2-cc082f52f5cf...
+2024-12-03 10:54:27,513 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,513 - INFO - number of orbitals:  88
+2024-12-03 10:54:27,513 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:54:27,513 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:54:27,513 - INFO - moving on ...
+2024-12-03 10:54:27,513 - INFO - parsing ../problem_instances/problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json
+2024-12-03 10:54:27,514 - INFO - problem_instance UUID: 05abb33d-ecea-406f-8832-31a814b26dfd
+2024-12-03 10:54:27,514 - INFO - problem_instance short name: Fe_0
+2024-12-03 10:54:27,514 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:54:27,514 - INFO - task UUID: 5b8f4746-a08b-4ec5-92e2-ce55cc2fdb75...
+2024-12-03 10:54:27,515 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,515 - INFO - number of orbitals:  54
+2024-12-03 10:54:27,515 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:54:27,515 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:54:27,515 - INFO - moving on ...
+2024-12-03 10:54:27,515 - INFO - task UUID: c63f5f9b-ee73-4887-949b-dd1e74c31874...
+2024-12-03 10:54:27,516 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,516 - INFO - number of orbitals:  88
+2024-12-03 10:54:27,516 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:54:27,516 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:54:27,516 - INFO - moving on ...
+2024-12-03 10:54:27,516 - INFO - parsing ../problem_instances/problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
+2024-12-03 10:54:27,516 - INFO - problem_instance UUID: 664ec8e4-09d5-41cc-6266-ddb26219366f
+2024-12-03 10:54:27,517 - INFO - problem_instance short name: mo_n2
+2024-12-03 10:54:27,517 - INFO - contains 4 associated tasks (Hamiltonians).
+2024-12-03 10:54:27,517 - INFO - task UUID: 00ba4917-d66a-4335-819f-43390dfc9929...
+2024-12-03 10:54:27,517 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:54:27,517 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:54:27,517 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:54:27,518 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,518 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:54:27,518 - INFO - number of supporting files: 1
+2024-12-03 10:54:27,518 - INFO - supporting data file UUID: 23aa47ca-9afe-4086-bd97-75de310e033e.
+2024-12-03 10:54:27,519 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz.
+2024-12-03 10:54:27,519 - INFO - assuming fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz is an FCIDUMP file.
+2024-12-03 10:54:27,523 - INFO - number of entries in Hamiltonian_features.csv:  88
+2024-12-03 10:54:27,523 - INFO - instance_data_object_uuid 23aa47ca-9afe-4086-bd97-75de310e033e is already in the feature database.  Skipping it!
+2024-12-03 10:54:27,523 - INFO - task UUID: b9cc699a-80f8-4280-9731-23dee4d5a6a5...
+2024-12-03 10:54:27,523 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:54:27,523 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:54:27,524 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:54:27,524 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,525 - INFO - number of orbitals:  46
+2024-12-03 10:54:27,525 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:54:27,525 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:54:27,525 - INFO - moving on ...
+2024-12-03 10:54:27,525 - INFO - task UUID: dfd78a05-437d-4667-88d7-7e2a3384b816...
+2024-12-03 10:54:27,525 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:54:27,525 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:54:27,525 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:54:27,526 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,527 - INFO - number of orbitals:  46
+2024-12-03 10:54:27,527 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:54:27,527 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:54:27,527 - INFO - moving on ...
+2024-12-03 10:54:27,527 - INFO - task UUID: 35c1aee4-4ef3-4e18-bc2a-377cf45e8fa1...
+2024-12-03 10:54:27,527 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:54:27,527 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:54:27,527 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:54:27,528 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,529 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:54:27,529 - INFO - number of supporting files: 1
+2024-12-03 10:54:27,529 - INFO - supporting data file UUID: 77c12db8-c32e-4f88-8552-9762a0fff763.
+2024-12-03 10:54:27,529 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz.
+2024-12-03 10:54:27,529 - INFO - assuming fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz is an FCIDUMP file.
+2024-12-03 10:54:27,533 - INFO - number of entries in Hamiltonian_features.csv:  88
+2024-12-03 10:54:27,534 - INFO - instance_data_object_uuid 77c12db8-c32e-4f88-8552-9762a0fff763 is already in the feature database.  Skipping it!
+2024-12-03 10:54:27,534 - INFO - parsing ../problem_instances/problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json
+2024-12-03 10:54:27,534 - INFO - problem_instance UUID: 68f1a091-8652-4095-ba31-56f0e02e27d3
+2024-12-03 10:54:27,534 - INFO - problem_instance short name: si_o_0
+2024-12-03 10:54:27,534 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:54:27,534 - INFO - task UUID: 88a6b9fd-e159-4059-9ee5-ba718fd624dc...
+2024-12-03 10:54:27,535 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,535 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:54:27,535 - INFO - number of supporting files: 2
+2024-12-03 10:54:27,535 - INFO - supporting data file UUID: ab244b36-ab52-4cce-b50a-2b04d8c548e7.
+2024-12-03 10:54:27,535 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz.
+2024-12-03 10:54:27,535 - INFO - assuming fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz is an FCIDUMP file.
+2024-12-03 10:54:27,540 - INFO - number of entries in Hamiltonian_features.csv:  88
+2024-12-03 10:54:27,540 - INFO - instance_data_object_uuid ab244b36-ab52-4cce-b50a-2b04d8c548e7 is already in the feature database.  Skipping it!
+2024-12-03 10:54:27,540 - INFO - supporting data file UUID: c2098b79-b369-4b4b-be59-d4e3953debbd.
+2024-12-03 10:54:27,540 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk.
+2024-12-03 10:54:27,540 - INFO - assuming si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:54:27,540 - INFO - task UUID: cca08104-f5f6-407f-9c62-faadc8f29bec...
+2024-12-03 10:54:27,541 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,542 - INFO - number of orbitals:  114
+2024-12-03 10:54:27,542 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:54:27,542 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:54:27,542 - INFO - moving on ...
+2024-12-03 10:54:27,542 - INFO - task UUID: 8aa559b0-3aae-4850-a2d7-14e037ce26c0...
+2024-12-03 10:54:27,543 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,543 - INFO - number of orbitals:  64
+2024-12-03 10:54:27,543 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:54:27,543 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:54:27,543 - INFO - moving on ...
+2024-12-03 10:54:27,543 - INFO - parsing ../problem_instances/problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json
+2024-12-03 10:54:27,543 - INFO - problem_instance UUID: 6d355019-13aa-41fc-a530-31d5f968ba22
+2024-12-03 10:54:27,543 - INFO - problem_instance short name: li_h_0
+2024-12-03 10:54:27,543 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:54:27,543 - INFO - task UUID: 92917287-d937-410c-bb70-c1f34224fab7...
+2024-12-03 10:54:27,544 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,544 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:54:27,545 - INFO - number of supporting files: 2
+2024-12-03 10:54:27,545 - INFO - supporting data file UUID: 9c6f0876-5690-4391-a98c-0347d111257e.
+2024-12-03 10:54:27,545 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz.
+2024-12-03 10:54:27,545 - INFO - assuming fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz is an FCIDUMP file.
+2024-12-03 10:54:27,549 - INFO - number of entries in Hamiltonian_features.csv:  88
+2024-12-03 10:54:27,550 - INFO - instance_data_object_uuid 9c6f0876-5690-4391-a98c-0347d111257e is already in the feature database.  Skipping it!
+2024-12-03 10:54:27,550 - INFO - supporting data file UUID: 0be93350-ebd5-4fd0-bbbe-029a7cc7681b.
+2024-12-03 10:54:27,550 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk.
+2024-12-03 10:54:27,550 - INFO - assuming li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:54:27,550 - INFO - task UUID: 13b4bdcc-1cef-419a-92b1-156febff71d4...
+2024-12-03 10:54:27,551 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,551 - INFO - number of orbitals:  85
+2024-12-03 10:54:27,551 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:54:27,551 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:54:27,551 - INFO - moving on ...
+2024-12-03 10:54:27,551 - INFO - task UUID: d15db194-aa2d-4de9-8f86-fcffeb82f38b...
+2024-12-03 10:54:27,552 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,553 - INFO - number of orbitals:  44
+2024-12-03 10:54:27,553 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:54:27,553 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:54:27,553 - INFO - moving on ...
+2024-12-03 10:54:27,553 - INFO - parsing ../problem_instances/problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
+2024-12-03 10:54:27,553 - INFO - problem_instance UUID: 90d4e4fc-1216-4846-b45f-198c0530e29b
+2024-12-03 10:54:27,553 - INFO - problem_instance short name: mo2_n2
+2024-12-03 10:54:27,553 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:54:27,553 - INFO - task UUID: e3a07092-d1e5-4867-a4d7-d0258f9df6db...
+2024-12-03 10:54:27,553 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:54:27,553 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:54:27,553 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:54:27,554 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,555 - INFO - number of orbitals:  69
+2024-12-03 10:54:27,555 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:54:27,555 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:54:27,555 - INFO - moving on ...
+2024-12-03 10:54:27,555 - INFO - task UUID: 138733f0-08f5-4077-b848-813c8ec53c79...
+2024-12-03 10:54:27,555 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:54:27,555 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:54:27,555 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:54:27,556 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,557 - INFO - number of orbitals:  70
+2024-12-03 10:54:27,557 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:54:27,557 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:54:27,557 - INFO - moving on ...
+2024-12-03 10:54:27,557 - INFO - task UUID: 79b74ad4-afa8-458f-87a3-a5ec339056c6...
+2024-12-03 10:54:27,557 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 10:54:27,557 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 10:54:27,557 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 10:54:27,558 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,559 - INFO - number of orbitals:  69
+2024-12-03 10:54:27,559 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:54:27,559 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:54:27,559 - INFO - moving on ...
+2024-12-03 10:54:27,559 - INFO - parsing ../problem_instances/problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json
+2024-12-03 10:54:27,559 - INFO - problem_instance UUID: 9bd9cde6-6daa-441a-984e-ae1c1c051e91
+2024-12-03 10:54:27,559 - INFO - problem_instance short name: n2_0
+2024-12-03 10:54:27,559 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 10:54:27,559 - INFO - task UUID: b9c35349-927d-47d5-8e0c-e054bbf4e4e0...
+2024-12-03 10:54:27,561 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,561 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:54:27,561 - INFO - number of supporting files: 2
+2024-12-03 10:54:27,561 - INFO - supporting data file UUID: 60c52c22-d27a-4544-8b9c-6022507611f9.
+2024-12-03 10:54:27,561 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz.
+2024-12-03 10:54:27,561 - INFO - assuming fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz is an FCIDUMP file.
+2024-12-03 10:54:27,565 - INFO - number of entries in Hamiltonian_features.csv:  88
+2024-12-03 10:54:27,566 - INFO - instance_data_object_uuid 60c52c22-d27a-4544-8b9c-6022507611f9 is already in the feature database.  Skipping it!
+2024-12-03 10:54:27,566 - INFO - supporting data file UUID: a107e4ce-0b43-437a-8c59-c2c249d1798d.
+2024-12-03 10:54:27,566 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk.
+2024-12-03 10:54:27,566 - INFO - assuming n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 10:54:27,566 - INFO - task UUID: 9eed79e4-b195-4474-b280-fe9166a7a241...
+2024-12-03 10:54:27,567 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,567 - INFO - number of orbitals:  110
+2024-12-03 10:54:27,567 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:54:27,567 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:54:27,567 - INFO - moving on ...
+2024-12-03 10:54:27,567 - INFO - task UUID: 666185aa-b65d-4f73-8846-ae9693388d9d...
+2024-12-03 10:54:27,568 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,568 - INFO - number of orbitals:  60
+2024-12-03 10:54:27,569 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 10:54:27,569 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 10:54:27,569 - INFO - moving on ...
+2024-12-03 10:54:27,569 - INFO - parsing ../problem_instances/problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json
+2024-12-03 10:54:27,569 - INFO - problem_instance UUID: cc7044d7-28e0-4fe2-bd6b-c9c758da4776
+2024-12-03 10:54:27,569 - INFO - problem_instance short name: h2_o2_0
+2024-12-03 10:54:27,569 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 10:54:27,569 - INFO - task UUID: 85743547-31ba-48ff-b854-220e4b9b620f...
+2024-12-03 10:54:27,570 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 10:54:27,570 - INFO - attempting to process the Hamiltonian...
+2024-12-03 10:54:27,570 - INFO - number of supporting files: 2
+2024-12-03 10:54:27,570 - INFO - supporting data file UUID: 459b2739-8810-4cd9-82c4-4285c36a0193.
+2024-12-03 10:54:27,570 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz.
+2024-12-03 10:54:27,570 - INFO - assuming fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz is an FCIDUMP file.
+2024-12-03 10:54:27,575 - INFO - number of entries in Hamiltonian_features.csv:  88
+2024-12-03 10:54:27,575 - INFO - did NOT find instance_data_object_uuid 459b2739-8810-4cd9-82c4-4285c36a0193 in database.
+2024-12-03 10:54:27,575 - INFO - Processing instance_data_object_uuid 459b2739-8810-4cd9-82c4-4285c36a0193 ...
+2024-12-03 10:54:27,575 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz...
+2024-12-03 10:54:27,618 - INFO - Connected (version 2.0, client 0)
+2024-12-03 10:54:28,133 - INFO - Authentication (publickey) successful!
+2024-12-03 10:54:28,155 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 10:54:28,435 - INFO - [chan 0] sftp session closed.
+2024-12-03 10:54:28,436 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 10:54:28,436 - INFO - decompressing file fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz...
+2024-12-03 10:54:28,620 - INFO - this script has been running for 0.87 hours.
+2024-12-03 10:54:28,620 - INFO - ===============================================
+2024-12-03 10:54:28,620 - INFO - calculating Hamiltonian features...
+2024-12-03 10:54:28,620 - INFO - reading data from fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193
+2024-12-03 10:54:29,865 - INFO - finished reading FCIDUMP data.
+2024-12-03 10:54:29,865 - INFO - data['NORB']: 38
+2024-12-03 10:54:29,866 - INFO - len(data['H1']): 38
+2024-12-03 10:54:29,866 - INFO - ao2mo.restore...
+2024-12-03 10:54:29,869 - INFO - done.
+2024-12-03 10:54:29,869 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 10:54:29,869 - INFO - done.
+2024-12-03 10:54:29,869 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 11:02:28,123 - INFO - done.
+2024-12-03 11:02:28,123 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 11:02:53,141 - INFO - done.
+2024-12-03 11:02:53,141 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 11:02:55,409 - INFO - done.
+2024-12-03 11:02:55,409 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 11:02:55,635 - INFO - done.
+2024-12-03 11:02:55,636 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 11:02:55,636 - INFO - done.
+2024-12-03 11:02:55,637 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 11:02:55,638 - INFO - done.
+2024-12-03 11:02:55,915 - INFO - Hamiltonian features calculation run time (seconds): 507.294464
+2024-12-03 11:02:55,916 - INFO - wrote df_eigs to file: df_eigs.459b2739-8810-4cd9-82c4-4285c36a0193.bin
+2024-12-03 11:02:55,917 - INFO - deleting file fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.
+2024-12-03 11:02:55,921 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 11:02:55,926 - INFO - this script has been running for 1.01 hours.
+2024-12-03 11:02:55,926 - INFO - supporting data file UUID: ba9db214-256b-4302-9fc3-53c07a2a38f7.
+2024-12-03 11:02:55,927 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk.
+2024-12-03 11:02:55,927 - INFO - assuming h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 11:02:55,928 - INFO - task UUID: ae328238-7f54-43e2-bf9a-01c60563e578...
+2024-12-03 11:02:55,929 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:02:55,930 - INFO - number of orbitals:  88
+2024-12-03 11:02:55,930 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 11:02:55,931 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:02:55,931 - INFO - moving on ...
+2024-12-03 11:02:55,932 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
+2024-12-03 11:02:55,932 - INFO - problem_instance UUID: 3d3b9e8a-7842-4ca1-bd82-eddb9804972d
+2024-12-03 11:02:55,933 - INFO - problem_instance short name: planted_solution_0001
+2024-12-03 11:02:55,933 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 11:02:55,933 - INFO - task UUID: be3812d3-5975-4736-8a23-96d64e50e66a...
+2024-12-03 11:02:55,935 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:02:55,935 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:02:55,936 - INFO - number of supporting files: 1
+2024-12-03 11:02:55,936 - INFO - supporting data file UUID: 3add17d8-cb86-4ae5-8474-96d272269d80.
+2024-12-03 11:02:55,936 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz.
+2024-12-03 11:02:55,936 - INFO - assuming fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz is an FCIDUMP file.
+2024-12-03 11:02:55,940 - INFO - number of entries in Hamiltonian_features.csv:  89
+2024-12-03 11:02:55,941 - INFO - instance_data_object_uuid 3add17d8-cb86-4ae5-8474-96d272269d80 is already in the feature database.  Skipping it!
+2024-12-03 11:02:55,941 - INFO - parsing ../problem_instances/problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json
+2024-12-03 11:02:55,941 - INFO - problem_instance UUID: 18e1973e-d6cf-48d6-9ca4-c1af21ff7c98
+2024-12-03 11:02:55,941 - INFO - problem_instance short name: V_1
+2024-12-03 11:02:55,941 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 11:02:55,941 - INFO - task UUID: 6d0f8edd-507f-43d5-9960-9ad49532ee42...
+2024-12-03 11:02:55,942 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:02:55,943 - INFO - number of orbitals:  54
+2024-12-03 11:02:55,943 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 11:02:55,943 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:02:55,943 - INFO - moving on ...
+2024-12-03 11:02:55,943 - INFO - task UUID: 106deaf8-422f-4e06-bf25-6191abd6eecf...
+2024-12-03 11:02:55,944 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:02:55,944 - INFO - number of orbitals:  88
+2024-12-03 11:02:55,944 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 11:02:55,944 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:02:55,944 - INFO - moving on ...
+2024-12-03 11:02:55,944 - INFO - parsing ../problem_instances/problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json
+2024-12-03 11:02:55,944 - INFO - problem_instance UUID: 1c3155e0-3679-4eff-bed0-57a1082672c3
+2024-12-03 11:02:55,945 - INFO - problem_instance short name: c_o_0
+2024-12-03 11:02:55,945 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 11:02:55,945 - INFO - task UUID: 02588640-a5ae-48e6-b28b-f6759886ab70...
+2024-12-03 11:02:55,945 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:02:55,946 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:02:55,946 - INFO - number of supporting files: 2
+2024-12-03 11:02:55,946 - INFO - supporting data file UUID: 5de3dbbd-1d79-45c9-ac75-4140ae123baa.
+2024-12-03 11:02:55,946 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz.
+2024-12-03 11:02:55,946 - INFO - assuming fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz is an FCIDUMP file.
+2024-12-03 11:02:55,950 - INFO - number of entries in Hamiltonian_features.csv:  89
+2024-12-03 11:02:55,951 - INFO - instance_data_object_uuid 5de3dbbd-1d79-45c9-ac75-4140ae123baa is already in the feature database.  Skipping it!
+2024-12-03 11:02:55,951 - INFO - supporting data file UUID: b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.
+2024-12-03 11:02:55,951 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk.
+2024-12-03 11:02:55,951 - INFO - assuming c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 11:02:55,951 - INFO - task UUID: 7ea61c79-c0e5-453b-8fd0-b176cb8821a7...
+2024-12-03 11:02:55,952 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:02:55,952 - INFO - number of orbitals:  110
+2024-12-03 11:02:55,952 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 11:02:55,952 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:02:55,952 - INFO - moving on ...
+2024-12-03 11:02:55,952 - INFO - task UUID: a92f6594-5ccc-4385-9cb5-8c21b4407dcf...
+2024-12-03 11:02:55,953 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:02:55,954 - INFO - number of orbitals:  60
+2024-12-03 11:02:55,954 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 11:02:55,954 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:02:55,954 - INFO - moving on ...
+2024-12-03 11:02:55,954 - INFO - parsing ../problem_instances/problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json
+2024-12-03 11:02:55,954 - INFO - problem_instance UUID: 5524b5e5-adba-4322-9808-69e75e4335b2
+2024-12-03 11:02:55,954 - INFO - problem_instance short name: h3_c_o_h_0
+2024-12-03 11:02:55,954 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 11:02:55,954 - INFO - task UUID: fc3586af-0290-4a4a-81e1-422a1d331a09...
+2024-12-03 11:02:55,955 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:02:55,956 - INFO - number of orbitals:  48
+2024-12-03 11:02:55,956 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 11:02:55,956 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:02:55,956 - INFO - moving on ...
+2024-12-03 11:02:55,956 - INFO - task UUID: 7ecc9a42-2b18-4179-81ec-583598fa579b...
+2024-12-03 11:02:55,957 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:02:55,957 - INFO - number of orbitals:  116
+2024-12-03 11:02:55,957 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 11:02:55,957 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:02:55,957 - INFO - moving on ...
+2024-12-03 11:02:55,957 - INFO - parsing ../problem_instances/problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json
+2024-12-03 11:02:55,958 - INFO - problem_instance UUID: 127cfea5-8a7d-45a0-9012-949816a0b8d9
+2024-12-03 11:02:55,958 - INFO - problem_instance short name: n_h3_0
+2024-12-03 11:02:55,958 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 11:02:55,958 - INFO - task UUID: 77c3a92c-066c-4043-a4a1-5e8324014d0b...
+2024-12-03 11:02:55,959 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:02:55,959 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:02:55,959 - INFO - number of supporting files: 2
+2024-12-03 11:02:55,959 - INFO - supporting data file UUID: 9820e181-088a-4b00-8a14-8cafb952ccdd.
+2024-12-03 11:02:55,959 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz.
+2024-12-03 11:02:55,959 - INFO - assuming fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz is an FCIDUMP file.
+2024-12-03 11:02:55,964 - INFO - number of entries in Hamiltonian_features.csv:  89
+2024-12-03 11:02:55,964 - INFO - instance_data_object_uuid 9820e181-088a-4b00-8a14-8cafb952ccdd is already in the feature database.  Skipping it!
+2024-12-03 11:02:55,964 - INFO - supporting data file UUID: e3cda046-ae0d-47d9-b012-7f1e5f632f71.
+2024-12-03 11:02:55,964 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk.
+2024-12-03 11:02:55,964 - INFO - assuming n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 11:02:55,964 - INFO - task UUID: 1094e868-f84e-403b-9b54-50802b1cdb60...
+2024-12-03 11:02:55,965 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:02:55,965 - INFO - number of orbitals:  72
+2024-12-03 11:02:55,965 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 11:02:55,965 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:02:55,965 - INFO - moving on ...
+2024-12-03 11:02:55,965 - INFO - parsing ../problem_instances/problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json
+2024-12-03 11:02:55,965 - INFO - problem_instance UUID: 9b8083ab-ea59-47db-894c-95a0d2ba3cb6
+2024-12-03 11:02:55,966 - INFO - problem_instance short name: h2_o_0
+2024-12-03 11:02:55,966 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 11:02:55,966 - INFO - task UUID: 80d75334-b878-41ec-99a8-b21277f3df60...
+2024-12-03 11:02:55,967 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:02:55,967 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:02:55,967 - INFO - number of supporting files: 2
+2024-12-03 11:02:55,967 - INFO - supporting data file UUID: 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.
+2024-12-03 11:02:55,967 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz.
+2024-12-03 11:02:55,967 - INFO - assuming fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz is an FCIDUMP file.
+2024-12-03 11:02:55,972 - INFO - number of entries in Hamiltonian_features.csv:  89
+2024-12-03 11:02:55,972 - INFO - instance_data_object_uuid 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17 is already in the feature database.  Skipping it!
+2024-12-03 11:02:55,972 - INFO - supporting data file UUID: 3a9877c5-bdd8-42e6-82de-5017afd0758b.
+2024-12-03 11:02:55,972 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk.
+2024-12-03 11:02:55,972 - INFO - assuming h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 11:02:55,972 - INFO - task UUID: 5e576716-0df8-4712-8f03-ea1ac3808e35...
+2024-12-03 11:02:55,973 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:02:55,973 - INFO - number of orbitals:  115
+2024-12-03 11:02:55,973 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 11:02:55,973 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:02:55,973 - INFO - moving on ...
+2024-12-03 11:02:55,973 - INFO - task UUID: 4e395cc5-b5d2-4b82-95a2-1276262386c8...
+2024-12-03 11:02:55,974 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:02:55,975 - INFO - number of orbitals:  58
+2024-12-03 11:02:55,975 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 11:02:55,975 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:02:55,975 - INFO - moving on ...
+2024-12-03 11:02:55,975 - INFO - parsing ../problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json
+2024-12-03 11:02:55,975 - INFO - problem_instance UUID: b1c5ac4e-9b94-4e89-9557-da2026933172
+2024-12-03 11:02:55,975 - INFO - problem_instance short name: c2_h6_0
+2024-12-03 11:02:55,975 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 11:02:55,975 - INFO - task UUID: 15a25e30-cba9-4f63-80a6-ef95a8c79d41...
+2024-12-03 11:02:55,976 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:02:55,976 - INFO - number of orbitals:  58
+2024-12-03 11:02:55,976 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 11:02:55,976 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:02:55,976 - INFO - moving on ...
+2024-12-03 11:02:55,976 - INFO - parsing ../problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json
+2024-12-03 11:02:55,977 - INFO - problem_instance UUID: b8fe08a4-82fe-4636-9812-b1e0666f95b5
+2024-12-03 11:02:55,977 - INFO - problem_instance short name: Cr_0
+2024-12-03 11:02:55,977 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 11:02:55,977 - INFO - task UUID: 5d85532e-9116-48a1-9810-7925c9ed9c57...
+2024-12-03 11:02:55,978 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:02:55,978 - INFO - number of orbitals:  54
+2024-12-03 11:02:55,978 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 11:02:55,978 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:02:55,978 - INFO - moving on ...
+2024-12-03 11:02:55,978 - INFO - task UUID: 35b59fd4-e046-4d69-ba52-4b94a7777ac3...
+2024-12-03 11:02:55,979 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:02:55,979 - INFO - number of orbitals:  88
+2024-12-03 11:02:55,979 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 11:02:55,979 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:02:55,979 - INFO - moving on ...
+2024-12-03 11:02:55,979 - INFO - parsing ../problem_instances/problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json
+2024-12-03 11:02:55,979 - INFO - problem_instance UUID: 8846a90e-96cb-4bc3-ad06-5388212f728e
+2024-12-03 11:02:55,979 - INFO - problem_instance short name: h_c_n_0
+2024-12-03 11:02:55,980 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 11:02:55,980 - INFO - task UUID: 94db0c2c-89f6-4c3d-b886-a3a6a2bdad1d...
+2024-12-03 11:02:55,981 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:02:55,981 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:02:55,981 - INFO - number of supporting files: 2
+2024-12-03 11:02:55,981 - INFO - supporting data file UUID: 8ab023ed-7cdf-49e6-87d9-369a13f2ac82.
+2024-12-03 11:02:55,981 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz.
+2024-12-03 11:02:55,981 - INFO - assuming fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz is an FCIDUMP file.
+2024-12-03 11:02:55,986 - INFO - number of entries in Hamiltonian_features.csv:  89
+2024-12-03 11:02:55,986 - INFO - instance_data_object_uuid 8ab023ed-7cdf-49e6-87d9-369a13f2ac82 is already in the feature database.  Skipping it!
+2024-12-03 11:02:55,986 - INFO - supporting data file UUID: 46053168-a236-4e18-a305-965bdce3e019.
+2024-12-03 11:02:55,986 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk.
+2024-12-03 11:02:55,986 - INFO - assuming h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 11:02:55,986 - INFO - task UUID: c5ef4702-fc8d-4168-b594-8d5872fdb523...
+2024-12-03 11:02:55,987 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:02:55,988 - INFO - number of orbitals:  74
+2024-12-03 11:02:55,988 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 11:02:55,988 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:02:55,988 - INFO - moving on ...
+2024-12-03 11:02:55,988 - INFO - parsing ../problem_instances/problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json
+2024-12-03 11:02:55,988 - INFO - problem_instance UUID: bcc86483-2a7e-4271-b6fc-238ef5e682f6
+2024-12-03 11:02:55,988 - INFO - problem_instance short name: VO_0
+2024-12-03 11:02:55,988 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 11:02:55,988 - INFO - task UUID: 63c089b2-1940-4301-89d6-93ecc98c07f1...
+2024-12-03 11:02:55,989 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:02:55,989 - INFO - number of orbitals:  76
+2024-12-03 11:02:55,989 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 11:02:55,990 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:02:55,990 - INFO - moving on ...
+2024-12-03 11:02:55,990 - INFO - parsing ../problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json
+2024-12-03 11:02:55,990 - INFO - problem_instance UUID: 3987b2dd-25bc-44e2-b516-dbc3f670a9c3
+2024-12-03 11:02:55,990 - INFO - problem_instance short name: c_o2_0
+2024-12-03 11:02:55,990 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 11:02:55,990 - INFO - task UUID: 615c9d78-2b84-4c7b-ab6b-ba05b188f50a...
+2024-12-03 11:02:55,991 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:02:55,991 - INFO - number of orbitals:  42
+2024-12-03 11:02:55,991 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 11:02:55,991 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:02:55,991 - INFO - moving on ...
+2024-12-03 11:02:55,991 - INFO - task UUID: a091c1a1-bde2-4a83-bf58-5010f7a8e1d4...
+2024-12-03 11:02:55,992 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:02:55,993 - INFO - number of orbitals:  90
+2024-12-03 11:02:55,993 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 11:02:55,993 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:02:55,993 - INFO - moving on ...
+2024-12-03 11:02:55,993 - INFO - parsing ../problem_instances/problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json
+2024-12-03 11:02:55,993 - INFO - problem_instance UUID: 9fbd9b4c-5ea9-4095-af7b-7d4491399e42
+2024-12-03 11:02:55,993 - INFO - problem_instance short name: c2_h4_0
+2024-12-03 11:02:55,993 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 11:02:55,993 - INFO - task UUID: 26423f2e-e3e1-4bbb-b2ff-52bdae87d65b...
+2024-12-03 11:02:55,994 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:02:55,994 - INFO - number of orbitals:  48
+2024-12-03 11:02:55,994 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 11:02:55,994 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:02:55,995 - INFO - moving on ...
+2024-12-03 11:02:55,995 - INFO - task UUID: 9757b7c2-d420-4ebb-8da7-38238951a5ca...
+2024-12-03 11:02:55,996 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:02:55,996 - INFO - number of orbitals:  116
+2024-12-03 11:02:55,996 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-03 11:02:55,996 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:02:55,996 - INFO - moving on ...
+2024-12-03 11:02:55,996 - INFO - parsing ../problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json
+2024-12-03 11:02:55,996 - INFO - problem_instance UUID: 0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57
+2024-12-03 11:02:55,996 - INFO - problem_instance short name: p_h3_0
+2024-12-03 11:02:55,996 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 11:02:55,996 - INFO - task UUID: af399f2b-a4f8-4fec-aca2-7c126ed989a5...
+2024-12-03 11:02:55,997 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:02:55,998 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:02:55,998 - INFO - number of supporting files: 2
+2024-12-03 11:02:55,998 - INFO - supporting data file UUID: 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.
+2024-12-03 11:02:55,998 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz.
+2024-12-03 11:02:55,998 - INFO - assuming fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz is an FCIDUMP file.
+2024-12-03 11:02:56,003 - INFO - number of entries in Hamiltonian_features.csv:  89
+2024-12-03 11:02:56,003 - INFO - instance_data_object_uuid 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1 is already in the feature database.  Skipping it!
+2024-12-03 11:02:56,003 - INFO - supporting data file UUID: e7dafb07-2975-4414-9924-2f8037778aee.
+2024-12-03 11:02:56,003 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk.
+2024-12-03 11:02:56,003 - INFO - assuming p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 11:02:56,004 - INFO - task UUID: 819ff18a-5aad-46df-83ef-bd209e44936b...
+2024-12-03 11:02:56,005 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:02:56,005 - INFO - number of orbitals:  76
+2024-12-03 11:02:56,005 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:02:56,005 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:02:56,005 - INFO - moving on ...
+2024-12-03 11:02:56,005 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
+2024-12-03 11:02:56,005 - INFO - problem_instance UUID: 8db449b1-265b-4a66-b965-a2b4833a88d1
+2024-12-03 11:02:56,005 - INFO - problem_instance short name: planted_solution_0009
+2024-12-03 11:02:56,005 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 11:02:56,006 - INFO - task UUID: 8f373cb0-952d-48c6-a871-8a10e52e7c19...
+2024-12-03 11:02:56,007 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:02:56,007 - INFO - number of orbitals:  69
+2024-12-03 11:02:56,007 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:02:56,007 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:02:56,007 - INFO - moving on ...
+2024-12-03 11:02:56,007 - INFO - parsing ../problem_instances/problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json
+2024-12-03 11:02:56,007 - INFO - problem_instance UUID: 586ce6a9-1876-459e-9b6c-be8bb1c4d1a5
+2024-12-03 11:02:56,007 - INFO - problem_instance short name: h_cl_0
+2024-12-03 11:02:56,007 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 11:02:56,007 - INFO - task UUID: fa3bc2a8-8067-4088-909a-2ddfa655ebfb...
+2024-12-03 11:02:56,008 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:02:56,009 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:02:56,009 - INFO - number of supporting files: 2
+2024-12-03 11:02:56,009 - INFO - supporting data file UUID: 5373214f-f344-4bdb-8840-5acf3b4c07c2.
+2024-12-03 11:02:56,009 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz.
+2024-12-03 11:02:56,009 - INFO - assuming fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz is an FCIDUMP file.
+2024-12-03 11:02:56,015 - INFO - number of entries in Hamiltonian_features.csv:  89
+2024-12-03 11:02:56,015 - INFO - instance_data_object_uuid 5373214f-f344-4bdb-8840-5acf3b4c07c2 is already in the feature database.  Skipping it!
+2024-12-03 11:02:56,016 - INFO - supporting data file UUID: 9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.
+2024-12-03 11:02:56,016 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk.
+2024-12-03 11:02:56,016 - INFO - assuming h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 11:02:56,016 - INFO - task UUID: 8f39fc4f-91dc-4f67-ab5c-00e8ffc866c4...
+2024-12-03 11:02:56,017 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:02:56,017 - INFO - number of orbitals:  89
+2024-12-03 11:02:56,018 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:02:56,018 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:02:56,018 - INFO - moving on ...
+2024-12-03 11:02:56,018 - INFO - task UUID: f0637f33-3c53-4f01-8cf7-cfd9c6f39a51...
+2024-12-03 11:02:56,019 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:02:56,019 - INFO - number of orbitals:  48
+2024-12-03 11:02:56,019 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:02:56,019 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:02:56,019 - INFO - moving on ...
+2024-12-03 11:02:56,020 - INFO - parsing ../problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json
+2024-12-03 11:02:56,020 - INFO - problem_instance UUID: 379781b8-5732-492e-9fca-6fad3fc3692a
+2024-12-03 11:02:56,020 - INFO - problem_instance short name: c_h3_cl_0
+2024-12-03 11:02:56,020 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 11:02:56,020 - INFO - task UUID: 0667179a-19eb-44b9-a544-dae8793fdc3f...
+2024-12-03 11:02:56,021 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:02:56,022 - INFO - number of orbitals:  47
+2024-12-03 11:02:56,022 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:02:56,022 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:02:56,022 - INFO - moving on ...
+2024-12-03 11:02:56,022 - INFO - task UUID: ae315bef-f3c6-4c84-93c5-0d8ab510ece3...
+2024-12-03 11:02:56,023 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:02:56,023 - INFO - number of orbitals:  106
+2024-12-03 11:02:56,023 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:02:56,023 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:02:56,023 - INFO - moving on ...
+2024-12-03 11:02:56,023 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
+2024-12-03 11:02:56,024 - INFO - problem_instance UUID: 766ba2da-e72a-4e03-a739-f97269026fc4
+2024-12-03 11:02:56,024 - INFO - problem_instance short name: planted_solution_0011
+2024-12-03 11:02:56,024 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 11:02:56,024 - INFO - task UUID: 0021e256-8e13-42db-839d-e9155e8af82c...
+2024-12-03 11:02:56,025 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:02:56,025 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:02:56,025 - INFO - number of supporting files: 1
+2024-12-03 11:02:56,025 - INFO - supporting data file UUID: befcf6f0-cfcb-49b7-b661-de48ad8a44c8.
+2024-12-03 11:02:56,025 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz.
+2024-12-03 11:02:56,025 - INFO - assuming fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz is an FCIDUMP file.
+2024-12-03 11:02:56,030 - INFO - number of entries in Hamiltonian_features.csv:  89
+2024-12-03 11:02:56,030 - INFO - instance_data_object_uuid befcf6f0-cfcb-49b7-b661-de48ad8a44c8 is already in the feature database.  Skipping it!
+2024-12-03 11:02:56,030 - INFO - parsing ../problem_instances/problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json
+2024-12-03 11:02:56,030 - INFO - problem_instance UUID: e0f6ed02-6502-454b-bf2c-e7994e0510f4
+2024-12-03 11:02:56,030 - INFO - problem_instance short name: c_h4_0
+2024-12-03 11:02:56,030 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 11:02:56,031 - INFO - task UUID: 443371ce-c80d-450d-b281-ac1c4d5ecc4d...
+2024-12-03 11:02:56,032 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:02:56,032 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:02:56,032 - INFO - number of supporting files: 2
+2024-12-03 11:02:56,032 - INFO - supporting data file UUID: a7321b5d-4730-4ace-9ff8-734ec07f3fef.
+2024-12-03 11:02:56,032 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz.
+2024-12-03 11:02:56,032 - INFO - assuming fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz is an FCIDUMP file.
+2024-12-03 11:02:56,037 - INFO - number of entries in Hamiltonian_features.csv:  89
+2024-12-03 11:02:56,037 - INFO - instance_data_object_uuid a7321b5d-4730-4ace-9ff8-734ec07f3fef is already in the feature database.  Skipping it!
+2024-12-03 11:02:56,038 - INFO - supporting data file UUID: 02b1e2b3-66f7-4004-9f27-94d407ab51e1.
+2024-12-03 11:02:56,038 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk.
+2024-12-03 11:02:56,038 - INFO - assuming c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 11:02:56,038 - INFO - task UUID: f936469c-1d1e-4295-a006-84a778c1714c...
+2024-12-03 11:02:56,039 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:02:56,039 - INFO - number of orbitals:  86
+2024-12-03 11:02:56,039 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:02:56,039 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:02:56,039 - INFO - moving on ...
+2024-12-03 11:02:56,039 - INFO - parsing ../problem_instances/problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json
+2024-12-03 11:02:56,040 - INFO - problem_instance UUID: 9b8083ab-ea59-47db-894c-95a0d2ba3cb6
+2024-12-03 11:02:56,040 - INFO - problem_instance short name: h2_o_0
+2024-12-03 11:02:56,040 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 11:02:56,040 - INFO - task UUID: 80d75334-b878-41ec-99a8-b21277f3df60...
+2024-12-03 11:02:56,041 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:02:56,041 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:02:56,041 - INFO - number of supporting files: 2
+2024-12-03 11:02:56,041 - INFO - supporting data file UUID: 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.
+2024-12-03 11:02:56,041 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz.
+2024-12-03 11:02:56,042 - INFO - assuming fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz is an FCIDUMP file.
+2024-12-03 11:02:56,046 - INFO - number of entries in Hamiltonian_features.csv:  89
+2024-12-03 11:02:56,047 - INFO - instance_data_object_uuid 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17 is already in the feature database.  Skipping it!
+2024-12-03 11:02:56,047 - INFO - supporting data file UUID: 3a9877c5-bdd8-42e6-82de-5017afd0758b.
+2024-12-03 11:02:56,047 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk.
+2024-12-03 11:02:56,047 - INFO - assuming h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 11:02:56,047 - INFO - task UUID: 5e576716-0df8-4712-8f03-ea1ac3808e35...
+2024-12-03 11:02:56,048 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:02:56,049 - INFO - number of orbitals:  115
+2024-12-03 11:02:56,049 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:02:56,049 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:02:56,049 - INFO - moving on ...
+2024-12-03 11:02:56,049 - INFO - task UUID: 4e395cc5-b5d2-4b82-95a2-1276262386c8...
+2024-12-03 11:02:56,050 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:02:56,050 - INFO - number of orbitals:  58
+2024-12-03 11:02:56,050 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:02:56,051 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:02:56,051 - INFO - moving on ...
+2024-12-03 11:02:56,051 - INFO - parsing ../problem_instances/problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
+2024-12-03 11:02:56,051 - INFO - problem_instance UUID: a8895776-3583-4884-fbc7-d6f9df21a7ac
+2024-12-03 11:02:56,051 - INFO - problem_instance short name: fe_red
+2024-12-03 11:02:56,051 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-03 11:02:56,051 - INFO - task UUID: 4970c526-817f-4c04-8d7e-797526d5948d...
+2024-12-03 11:02:56,051 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:02:56,052 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:02:56,052 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:02:56,053 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:02:56,053 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:02:56,054 - INFO - number of supporting files: 1
+2024-12-03 11:02:56,054 - INFO - supporting data file UUID: 79e71b3e-6364-4972-b4b3-07841fa8ba97.
+2024-12-03 11:02:56,054 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.gz.
+2024-12-03 11:02:56,054 - INFO - assuming fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.gz is an FCIDUMP file.
+2024-12-03 11:02:56,058 - INFO - number of entries in Hamiltonian_features.csv:  89
+2024-12-03 11:02:56,059 - INFO - did NOT find instance_data_object_uuid 79e71b3e-6364-4972-b4b3-07841fa8ba97 in database.
+2024-12-03 11:02:56,059 - INFO - Processing instance_data_object_uuid 79e71b3e-6364-4972-b4b3-07841fa8ba97 ...
+2024-12-03 11:02:56,059 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.gz...
+2024-12-03 11:02:56,101 - INFO - Connected (version 2.0, client 0)
+2024-12-03 11:02:56,655 - INFO - Authentication (publickey) successful!
+2024-12-03 11:02:56,682 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 11:02:56,955 - INFO - [chan 0] sftp session closed.
+2024-12-03 11:02:56,955 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 11:02:56,956 - INFO - decompressing file fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.gz...
+2024-12-03 11:02:57,132 - INFO - this script has been running for 1.02 hours.
+2024-12-03 11:02:57,133 - INFO - ===============================================
+2024-12-03 11:02:57,133 - INFO - calculating Hamiltonian features...
+2024-12-03 11:02:57,133 - INFO - reading data from fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97
+2024-12-03 11:02:58,407 - INFO - finished reading FCIDUMP data.
+2024-12-03 11:02:58,407 - INFO - data['NORB']: 45
+2024-12-03 11:02:58,407 - INFO - len(data['H1']): 45
+2024-12-03 11:02:58,408 - INFO - ao2mo.restore...
+2024-12-03 11:02:58,414 - INFO - done.
+2024-12-03 11:02:58,414 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 11:02:58,414 - INFO - done.
+2024-12-03 11:02:58,415 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 11:20:00,015 - INFO - done.
+2024-12-03 11:20:00,015 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 11:21:28,884 - INFO - done.
+2024-12-03 11:21:28,884 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 11:21:38,113 - INFO - done.
+2024-12-03 11:21:38,113 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 11:21:38,839 - INFO - done.
+2024-12-03 11:21:38,841 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 11:21:38,842 - INFO - done.
+2024-12-03 11:21:38,842 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 11:21:38,843 - INFO - done.
+2024-12-03 11:21:39,626 - INFO - Hamiltonian features calculation run time (seconds): 1122.492903
+2024-12-03 11:21:39,628 - INFO - wrote df_eigs to file: df_eigs.79e71b3e-6364-4972-b4b3-07841fa8ba97.bin
+2024-12-03 11:21:39,629 - INFO - deleting file fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.
+2024-12-03 11:21:39,632 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 11:21:39,639 - INFO - this script has been running for 1.33 hours.
+2024-12-03 11:21:39,640 - INFO - task UUID: d27fb590-4e90-4d5a-bdb8-37fbf22f528b...
+2024-12-03 11:21:39,640 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:21:39,640 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:21:39,640 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:21:39,642 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:21:39,642 - INFO - number of orbitals:  53
+2024-12-03 11:21:39,643 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:21:39,643 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:21:39,643 - INFO - moving on ...
+2024-12-03 11:21:39,643 - INFO - task UUID: a7cd2501-2f67-4fcd-b428-f6620f3596fe...
+2024-12-03 11:21:39,643 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:21:39,643 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:21:39,643 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:21:39,644 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:21:39,645 - INFO - number of orbitals:  58
+2024-12-03 11:21:39,645 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:21:39,645 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:21:39,645 - INFO - moving on ...
+2024-12-03 11:21:39,645 - INFO - task UUID: d3bcc63c-57ad-4346-8290-e36447186440...
+2024-12-03 11:21:39,645 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:21:39,645 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:21:39,645 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:21:39,646 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:21:39,647 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:21:39,647 - INFO - number of supporting files: 1
+2024-12-03 11:21:39,647 - INFO - supporting data file UUID: 379a0693-4ac3-4ff0-be33-7be3f6cad84f.
+2024-12-03 11:21:39,647 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.gz.
+2024-12-03 11:21:39,647 - INFO - assuming fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.gz is an FCIDUMP file.
+2024-12-03 11:21:39,653 - INFO - number of entries in Hamiltonian_features.csv:  90
+2024-12-03 11:21:39,653 - INFO - did NOT find instance_data_object_uuid 379a0693-4ac3-4ff0-be33-7be3f6cad84f in database.
+2024-12-03 11:21:39,653 - INFO - Processing instance_data_object_uuid 379a0693-4ac3-4ff0-be33-7be3f6cad84f ...
+2024-12-03 11:21:39,653 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.gz...
+2024-12-03 11:21:39,698 - INFO - Connected (version 2.0, client 0)
+2024-12-03 11:21:40,251 - INFO - Authentication (publickey) successful!
+2024-12-03 11:21:40,273 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 11:21:40,572 - INFO - [chan 0] sftp session closed.
+2024-12-03 11:21:40,573 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 11:21:40,573 - INFO - decompressing file fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.gz...
+2024-12-03 11:21:40,720 - INFO - this script has been running for 1.33 hours.
+2024-12-03 11:21:40,720 - INFO - ===============================================
+2024-12-03 11:21:40,720 - INFO - calculating Hamiltonian features...
+2024-12-03 11:21:40,720 - INFO - reading data from fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f
+2024-12-03 11:21:41,980 - INFO - finished reading FCIDUMP data.
+2024-12-03 11:21:41,981 - INFO - data['NORB']: 44
+2024-12-03 11:21:41,981 - INFO - len(data['H1']): 44
+2024-12-03 11:21:41,981 - INFO - ao2mo.restore...
+2024-12-03 11:21:41,989 - INFO - done.
+2024-12-03 11:21:41,989 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 11:21:41,990 - INFO - done.
+2024-12-03 11:21:41,990 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 11:37:18,066 - INFO - done.
+2024-12-03 11:37:18,066 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 11:38:32,445 - INFO - done.
+2024-12-03 11:38:32,445 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 11:38:40,354 - INFO - done.
+2024-12-03 11:38:40,354 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 11:38:40,888 - INFO - done.
+2024-12-03 11:38:40,889 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 11:38:40,890 - INFO - done.
+2024-12-03 11:38:40,890 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 11:38:40,891 - INFO - done.
+2024-12-03 11:38:41,516 - INFO - Hamiltonian features calculation run time (seconds): 1020.795562
+2024-12-03 11:38:41,523 - INFO - wrote df_eigs to file: df_eigs.379a0693-4ac3-4ff0-be33-7be3f6cad84f.bin
+2024-12-03 11:38:41,523 - INFO - deleting file fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.
+2024-12-03 11:38:41,526 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 11:38:41,533 - INFO - this script has been running for 1.61 hours.
+2024-12-03 11:38:41,534 - INFO - task UUID: 41907f9f-923d-49e3-80a9-519962110ae7...
+2024-12-03 11:38:41,534 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:38:41,534 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:38:41,534 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:38:41,535 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:38:41,536 - INFO - number of orbitals:  54
+2024-12-03 11:38:41,536 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:38:41,536 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:38:41,536 - INFO - moving on ...
+2024-12-03 11:38:41,536 - INFO - task UUID: ad9ceeaf-d7be-46b7-95a9-15bfd33f5022...
+2024-12-03 11:38:41,537 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:38:41,537 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:38:41,537 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:38:41,538 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:38:41,539 - INFO - number of orbitals:  55
+2024-12-03 11:38:41,539 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:38:41,539 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:38:41,539 - INFO - moving on ...
+2024-12-03 11:38:41,539 - INFO - task UUID: adecdd92-73c7-416d-90da-b7a3da7ed50b...
+2024-12-03 11:38:41,539 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:38:41,539 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:38:41,539 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:38:41,541 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:38:41,542 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:38:41,542 - INFO - number of supporting files: 1
+2024-12-03 11:38:41,542 - INFO - supporting data file UUID: e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.
+2024-12-03 11:38:41,542 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.gz.
+2024-12-03 11:38:41,542 - INFO - assuming fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.gz is an FCIDUMP file.
+2024-12-03 11:38:41,548 - INFO - number of entries in Hamiltonian_features.csv:  91
+2024-12-03 11:38:41,548 - INFO - did NOT find instance_data_object_uuid e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e in database.
+2024-12-03 11:38:41,548 - INFO - Processing instance_data_object_uuid e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e ...
+2024-12-03 11:38:41,548 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.gz...
+2024-12-03 11:38:41,595 - INFO - Connected (version 2.0, client 0)
+2024-12-03 11:38:42,169 - INFO - Authentication (publickey) successful!
+2024-12-03 11:38:42,189 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 11:38:42,414 - INFO - [chan 0] sftp session closed.
+2024-12-03 11:38:42,414 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 11:38:42,415 - INFO - decompressing file fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.gz...
+2024-12-03 11:38:42,579 - INFO - this script has been running for 1.61 hours.
+2024-12-03 11:38:42,580 - INFO - ===============================================
+2024-12-03 11:38:42,580 - INFO - calculating Hamiltonian features...
+2024-12-03 11:38:42,580 - INFO - reading data from fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e
+2024-12-03 11:38:43,701 - INFO - finished reading FCIDUMP data.
+2024-12-03 11:38:43,701 - INFO - data['NORB']: 44
+2024-12-03 11:38:43,701 - INFO - len(data['H1']): 44
+2024-12-03 11:38:43,702 - INFO - ao2mo.restore...
+2024-12-03 11:38:43,707 - INFO - done.
+2024-12-03 11:38:43,708 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 11:38:43,708 - INFO - done.
+2024-12-03 11:38:43,708 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 11:53:54,203 - INFO - done.
+2024-12-03 11:53:54,204 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 11:55:10,521 - INFO - done.
+2024-12-03 11:55:10,522 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 11:55:18,042 - INFO - done.
+2024-12-03 11:55:18,042 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 11:55:18,565 - INFO - done.
+2024-12-03 11:55:18,567 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 11:55:18,568 - INFO - done.
+2024-12-03 11:55:18,568 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 11:55:18,569 - INFO - done.
+2024-12-03 11:55:19,221 - INFO - Hamiltonian features calculation run time (seconds): 996.641108
+2024-12-03 11:55:19,224 - INFO - wrote df_eigs to file: df_eigs.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.bin
+2024-12-03 11:55:19,224 - INFO - deleting file fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.
+2024-12-03 11:55:19,228 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 11:55:19,234 - INFO - this script has been running for 1.89 hours.
+2024-12-03 11:55:19,235 - INFO - task UUID: 03c70feb-49b8-4113-831a-05e3ae55c66b...
+2024-12-03 11:55:19,236 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,236 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,237 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,239 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,240 - INFO - number of orbitals:  54
+2024-12-03 11:55:19,241 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:55:19,241 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:55:19,242 - INFO - moving on ...
+2024-12-03 11:55:19,243 - INFO - task UUID: 0e936335-6370-4587-92f0-02eafaf650ed...
+2024-12-03 11:55:19,243 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,244 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,244 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,246 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,248 - INFO - number of orbitals:  55
+2024-12-03 11:55:19,248 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:55:19,249 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:55:19,249 - INFO - moving on ...
+2024-12-03 11:55:19,250 - INFO - parsing ../problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-03 11:55:19,251 - INFO - problem_instance UUID: c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7
+2024-12-03 11:55:19,251 - INFO - problem_instance short name: Sc_1
+2024-12-03 11:55:19,252 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 11:55:19,252 - INFO - task UUID: ca6f7678-0952-4fe4-83fe-c4455a682132...
+2024-12-03 11:55:19,254 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,255 - INFO - number of orbitals:  54
+2024-12-03 11:55:19,256 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:55:19,256 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:55:19,257 - INFO - moving on ...
+2024-12-03 11:55:19,258 - INFO - task UUID: 10119019-eea2-45c9-a748-e206780c4235...
+2024-12-03 11:55:19,259 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,260 - INFO - number of orbitals:  135
+2024-12-03 11:55:19,261 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:55:19,261 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:55:19,262 - INFO - moving on ...
+2024-12-03 11:55:19,262 - INFO - task UUID: 78d5e5ba-0b2c-4cfe-92c5-f1c749150015...
+2024-12-03 11:55:19,264 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,265 - INFO - number of orbitals:  88
+2024-12-03 11:55:19,266 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:55:19,266 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:55:19,267 - INFO - moving on ...
+2024-12-03 11:55:19,267 - INFO - parsing ../problem_instances/problem_instance.cr_dimer.8ed1a800-a4c6-4bff-a6de-cb220554c42f.json
+2024-12-03 11:55:19,268 - INFO - problem_instance UUID: 8ed1a800-a4c6-4bff-a6de-cb220554c42f
+2024-12-03 11:55:19,269 - INFO - problem_instance short name: cr_dimer
+2024-12-03 11:55:19,270 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-03 11:55:19,270 - INFO - task UUID: 9030e9c9-0323-413c-a98e-aba16b180ba7...
+2024-12-03 11:55:19,271 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,272 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,272 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,274 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,275 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,276 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,276 - INFO - supporting data file UUID: 3092dd74-660d-4c7a-9d43-16d1436e084b.
+2024-12-03 11:55:19,277 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz.
+2024-12-03 11:55:19,277 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz is an FCIDUMP file.
+2024-12-03 11:55:19,283 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,284 - INFO - instance_data_object_uuid 3092dd74-660d-4c7a-9d43-16d1436e084b is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,285 - INFO - task UUID: c7c653b0-4440-4a36-a66b-8b81a9a351c7...
+2024-12-03 11:55:19,285 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,286 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,287 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,288 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,290 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,290 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,291 - INFO - supporting data file UUID: 96843098-e69d-4d1f-8a88-5b24826f7390.
+2024-12-03 11:55:19,292 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz.
+2024-12-03 11:55:19,292 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz is an FCIDUMP file.
+2024-12-03 11:55:19,298 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,299 - INFO - instance_data_object_uuid 96843098-e69d-4d1f-8a88-5b24826f7390 is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,300 - INFO - task UUID: 82f35801-6276-4090-a9aa-b821d94708d4...
+2024-12-03 11:55:19,300 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,301 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,301 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,303 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,304 - INFO - number of orbitals:  68
+2024-12-03 11:55:19,304 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:55:19,305 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:55:19,305 - INFO - moving on ...
+2024-12-03 11:55:19,306 - INFO - task UUID: 362386c9-f0c2-483e-a64d-52208ab9bbc1...
+2024-12-03 11:55:19,306 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,307 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,307 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,309 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,310 - INFO - number of orbitals:  76
+2024-12-03 11:55:19,311 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:55:19,311 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:55:19,311 - INFO - moving on ...
+2024-12-03 11:55:19,311 - INFO - task UUID: 61ad4cfe-b057-4dd8-bd06-ed56347745c1...
+2024-12-03 11:55:19,311 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,312 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,312 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,313 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,313 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,314 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,314 - INFO - supporting data file UUID: cdf017c4-7c30-4274-9567-f5e55a6ba857.
+2024-12-03 11:55:19,314 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz.
+2024-12-03 11:55:19,314 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz is an FCIDUMP file.
+2024-12-03 11:55:19,319 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,319 - INFO - instance_data_object_uuid cdf017c4-7c30-4274-9567-f5e55a6ba857 is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,319 - INFO - task UUID: fc25a232-d249-4e1c-a9ec-360cab33f779...
+2024-12-03 11:55:19,319 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,319 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,319 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,320 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,321 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,321 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,321 - INFO - supporting data file UUID: d9341cde-90e8-4d1e-beb2-4e40246d31ce.
+2024-12-03 11:55:19,321 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz.
+2024-12-03 11:55:19,321 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz is an FCIDUMP file.
+2024-12-03 11:55:19,326 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,326 - INFO - instance_data_object_uuid d9341cde-90e8-4d1e-beb2-4e40246d31ce is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,326 - INFO - task UUID: b99ec02f-b46a-43fe-8a87-1b3286e072d8...
+2024-12-03 11:55:19,326 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,327 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,327 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,328 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,328 - INFO - number of orbitals:  68
+2024-12-03 11:55:19,328 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:55:19,328 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:55:19,328 - INFO - moving on ...
+2024-12-03 11:55:19,328 - INFO - task UUID: 8874bf11-f594-41df-b8a0-d2a7441904a1...
+2024-12-03 11:55:19,328 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,329 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,329 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,330 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,330 - INFO - number of orbitals:  76
+2024-12-03 11:55:19,330 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:55:19,330 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:55:19,330 - INFO - moving on ...
+2024-12-03 11:55:19,330 - INFO - task UUID: 202e6184-1e7d-4c02-a82a-f588b6abf809...
+2024-12-03 11:55:19,330 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,330 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,330 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,331 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,332 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,332 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,332 - INFO - supporting data file UUID: 67acc90d-1a9e-49a7-98a1-8ca643dca272.
+2024-12-03 11:55:19,332 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz.
+2024-12-03 11:55:19,332 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz is an FCIDUMP file.
+2024-12-03 11:55:19,337 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,337 - INFO - instance_data_object_uuid 67acc90d-1a9e-49a7-98a1-8ca643dca272 is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,337 - INFO - task UUID: 7c8f0a36-cda5-4b33-bb46-4e58a15b37a1...
+2024-12-03 11:55:19,337 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,338 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,338 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,339 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,339 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,339 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,339 - INFO - supporting data file UUID: 01d526fb-276e-4369-85d4-66a553a1d02e.
+2024-12-03 11:55:19,340 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz.
+2024-12-03 11:55:19,340 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz is an FCIDUMP file.
+2024-12-03 11:55:19,345 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,345 - INFO - instance_data_object_uuid 01d526fb-276e-4369-85d4-66a553a1d02e is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,345 - INFO - task UUID: cbab5937-5e2f-4f3f-819e-ede8b66d7238...
+2024-12-03 11:55:19,345 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,345 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,345 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,346 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,347 - INFO - number of orbitals:  68
+2024-12-03 11:55:19,347 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:55:19,347 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:55:19,347 - INFO - moving on ...
+2024-12-03 11:55:19,347 - INFO - task UUID: c28e09e1-5983-42f7-9ecb-b271438ebcc8...
+2024-12-03 11:55:19,347 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,347 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,347 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,348 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,349 - INFO - number of orbitals:  76
+2024-12-03 11:55:19,349 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:55:19,349 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:55:19,349 - INFO - moving on ...
+2024-12-03 11:55:19,349 - INFO - parsing ../problem_instances/problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json
+2024-12-03 11:55:19,349 - INFO - problem_instance UUID: f90280cc-c860-4ff1-a9ec-4841cec989f7
+2024-12-03 11:55:19,349 - INFO - problem_instance short name: c_s_0
+2024-12-03 11:55:19,349 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 11:55:19,350 - INFO - task UUID: 886855d3-f1a7-4004-a736-417360e81d0a...
+2024-12-03 11:55:19,350 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,351 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,351 - INFO - number of supporting files: 2
+2024-12-03 11:55:19,351 - INFO - supporting data file UUID: 1c5f7390-3d26-4730-addd-b0fbd7591169.
+2024-12-03 11:55:19,351 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz.
+2024-12-03 11:55:19,351 - INFO - assuming fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz is an FCIDUMP file.
+2024-12-03 11:55:19,356 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,356 - INFO - instance_data_object_uuid 1c5f7390-3d26-4730-addd-b0fbd7591169 is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,356 - INFO - supporting data file UUID: 402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.
+2024-12-03 11:55:19,356 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk.
+2024-12-03 11:55:19,357 - INFO - assuming c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 11:55:19,357 - INFO - task UUID: 57830810-1133-4c19-9a19-30183dd86a9f...
+2024-12-03 11:55:19,358 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,358 - INFO - number of orbitals:  64
+2024-12-03 11:55:19,358 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:55:19,358 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:55:19,358 - INFO - moving on ...
+2024-12-03 11:55:19,358 - INFO - parsing ../problem_instances/problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json
+2024-12-03 11:55:19,358 - INFO - problem_instance UUID: 68f1a091-8652-4095-ba31-56f0e02e27d3
+2024-12-03 11:55:19,358 - INFO - problem_instance short name: si_o_0
+2024-12-03 11:55:19,358 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 11:55:19,358 - INFO - task UUID: 88a6b9fd-e159-4059-9ee5-ba718fd624dc...
+2024-12-03 11:55:19,359 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,359 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,360 - INFO - number of supporting files: 2
+2024-12-03 11:55:19,360 - INFO - supporting data file UUID: ab244b36-ab52-4cce-b50a-2b04d8c548e7.
+2024-12-03 11:55:19,360 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz.
+2024-12-03 11:55:19,360 - INFO - assuming fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz is an FCIDUMP file.
+2024-12-03 11:55:19,365 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,365 - INFO - instance_data_object_uuid ab244b36-ab52-4cce-b50a-2b04d8c548e7 is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,365 - INFO - supporting data file UUID: c2098b79-b369-4b4b-be59-d4e3953debbd.
+2024-12-03 11:55:19,365 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk.
+2024-12-03 11:55:19,365 - INFO - assuming si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 11:55:19,365 - INFO - task UUID: cca08104-f5f6-407f-9c62-faadc8f29bec...
+2024-12-03 11:55:19,366 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,367 - INFO - number of orbitals:  114
+2024-12-03 11:55:19,367 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:55:19,367 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:55:19,367 - INFO - moving on ...
+2024-12-03 11:55:19,367 - INFO - task UUID: 8aa559b0-3aae-4850-a2d7-14e037ce26c0...
+2024-12-03 11:55:19,368 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,368 - INFO - number of orbitals:  64
+2024-12-03 11:55:19,368 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:55:19,368 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:55:19,368 - INFO - moving on ...
+2024-12-03 11:55:19,368 - INFO - parsing ../problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json
+2024-12-03 11:55:19,368 - INFO - problem_instance UUID: 3f141f05-532b-478d-b38a-2ae07baadc88
+2024-12-03 11:55:19,368 - INFO - problem_instance short name: na_cl_0
+2024-12-03 11:55:19,368 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 11:55:19,368 - INFO - task UUID: da831b60-89ce-4c01-96f9-c9f8a4512aab...
+2024-12-03 11:55:19,369 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,370 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,370 - INFO - number of supporting files: 2
+2024-12-03 11:55:19,370 - INFO - supporting data file UUID: cd31956d-bef5-4112-9959-510170644e72.
+2024-12-03 11:55:19,370 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz.
+2024-12-03 11:55:19,370 - INFO - assuming fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz is an FCIDUMP file.
+2024-12-03 11:55:19,375 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,375 - INFO - instance_data_object_uuid cd31956d-bef5-4112-9959-510170644e72 is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,375 - INFO - supporting data file UUID: 54f78447-2f62-48c7-a584-037808c4e08c.
+2024-12-03 11:55:19,375 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk.
+2024-12-03 11:55:19,375 - INFO - assuming na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 11:55:19,375 - INFO - task UUID: a2f9649f-0f47-4a5d-a6a7-b0bebc848797...
+2024-12-03 11:55:19,376 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,377 - INFO - number of orbitals:  118
+2024-12-03 11:55:19,377 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:55:19,377 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:55:19,377 - INFO - moving on ...
+2024-12-03 11:55:19,377 - INFO - task UUID: 01ec60f7-d38a-4c33-a498-659a388e10ee...
+2024-12-03 11:55:19,378 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,378 - INFO - number of orbitals:  68
+2024-12-03 11:55:19,378 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:55:19,378 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:55:19,378 - INFO - moving on ...
+2024-12-03 11:55:19,378 - INFO - parsing ../problem_instances/problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
+2024-12-03 11:55:19,378 - INFO - problem_instance UUID: 7213642b-5f16-48be-d5e5-2bc42ebb8526
+2024-12-03 11:55:19,378 - INFO - problem_instance short name: ru_mono
+2024-12-03 11:55:19,378 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-03 11:55:19,379 - INFO - task UUID: 5509795a-90ce-45d6-b03d-db956a5da5b2...
+2024-12-03 11:55:19,379 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,379 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,379 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,380 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,380 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,381 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,381 - INFO - supporting data file UUID: cb60079d-5a30-4e3a-89d5-dbe95822df5e.
+2024-12-03 11:55:19,381 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz.
+2024-12-03 11:55:19,381 - INFO - assuming fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz is an FCIDUMP file.
+2024-12-03 11:55:19,386 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,386 - INFO - instance_data_object_uuid cb60079d-5a30-4e3a-89d5-dbe95822df5e is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,386 - INFO - task UUID: bc3520b5-bf25-4a43-892c-8d7e9a690fe2...
+2024-12-03 11:55:19,386 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,386 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,386 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,387 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,388 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,388 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,388 - INFO - supporting data file UUID: 4811297e-a8df-4150-9d4d-376fd0c6e9cd.
+2024-12-03 11:55:19,388 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz.
+2024-12-03 11:55:19,388 - INFO - assuming fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz is an FCIDUMP file.
+2024-12-03 11:55:19,393 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,394 - INFO - instance_data_object_uuid 4811297e-a8df-4150-9d4d-376fd0c6e9cd is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,394 - INFO - task UUID: d937e005-3688-4138-9465-426798087395...
+2024-12-03 11:55:19,394 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,394 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,394 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,395 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,396 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,396 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,396 - INFO - supporting data file UUID: 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.
+2024-12-03 11:55:19,396 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz.
+2024-12-03 11:55:19,396 - INFO - assuming fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz is an FCIDUMP file.
+2024-12-03 11:55:19,401 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,401 - INFO - instance_data_object_uuid 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,401 - INFO - task UUID: ace55695-1ca9-4153-8fd4-55ed6658cf8c...
+2024-12-03 11:55:19,401 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,401 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,402 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,403 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,403 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,403 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,403 - INFO - supporting data file UUID: a2417602-4e97-4395-b3f0-1e29262c8053.
+2024-12-03 11:55:19,403 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz.
+2024-12-03 11:55:19,403 - INFO - assuming fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz is an FCIDUMP file.
+2024-12-03 11:55:19,408 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,409 - INFO - instance_data_object_uuid a2417602-4e97-4395-b3f0-1e29262c8053 is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,409 - INFO - task UUID: dab492c3-27fe-4ac3-8c98-de2563caf66c...
+2024-12-03 11:55:19,409 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,409 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,409 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,410 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,410 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,411 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,411 - INFO - supporting data file UUID: 51f7d629-9a0e-4688-8562-59a5f0c0a404.
+2024-12-03 11:55:19,411 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz.
+2024-12-03 11:55:19,411 - INFO - assuming fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz is an FCIDUMP file.
+2024-12-03 11:55:19,415 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,416 - INFO - instance_data_object_uuid 51f7d629-9a0e-4688-8562-59a5f0c0a404 is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,416 - INFO - task UUID: a475af8e-cb0b-4533-906d-a6b8eda313e7...
+2024-12-03 11:55:19,416 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,416 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,416 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,417 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,417 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,418 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,418 - INFO - supporting data file UUID: 7be1766a-b3f7-4779-9a69-f4358645831b.
+2024-12-03 11:55:19,418 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz.
+2024-12-03 11:55:19,418 - INFO - assuming fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz is an FCIDUMP file.
+2024-12-03 11:55:19,423 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,423 - INFO - instance_data_object_uuid 7be1766a-b3f7-4779-9a69-f4358645831b is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,423 - INFO - parsing ../problem_instances/problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json
+2024-12-03 11:55:19,423 - INFO - problem_instance UUID: 2e61ba35-b6b0-42b5-b3e8-d25bd83145ba
+2024-12-03 11:55:19,423 - INFO - problem_instance short name: p2_0
+2024-12-03 11:55:19,423 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 11:55:19,423 - INFO - task UUID: 084acde0-d1c7-4721-aa45-acb4832e0998...
+2024-12-03 11:55:19,425 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,425 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,425 - INFO - number of supporting files: 2
+2024-12-03 11:55:19,425 - INFO - supporting data file UUID: 7702bafa-2620-4d12-8ec6-e8c6246d385a.
+2024-12-03 11:55:19,425 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz.
+2024-12-03 11:55:19,425 - INFO - assuming fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz is an FCIDUMP file.
+2024-12-03 11:55:19,430 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,430 - INFO - instance_data_object_uuid 7702bafa-2620-4d12-8ec6-e8c6246d385a is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,430 - INFO - supporting data file UUID: f08ade09-d3e1-469c-8d7f-3a6b8734e06e.
+2024-12-03 11:55:19,430 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk.
+2024-12-03 11:55:19,431 - INFO - assuming p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 11:55:19,431 - INFO - task UUID: e61df0de-0a97-4204-9fb9-3995c30d7999...
+2024-12-03 11:55:19,432 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,432 - INFO - number of orbitals:  118
+2024-12-03 11:55:19,432 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:55:19,432 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:55:19,432 - INFO - moving on ...
+2024-12-03 11:55:19,432 - INFO - task UUID: 23a06c81-be81-4f88-98ab-9e7030c909ef...
+2024-12-03 11:55:19,433 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,433 - INFO - number of orbitals:  68
+2024-12-03 11:55:19,433 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:55:19,433 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:55:19,433 - INFO - moving on ...
+2024-12-03 11:55:19,433 - INFO - parsing ../problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json
+2024-12-03 11:55:19,433 - INFO - problem_instance UUID: a0a07bfe-aac2-4d61-9425-009953899b3b
+2024-12-03 11:55:19,434 - INFO - problem_instance short name: si_h2_singlet_0
+2024-12-03 11:55:19,434 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 11:55:19,434 - INFO - task UUID: 240f7830-f4e1-4301-b0af-ab8936851796...
+2024-12-03 11:55:19,435 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,435 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,435 - INFO - number of supporting files: 2
+2024-12-03 11:55:19,435 - INFO - supporting data file UUID: 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.
+2024-12-03 11:55:19,435 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz.
+2024-12-03 11:55:19,435 - INFO - assuming fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz is an FCIDUMP file.
+2024-12-03 11:55:19,440 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,440 - INFO - instance_data_object_uuid 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,441 - INFO - supporting data file UUID: d08c3329-01e1-46ce-b57b-25dfe315271e.
+2024-12-03 11:55:19,441 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk.
+2024-12-03 11:55:19,441 - INFO - assuming si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 11:55:19,441 - INFO - task UUID: 50de76ad-110a-4c09-836a-64cc60c87f9a...
+2024-12-03 11:55:19,442 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,442 - INFO - number of orbitals:  119
+2024-12-03 11:55:19,442 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:55:19,442 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:55:19,442 - INFO - moving on ...
+2024-12-03 11:55:19,442 - INFO - task UUID: 5e1dcd34-1373-4f34-b9df-d738a8cf4db6...
+2024-12-03 11:55:19,443 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,443 - INFO - number of orbitals:  62
+2024-12-03 11:55:19,443 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:55:19,443 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:55:19,443 - INFO - moving on ...
+2024-12-03 11:55:19,443 - INFO - parsing ../problem_instances/problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
+2024-12-03 11:55:19,444 - INFO - problem_instance UUID: cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8
+2024-12-03 11:55:19,444 - INFO - problem_instance short name: mn_mono
+2024-12-03 11:55:19,444 - INFO - contains 8 associated tasks (Hamiltonians).
+2024-12-03 11:55:19,444 - INFO - task UUID: de3ea361-c2d3-4ab6-add4-ccd43cea6aa8...
+2024-12-03 11:55:19,444 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,444 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,444 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,445 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,446 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,446 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,446 - INFO - supporting data file UUID: 68af0b80-3d27-4aba-84f9-bcdd30a9255b.
+2024-12-03 11:55:19,446 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz.
+2024-12-03 11:55:19,446 - INFO - assuming fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz is an FCIDUMP file.
+2024-12-03 11:55:19,451 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,451 - INFO - instance_data_object_uuid 68af0b80-3d27-4aba-84f9-bcdd30a9255b is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,451 - INFO - task UUID: 6c39d3a7-c71a-4049-a8c7-3a3a4b61d8da...
+2024-12-03 11:55:19,451 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,451 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,451 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,452 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,453 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,453 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,453 - INFO - supporting data file UUID: 28a7820f-63fe-4920-aeec-a7ffe7e55d83.
+2024-12-03 11:55:19,453 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz.
+2024-12-03 11:55:19,453 - INFO - assuming fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz is an FCIDUMP file.
+2024-12-03 11:55:19,459 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,459 - INFO - instance_data_object_uuid 28a7820f-63fe-4920-aeec-a7ffe7e55d83 is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,459 - INFO - task UUID: 1ade03f3-06b1-4e95-b271-fea5a6343829...
+2024-12-03 11:55:19,459 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,459 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,459 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,460 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,461 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,461 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,461 - INFO - supporting data file UUID: f738fcd6-7ddc-4d70-8ff9-4019e3718b04.
+2024-12-03 11:55:19,461 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz.
+2024-12-03 11:55:19,461 - INFO - assuming fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz is an FCIDUMP file.
+2024-12-03 11:55:19,466 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,467 - INFO - instance_data_object_uuid f738fcd6-7ddc-4d70-8ff9-4019e3718b04 is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,467 - INFO - task UUID: ff0da1e2-2c76-4589-aefa-c13bb1a1ef8f...
+2024-12-03 11:55:19,467 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,467 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,467 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,468 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,469 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,469 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,469 - INFO - supporting data file UUID: 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.
+2024-12-03 11:55:19,469 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz.
+2024-12-03 11:55:19,469 - INFO - assuming fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz is an FCIDUMP file.
+2024-12-03 11:55:19,474 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,474 - INFO - instance_data_object_uuid 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,474 - INFO - task UUID: a9c90f98-6557-44d2-9ca0-0c9122f4080c...
+2024-12-03 11:55:19,474 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,474 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,475 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,476 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,476 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,476 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,476 - INFO - supporting data file UUID: 027490ba-34f9-4340-89ab-27fd110d2821.
+2024-12-03 11:55:19,476 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz.
+2024-12-03 11:55:19,476 - INFO - assuming fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz is an FCIDUMP file.
+2024-12-03 11:55:19,481 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,482 - INFO - instance_data_object_uuid 027490ba-34f9-4340-89ab-27fd110d2821 is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,482 - INFO - task UUID: a16168e2-98cd-430d-a180-84f64b4d5e75...
+2024-12-03 11:55:19,482 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,482 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,482 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,483 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,484 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,484 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,484 - INFO - supporting data file UUID: bae2da57-6a69-483e-95bc-b77f72ebfba8.
+2024-12-03 11:55:19,484 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz.
+2024-12-03 11:55:19,484 - INFO - assuming fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz is an FCIDUMP file.
+2024-12-03 11:55:19,489 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,489 - INFO - instance_data_object_uuid bae2da57-6a69-483e-95bc-b77f72ebfba8 is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,489 - INFO - task UUID: 590c2f0b-964b-4d09-96ad-101a9be59cab...
+2024-12-03 11:55:19,489 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,490 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,490 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,491 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,491 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,491 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,492 - INFO - supporting data file UUID: 72343006-774e-4192-b481-fa840ed25573.
+2024-12-03 11:55:19,492 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz.
+2024-12-03 11:55:19,492 - INFO - assuming fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz is an FCIDUMP file.
+2024-12-03 11:55:19,497 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,497 - INFO - instance_data_object_uuid 72343006-774e-4192-b481-fa840ed25573 is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,497 - INFO - task UUID: 6e617348-d0b3-4b6d-9923-ea54ba5cf751...
+2024-12-03 11:55:19,497 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,497 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,497 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,499 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,499 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,499 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,499 - INFO - supporting data file UUID: ea55abec-8253-445d-85fa-914948b5e5a5.
+2024-12-03 11:55:19,499 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz.
+2024-12-03 11:55:19,499 - INFO - assuming fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz is an FCIDUMP file.
+2024-12-03 11:55:19,504 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,505 - INFO - instance_data_object_uuid ea55abec-8253-445d-85fa-914948b5e5a5 is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,505 - INFO - parsing ../problem_instances/problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json
+2024-12-03 11:55:19,505 - INFO - problem_instance UUID: bc202949-d76c-4962-b937-5c12b298b8b4
+2024-12-03 11:55:19,505 - INFO - problem_instance short name: Mn_0
+2024-12-03 11:55:19,505 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 11:55:19,505 - INFO - task UUID: 289f5dfe-e6d5-48a3-a6ae-25088321d3c6...
+2024-12-03 11:55:19,506 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,506 - INFO - number of orbitals:  54
+2024-12-03 11:55:19,506 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:55:19,506 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:55:19,506 - INFO - moving on ...
+2024-12-03 11:55:19,506 - INFO - task UUID: 24f12fad-130e-44fc-8b07-bc26c5a3d878...
+2024-12-03 11:55:19,507 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,508 - INFO - number of orbitals:  88
+2024-12-03 11:55:19,508 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:55:19,508 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:55:19,508 - INFO - moving on ...
+2024-12-03 11:55:19,508 - INFO - parsing ../problem_instances/problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json
+2024-12-03 11:55:19,508 - INFO - problem_instance UUID: cc7044d7-28e0-4fe2-bd6b-c9c758da4776
+2024-12-03 11:55:19,508 - INFO - problem_instance short name: h2_o2_0
+2024-12-03 11:55:19,508 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 11:55:19,508 - INFO - task UUID: 85743547-31ba-48ff-b854-220e4b9b620f...
+2024-12-03 11:55:19,509 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,509 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,509 - INFO - number of supporting files: 2
+2024-12-03 11:55:19,509 - INFO - supporting data file UUID: 459b2739-8810-4cd9-82c4-4285c36a0193.
+2024-12-03 11:55:19,509 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz.
+2024-12-03 11:55:19,509 - INFO - assuming fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz is an FCIDUMP file.
+2024-12-03 11:55:19,514 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,514 - INFO - instance_data_object_uuid 459b2739-8810-4cd9-82c4-4285c36a0193 is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,515 - INFO - supporting data file UUID: ba9db214-256b-4302-9fc3-53c07a2a38f7.
+2024-12-03 11:55:19,515 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk.
+2024-12-03 11:55:19,515 - INFO - assuming h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 11:55:19,515 - INFO - task UUID: ae328238-7f54-43e2-bf9a-01c60563e578...
+2024-12-03 11:55:19,516 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,516 - INFO - number of orbitals:  88
+2024-12-03 11:55:19,516 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:55:19,516 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:55:19,516 - INFO - moving on ...
+2024-12-03 11:55:19,516 - INFO - parsing ../problem_instances/problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json
+2024-12-03 11:55:19,516 - INFO - problem_instance UUID: 33c9a058-7a67-454c-856c-2519ba55b44d
+2024-12-03 11:55:19,516 - INFO - problem_instance short name: Fe_1
+2024-12-03 11:55:19,516 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 11:55:19,516 - INFO - task UUID: a7e26b10-bd6b-457c-978e-9050f6529007...
+2024-12-03 11:55:19,517 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,517 - INFO - number of orbitals:  54
+2024-12-03 11:55:19,517 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:55:19,517 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:55:19,517 - INFO - moving on ...
+2024-12-03 11:55:19,518 - INFO - task UUID: 6ab8d16c-b8f3-4780-b278-dad81646ca8c...
+2024-12-03 11:55:19,518 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,519 - INFO - number of orbitals:  88
+2024-12-03 11:55:19,519 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:55:19,519 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:55:19,519 - INFO - moving on ...
+2024-12-03 11:55:19,519 - INFO - parsing ../problem_instances/problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json
+2024-12-03 11:55:19,519 - INFO - problem_instance UUID: 208f2e50-2b56-4e72-815a-cba5cec1264c
+2024-12-03 11:55:19,519 - INFO - problem_instance short name: h2_s_0
+2024-12-03 11:55:19,519 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 11:55:19,519 - INFO - task UUID: f2f09d9f-8328-4d4a-ba91-089f9e56bf0d...
+2024-12-03 11:55:19,520 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,520 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,520 - INFO - number of supporting files: 2
+2024-12-03 11:55:19,520 - INFO - supporting data file UUID: 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.
+2024-12-03 11:55:19,520 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz.
+2024-12-03 11:55:19,520 - INFO - assuming fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz is an FCIDUMP file.
+2024-12-03 11:55:19,525 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,525 - INFO - instance_data_object_uuid 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9 is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,525 - INFO - supporting data file UUID: b28fc567-776a-49e9-b537-f885125f2e41.
+2024-12-03 11:55:19,525 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk.
+2024-12-03 11:55:19,525 - INFO - assuming h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 11:55:19,525 - INFO - task UUID: 3d5186f9-82b3-4de0-9bc1-242d7bdb678a...
+2024-12-03 11:55:19,526 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,527 - INFO - number of orbitals:  119
+2024-12-03 11:55:19,527 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:55:19,527 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:55:19,527 - INFO - moving on ...
+2024-12-03 11:55:19,527 - INFO - task UUID: ec0baf59-05f5-49df-b5e5-8f887d822a10...
+2024-12-03 11:55:19,528 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,528 - INFO - number of orbitals:  62
+2024-12-03 11:55:19,528 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:55:19,528 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:55:19,528 - INFO - moving on ...
+2024-12-03 11:55:19,528 - INFO - parsing ../problem_instances/problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json
+2024-12-03 11:55:19,528 - INFO - problem_instance UUID: 1448d27d-bfa9-470f-a6c8-864a295b66f4
+2024-12-03 11:55:19,528 - INFO - problem_instance short name: Cu_0
+2024-12-03 11:55:19,528 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 11:55:19,528 - INFO - task UUID: 7f0518e8-e2c8-4912-8268-4de4cd504084...
+2024-12-03 11:55:19,529 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,529 - INFO - number of orbitals:  54
+2024-12-03 11:55:19,529 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:55:19,529 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:55:19,529 - INFO - moving on ...
+2024-12-03 11:55:19,529 - INFO - task UUID: 0f5171c4-cf55-4a82-99a2-c72edebce9c9...
+2024-12-03 11:55:19,530 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,530 - INFO - number of orbitals:  88
+2024-12-03 11:55:19,531 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:55:19,531 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:55:19,531 - INFO - moving on ...
+2024-12-03 11:55:19,531 - INFO - parsing ../problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
+2024-12-03 11:55:19,531 - INFO - problem_instance UUID: dc8bdc56-5ebd-4996-6b81-81b1a06d8c76
+2024-12-03 11:55:19,531 - INFO - problem_instance short name: blue_dimer
+2024-12-03 11:55:19,531 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-03 11:55:19,531 - INFO - task UUID: 9da97ef6-4bad-4c82-8576-9b8e539a7ba8...
+2024-12-03 11:55:19,531 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,531 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,531 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,532 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,533 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,533 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,533 - INFO - supporting data file UUID: 46967cfc-d867-40e8-bef0-9655c46cef29.
+2024-12-03 11:55:19,533 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz.
+2024-12-03 11:55:19,533 - INFO - assuming fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz is an FCIDUMP file.
+2024-12-03 11:55:19,538 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,538 - INFO - instance_data_object_uuid 46967cfc-d867-40e8-bef0-9655c46cef29 is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,538 - INFO - task UUID: f20db1b1-86e3-4ddf-96ff-a6d37f331935...
+2024-12-03 11:55:19,538 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,538 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,538 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,539 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,540 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,540 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,540 - INFO - supporting data file UUID: 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.
+2024-12-03 11:55:19,540 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz.
+2024-12-03 11:55:19,540 - INFO - assuming fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz is an FCIDUMP file.
+2024-12-03 11:55:19,545 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,545 - INFO - instance_data_object_uuid 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5 is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,545 - INFO - task UUID: 742be33c-0982-4b06-b324-1d86242e28d9...
+2024-12-03 11:55:19,545 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,546 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,546 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,547 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,547 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,547 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,547 - INFO - supporting data file UUID: 7db0f859-073f-46af-9325-016a67229a4b.
+2024-12-03 11:55:19,547 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz.
+2024-12-03 11:55:19,547 - INFO - assuming fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz is an FCIDUMP file.
+2024-12-03 11:55:19,552 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,552 - INFO - instance_data_object_uuid 7db0f859-073f-46af-9325-016a67229a4b is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,552 - INFO - task UUID: 3b49563d-948a-4ecb-84a0-d3c0c2c0d217...
+2024-12-03 11:55:19,553 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,553 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,553 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,554 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,554 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,554 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,554 - INFO - supporting data file UUID: 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.
+2024-12-03 11:55:19,554 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz.
+2024-12-03 11:55:19,554 - INFO - assuming fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz is an FCIDUMP file.
+2024-12-03 11:55:19,559 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,559 - INFO - instance_data_object_uuid 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,560 - INFO - task UUID: 950da653-13ce-4cd7-95d8-5045ab03d4bc...
+2024-12-03 11:55:19,560 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,560 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,560 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,561 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,561 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,561 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,561 - INFO - supporting data file UUID: a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.
+2024-12-03 11:55:19,562 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz.
+2024-12-03 11:55:19,562 - INFO - assuming fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz is an FCIDUMP file.
+2024-12-03 11:55:19,567 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,567 - INFO - instance_data_object_uuid a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,567 - INFO - task UUID: 13821f5c-78a6-485c-9006-a17a234cde9f...
+2024-12-03 11:55:19,567 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,567 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,567 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,568 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,569 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,569 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,569 - INFO - supporting data file UUID: d9707874-28d5-48b6-824e-a2e6c8753437.
+2024-12-03 11:55:19,569 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz.
+2024-12-03 11:55:19,569 - INFO - assuming fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz is an FCIDUMP file.
+2024-12-03 11:55:19,574 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,575 - INFO - instance_data_object_uuid d9707874-28d5-48b6-824e-a2e6c8753437 is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,575 - INFO - task UUID: 765594e5-44ac-41a2-89a7-f2ac03536379...
+2024-12-03 11:55:19,575 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,575 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,575 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,576 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,577 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,577 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,577 - INFO - supporting data file UUID: 727ab190-e399-4bb6-a9b3-20ae57789bac.
+2024-12-03 11:55:19,577 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz.
+2024-12-03 11:55:19,577 - INFO - assuming fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz is an FCIDUMP file.
+2024-12-03 11:55:19,582 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,582 - INFO - instance_data_object_uuid 727ab190-e399-4bb6-a9b3-20ae57789bac is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,582 - INFO - task UUID: 858b9683-fc6c-4ebe-8c33-27f0d848f24f...
+2024-12-03 11:55:19,582 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,582 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,582 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,583 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,584 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,584 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,584 - INFO - supporting data file UUID: e986eb83-6b9d-439e-85ca-a9b931eef4a2.
+2024-12-03 11:55:19,584 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz.
+2024-12-03 11:55:19,584 - INFO - assuming fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz is an FCIDUMP file.
+2024-12-03 11:55:19,589 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,590 - INFO - instance_data_object_uuid e986eb83-6b9d-439e-85ca-a9b931eef4a2 is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,590 - INFO - task UUID: 1a013e9f-7eab-4a1b-b486-1d9e2d99e754...
+2024-12-03 11:55:19,590 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,590 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,590 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,591 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,592 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,592 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,592 - INFO - supporting data file UUID: 6bf3207c-664b-4ed3-8e74-82b42e277234.
+2024-12-03 11:55:19,592 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz.
+2024-12-03 11:55:19,592 - INFO - assuming fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz is an FCIDUMP file.
+2024-12-03 11:55:19,597 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,598 - INFO - instance_data_object_uuid 6bf3207c-664b-4ed3-8e74-82b42e277234 is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,598 - INFO - task UUID: 001a0d11-165a-49c5-a334-643023029f40...
+2024-12-03 11:55:19,598 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,598 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,598 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,599 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,600 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,600 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,600 - INFO - supporting data file UUID: fb3ecfad-6450-423e-aa58-d5cddab6f0f6.
+2024-12-03 11:55:19,600 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz.
+2024-12-03 11:55:19,600 - INFO - assuming fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz is an FCIDUMP file.
+2024-12-03 11:55:19,605 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,606 - INFO - instance_data_object_uuid fb3ecfad-6450-423e-aa58-d5cddab6f0f6 is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,606 - INFO - task UUID: 1c9508e3-b9fe-44f1-ae58-c6339ef43f47...
+2024-12-03 11:55:19,606 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,606 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,606 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,607 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,608 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,608 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,608 - INFO - supporting data file UUID: dc406285-bac1-4b99-afbf-06728b7d699b.
+2024-12-03 11:55:19,608 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz.
+2024-12-03 11:55:19,608 - INFO - assuming fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz is an FCIDUMP file.
+2024-12-03 11:55:19,613 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,613 - INFO - instance_data_object_uuid dc406285-bac1-4b99-afbf-06728b7d699b is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,613 - INFO - task UUID: 6713517a-ab65-4381-aae1-0839dcd6c1a0...
+2024-12-03 11:55:19,613 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,613 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,613 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,615 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,615 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,615 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,615 - INFO - supporting data file UUID: af9d6a83-7898-4c13-80eb-a83a533ebf2d.
+2024-12-03 11:55:19,615 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz.
+2024-12-03 11:55:19,615 - INFO - assuming fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz is an FCIDUMP file.
+2024-12-03 11:55:19,621 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,621 - INFO - instance_data_object_uuid af9d6a83-7898-4c13-80eb-a83a533ebf2d is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,621 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
+2024-12-03 11:55:19,621 - INFO - problem_instance UUID: a37c86c0-1937-4f05-83ab-08a5fd104b7e
+2024-12-03 11:55:19,621 - INFO - problem_instance short name: planted_solution_0003
+2024-12-03 11:55:19,621 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 11:55:19,621 - INFO - task UUID: 472bbfb1-c081-4df6-b966-32ce1194ab8c...
+2024-12-03 11:55:19,622 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,623 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,623 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,623 - INFO - supporting data file UUID: efddd28a-383d-4929-9335-22e54ba2ffbe.
+2024-12-03 11:55:19,623 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz.
+2024-12-03 11:55:19,623 - INFO - assuming fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz is an FCIDUMP file.
+2024-12-03 11:55:19,628 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,628 - INFO - instance_data_object_uuid efddd28a-383d-4929-9335-22e54ba2ffbe is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,628 - INFO - parsing ../problem_instances/problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json
+2024-12-03 11:55:19,629 - INFO - problem_instance UUID: ea2e13c5-6d80-466e-bd6b-6289e10ed82b
+2024-12-03 11:55:19,629 - INFO - problem_instance short name: h_o_cl_0
+2024-12-03 11:55:19,629 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 11:55:19,629 - INFO - task UUID: bd44e482-057d-42c3-a052-cbd952fa8025...
+2024-12-03 11:55:19,630 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,630 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,630 - INFO - number of supporting files: 2
+2024-12-03 11:55:19,630 - INFO - supporting data file UUID: 95dec49b-7d4e-4889-9e31-97e21db7b329.
+2024-12-03 11:55:19,630 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz.
+2024-12-03 11:55:19,630 - INFO - assuming fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz is an FCIDUMP file.
+2024-12-03 11:55:19,635 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,636 - INFO - instance_data_object_uuid 95dec49b-7d4e-4889-9e31-97e21db7b329 is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,636 - INFO - supporting data file UUID: aa593c42-1dff-4302-b3f6-85eb6945f108.
+2024-12-03 11:55:19,636 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk.
+2024-12-03 11:55:19,636 - INFO - assuming h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 11:55:19,636 - INFO - task UUID: fea4b4a2-64a1-45c3-a760-83aec702bdca...
+2024-12-03 11:55:19,637 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,637 - INFO - number of orbitals:  78
+2024-12-03 11:55:19,637 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 11:55:19,637 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 11:55:19,637 - INFO - moving on ...
+2024-12-03 11:55:19,637 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
+2024-12-03 11:55:19,637 - INFO - problem_instance UUID: 7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13
+2024-12-03 11:55:19,637 - INFO - problem_instance short name: planted_solution_0005
+2024-12-03 11:55:19,637 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 11:55:19,637 - INFO - task UUID: a41a284c-7baa-438e-9323-532091c7a78f...
+2024-12-03 11:55:19,638 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,639 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,639 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,639 - INFO - supporting data file UUID: 0ddeaaab-a6ef-436b-8189-290afa6408ea.
+2024-12-03 11:55:19,639 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz.
+2024-12-03 11:55:19,639 - INFO - assuming fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz is an FCIDUMP file.
+2024-12-03 11:55:19,644 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,644 - INFO - instance_data_object_uuid 0ddeaaab-a6ef-436b-8189-290afa6408ea is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,644 - INFO - parsing ../problem_instances/problem_instance.ru_macho.b78a10f2-ce8a-43c0-69ec-4cf666d8e85c.json
+2024-12-03 11:55:19,644 - INFO - problem_instance UUID: b78a10f2-ce8a-43c0-69ec-4cf666d8e85c
+2024-12-03 11:55:19,644 - INFO - problem_instance short name: ru_macho
+2024-12-03 11:55:19,645 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-03 11:55:19,645 - INFO - task UUID: 4357d5bb-ed2b-466a-947b-e868afb81d3d...
+2024-12-03 11:55:19,645 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,645 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,645 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,646 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,646 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,646 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,646 - INFO - supporting data file UUID: 1dc29784-ab7f-45a1-9821-31fea4363d74.
+2024-12-03 11:55:19,647 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz.
+2024-12-03 11:55:19,647 - INFO - assuming fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz is an FCIDUMP file.
+2024-12-03 11:55:19,651 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,652 - INFO - instance_data_object_uuid 1dc29784-ab7f-45a1-9821-31fea4363d74 is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,652 - INFO - task UUID: b164af91-a758-445c-8e78-610ffd2ad795...
+2024-12-03 11:55:19,652 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,652 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,652 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,653 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,654 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,654 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,654 - INFO - supporting data file UUID: 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.
+2024-12-03 11:55:19,654 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz.
+2024-12-03 11:55:19,654 - INFO - assuming fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz is an FCIDUMP file.
+2024-12-03 11:55:19,659 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,659 - INFO - instance_data_object_uuid 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2 is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,659 - INFO - task UUID: 28bd4997-c04c-4914-9984-0101713041fe...
+2024-12-03 11:55:19,660 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,660 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,660 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,661 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,661 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,661 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,662 - INFO - supporting data file UUID: 587f69a8-4295-4d6d-811e-0eacfbc5f6dd.
+2024-12-03 11:55:19,662 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz.
+2024-12-03 11:55:19,662 - INFO - assuming fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz is an FCIDUMP file.
+2024-12-03 11:55:19,667 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,667 - INFO - instance_data_object_uuid 587f69a8-4295-4d6d-811e-0eacfbc5f6dd is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,667 - INFO - task UUID: dcf2b441-b297-4a89-ae18-5778ec2d674d...
+2024-12-03 11:55:19,667 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,667 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,667 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,668 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,669 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,669 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,669 - INFO - supporting data file UUID: 46aea10c-d57f-4133-9837-3c57d474d9a2.
+2024-12-03 11:55:19,669 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz.
+2024-12-03 11:55:19,669 - INFO - assuming fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz is an FCIDUMP file.
+2024-12-03 11:55:19,674 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,675 - INFO - instance_data_object_uuid 46aea10c-d57f-4133-9837-3c57d474d9a2 is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,675 - INFO - task UUID: 6346b7fe-a4a5-4b10-a79b-706d4339923e...
+2024-12-03 11:55:19,675 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,675 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,675 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,676 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,677 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,677 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,677 - INFO - supporting data file UUID: 496aaf89-2cdf-43cf-8b25-246e915cc8b5.
+2024-12-03 11:55:19,677 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz.
+2024-12-03 11:55:19,677 - INFO - assuming fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz is an FCIDUMP file.
+2024-12-03 11:55:19,682 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,683 - INFO - instance_data_object_uuid 496aaf89-2cdf-43cf-8b25-246e915cc8b5 is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,683 - INFO - task UUID: 68db6781-dd54-43c4-b667-7b754c4d5cdb...
+2024-12-03 11:55:19,683 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,683 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,683 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,684 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,685 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,685 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,685 - INFO - supporting data file UUID: 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.
+2024-12-03 11:55:19,685 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz.
+2024-12-03 11:55:19,685 - INFO - assuming fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz is an FCIDUMP file.
+2024-12-03 11:55:19,690 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,691 - INFO - instance_data_object_uuid 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7 is already in the feature database.  Skipping it!
+2024-12-03 11:55:19,691 - INFO - task UUID: d3ecd428-ee03-4d8b-aa14-af4d935781ed...
+2024-12-03 11:55:19,691 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 11:55:19,691 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 11:55:19,691 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 11:55:19,692 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 11:55:19,693 - INFO - attempting to process the Hamiltonian...
+2024-12-03 11:55:19,693 - INFO - number of supporting files: 1
+2024-12-03 11:55:19,693 - INFO - supporting data file UUID: e5e63f77-dbaa-431c-a53f-93c0f4c0758d.
+2024-12-03 11:55:19,693 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.4_ts_ru_macho_co2_noncan_0.2_new.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.gz.
+2024-12-03 11:55:19,693 - INFO - assuming fcidump.4_ts_ru_macho_co2_noncan_0.2_new.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.gz is an FCIDUMP file.
+2024-12-03 11:55:19,698 - INFO - number of entries in Hamiltonian_features.csv:  92
+2024-12-03 11:55:19,699 - INFO - did NOT find instance_data_object_uuid e5e63f77-dbaa-431c-a53f-93c0f4c0758d in database.
+2024-12-03 11:55:19,699 - INFO - Processing instance_data_object_uuid e5e63f77-dbaa-431c-a53f-93c0f4c0758d ...
+2024-12-03 11:55:19,699 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.4_ts_ru_macho_co2_noncan_0.2_new.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.gz...
+2024-12-03 11:55:19,744 - INFO - Connected (version 2.0, client 0)
+2024-12-03 11:55:20,301 - INFO - Authentication (publickey) successful!
+2024-12-03 11:55:20,323 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 11:55:20,590 - INFO - [chan 0] sftp session closed.
+2024-12-03 11:55:20,590 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 11:55:20,591 - INFO - decompressing file fcidump.4_ts_ru_macho_co2_noncan_0.2_new.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.gz...
+2024-12-03 11:55:20,741 - INFO - this script has been running for 1.89 hours.
+2024-12-03 11:55:20,741 - INFO - ===============================================
+2024-12-03 11:55:20,741 - INFO - calculating Hamiltonian features...
+2024-12-03 11:55:20,741 - INFO - reading data from fcidump.4_ts_ru_macho_co2_noncan_0.2_new.e5e63f77-dbaa-431c-a53f-93c0f4c0758d
+2024-12-03 11:55:21,927 - INFO - finished reading FCIDUMP data.
+2024-12-03 11:55:21,927 - INFO - data['NORB']: 45
+2024-12-03 11:55:21,927 - INFO - len(data['H1']): 45
+2024-12-03 11:55:21,927 - INFO - ao2mo.restore...
+2024-12-03 11:55:21,933 - INFO - done.
+2024-12-03 11:55:21,934 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 11:55:21,934 - INFO - done.
+2024-12-03 11:55:21,934 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 12:12:06,946 - INFO - done.
+2024-12-03 12:12:06,946 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 12:13:31,824 - INFO - done.
+2024-12-03 12:13:31,825 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 12:13:40,882 - INFO - done.
+2024-12-03 12:13:40,883 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 12:13:41,497 - INFO - done.
+2024-12-03 12:13:41,498 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 12:13:41,498 - INFO - done.
+2024-12-03 12:13:41,498 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 12:13:41,499 - INFO - done.
+2024-12-03 12:13:42,162 - INFO - Hamiltonian features calculation run time (seconds): 1101.420777
+2024-12-03 12:13:42,163 - INFO - wrote df_eigs to file: df_eigs.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.bin
+2024-12-03 12:13:42,163 - INFO - deleting file fcidump.4_ts_ru_macho_co2_noncan_0.2_new.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.
+2024-12-03 12:13:42,166 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 12:13:42,172 - INFO - this script has been running for 2.19 hours.
+2024-12-03 12:13:42,173 - INFO - task UUID: 89253c8f-0f01-4046-a138-1bada22f0a6a...
+2024-12-03 12:13:42,173 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 12:13:42,173 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 12:13:42,174 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 12:13:42,175 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:13:42,176 - INFO - attempting to process the Hamiltonian...
+2024-12-03 12:13:42,176 - INFO - number of supporting files: 1
+2024-12-03 12:13:42,176 - INFO - supporting data file UUID: d7bea809-6e34-49f8-8daf-8d728dd18268.
+2024-12-03 12:13:42,177 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz.
+2024-12-03 12:13:42,177 - INFO - assuming fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz is an FCIDUMP file.
+2024-12-03 12:13:42,182 - INFO - number of entries in Hamiltonian_features.csv:  93
+2024-12-03 12:13:42,183 - INFO - instance_data_object_uuid d7bea809-6e34-49f8-8daf-8d728dd18268 is already in the feature database.  Skipping it!
+2024-12-03 12:13:42,183 - INFO - task UUID: 842d2152-2f91-4dce-b088-7ed26afb2381...
+2024-12-03 12:13:42,183 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 12:13:42,184 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 12:13:42,184 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 12:13:42,185 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:13:42,186 - INFO - attempting to process the Hamiltonian...
+2024-12-03 12:13:42,186 - INFO - number of supporting files: 1
+2024-12-03 12:13:42,187 - INFO - supporting data file UUID: 73ae455f-a729-4fac-a626-5654b03c1ef5.
+2024-12-03 12:13:42,187 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.6_ts_ru_macho_melact_noncan_0.2_new.73ae455f-a729-4fac-a626-5654b03c1ef5.gz.
+2024-12-03 12:13:42,187 - INFO - assuming fcidump.6_ts_ru_macho_melact_noncan_0.2_new.73ae455f-a729-4fac-a626-5654b03c1ef5.gz is an FCIDUMP file.
+2024-12-03 12:13:42,192 - INFO - number of entries in Hamiltonian_features.csv:  93
+2024-12-03 12:13:42,193 - INFO - did NOT find instance_data_object_uuid 73ae455f-a729-4fac-a626-5654b03c1ef5 in database.
+2024-12-03 12:13:42,193 - INFO - Processing instance_data_object_uuid 73ae455f-a729-4fac-a626-5654b03c1ef5 ...
+2024-12-03 12:13:42,193 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.6_ts_ru_macho_melact_noncan_0.2_new.73ae455f-a729-4fac-a626-5654b03c1ef5.gz...
+2024-12-03 12:13:42,240 - INFO - Connected (version 2.0, client 0)
+2024-12-03 12:13:42,785 - INFO - Authentication (publickey) successful!
+2024-12-03 12:13:42,806 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 12:13:42,984 - INFO - [chan 0] sftp session closed.
+2024-12-03 12:13:42,985 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 12:13:42,985 - INFO - decompressing file fcidump.6_ts_ru_macho_melact_noncan_0.2_new.73ae455f-a729-4fac-a626-5654b03c1ef5.gz...
+2024-12-03 12:13:43,140 - INFO - this script has been running for 2.19 hours.
+2024-12-03 12:13:43,140 - INFO - ===============================================
+2024-12-03 12:13:43,140 - INFO - calculating Hamiltonian features...
+2024-12-03 12:13:43,140 - INFO - reading data from fcidump.6_ts_ru_macho_melact_noncan_0.2_new.73ae455f-a729-4fac-a626-5654b03c1ef5
+2024-12-03 12:13:44,062 - INFO - finished reading FCIDUMP data.
+2024-12-03 12:13:44,062 - INFO - data['NORB']: 42
+2024-12-03 12:13:44,062 - INFO - len(data['H1']): 42
+2024-12-03 12:13:44,062 - INFO - ao2mo.restore...
+2024-12-03 12:13:44,067 - INFO - done.
+2024-12-03 12:13:44,067 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 12:13:44,068 - INFO - done.
+2024-12-03 12:13:44,068 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 12:26:24,545 - INFO - done.
+2024-12-03 12:26:24,545 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 12:27:28,470 - INFO - done.
+2024-12-03 12:27:28,470 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 12:27:34,714 - INFO - done.
+2024-12-03 12:27:34,714 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 12:27:35,104 - INFO - done.
+2024-12-03 12:27:35,105 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 12:27:35,106 - INFO - done.
+2024-12-03 12:27:35,106 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 12:27:35,107 - INFO - done.
+2024-12-03 12:27:35,593 - INFO - Hamiltonian features calculation run time (seconds): 832.452655
+2024-12-03 12:27:35,594 - INFO - wrote df_eigs to file: df_eigs.73ae455f-a729-4fac-a626-5654b03c1ef5.bin
+2024-12-03 12:27:35,595 - INFO - deleting file fcidump.6_ts_ru_macho_melact_noncan_0.2_new.73ae455f-a729-4fac-a626-5654b03c1ef5.
+2024-12-03 12:27:35,597 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 12:27:35,604 - INFO - this script has been running for 2.43 hours.
+2024-12-03 12:27:35,604 - INFO - parsing ../problem_instances/problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json
+2024-12-03 12:27:35,605 - INFO - problem_instance UUID: 13c7144d-047e-4431-8d02-0b1d14c0526b
+2024-12-03 12:27:35,605 - INFO - problem_instance short name: si_h4_0
+2024-12-03 12:27:35,606 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 12:27:35,606 - INFO - task UUID: 2eaee11d-c1a0-4d2b-b29b-a38e658572f2...
+2024-12-03 12:27:35,607 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:27:35,608 - INFO - attempting to process the Hamiltonian...
+2024-12-03 12:27:35,609 - INFO - number of supporting files: 2
+2024-12-03 12:27:35,609 - INFO - supporting data file UUID: c37edb04-5163-4d5c-a54e-df5887f0d82e.
+2024-12-03 12:27:35,609 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz.
+2024-12-03 12:27:35,610 - INFO - assuming fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz is an FCIDUMP file.
+2024-12-03 12:27:35,615 - INFO - number of entries in Hamiltonian_features.csv:  94
+2024-12-03 12:27:35,616 - INFO - instance_data_object_uuid c37edb04-5163-4d5c-a54e-df5887f0d82e is already in the feature database.  Skipping it!
+2024-12-03 12:27:35,616 - INFO - supporting data file UUID: de9aba1e-5c4d-4372-8895-d1495c7af8fa.
+2024-12-03 12:27:35,617 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk.
+2024-12-03 12:27:35,617 - INFO - assuming si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 12:27:35,617 - INFO - task UUID: 6ca72d49-425b-43f3-96e7-4067bacd0596...
+2024-12-03 12:27:35,619 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:27:35,619 - INFO - number of orbitals:  90
+2024-12-03 12:27:35,620 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 12:27:35,620 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 12:27:35,621 - INFO - moving on ...
+2024-12-03 12:27:35,621 - INFO - parsing ../problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json
+2024-12-03 12:27:35,622 - INFO - problem_instance UUID: 3987b2dd-25bc-44e2-b516-dbc3f670a9c3
+2024-12-03 12:27:35,622 - INFO - problem_instance short name: c_o2_0
+2024-12-03 12:27:35,622 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 12:27:35,623 - INFO - task UUID: 615c9d78-2b84-4c7b-ab6b-ba05b188f50a...
+2024-12-03 12:27:35,624 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:27:35,625 - INFO - attempting to process the Hamiltonian...
+2024-12-03 12:27:35,625 - INFO - number of supporting files: 2
+2024-12-03 12:27:35,626 - INFO - supporting data file UUID: b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.
+2024-12-03 12:27:35,626 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz.
+2024-12-03 12:27:35,626 - INFO - assuming fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz is an FCIDUMP file.
+2024-12-03 12:27:35,632 - INFO - number of entries in Hamiltonian_features.csv:  94
+2024-12-03 12:27:35,633 - INFO - did NOT find instance_data_object_uuid b45cfaee-dd16-4f80-963d-ab0f9cc4dab5 in database.
+2024-12-03 12:27:35,633 - INFO - Processing instance_data_object_uuid b45cfaee-dd16-4f80-963d-ab0f9cc4dab5 ...
+2024-12-03 12:27:35,634 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz...
+2024-12-03 12:27:35,681 - INFO - Connected (version 2.0, client 0)
+2024-12-03 12:27:36,200 - INFO - Authentication (publickey) successful!
+2024-12-03 12:27:36,215 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 12:27:36,743 - INFO - [chan 0] sftp session closed.
+2024-12-03 12:27:36,744 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 12:27:36,744 - INFO - decompressing file fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz...
+2024-12-03 12:27:36,856 - INFO - this script has been running for 2.43 hours.
+2024-12-03 12:27:36,856 - INFO - ===============================================
+2024-12-03 12:27:36,856 - INFO - calculating Hamiltonian features...
+2024-12-03 12:27:36,856 - INFO - reading data from fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5
+2024-12-03 12:27:37,651 - INFO - finished reading FCIDUMP data.
+2024-12-03 12:27:37,651 - INFO - data['NORB']: 42
+2024-12-03 12:27:37,651 - INFO - len(data['H1']): 42
+2024-12-03 12:27:37,651 - INFO - ao2mo.restore...
+2024-12-03 12:27:37,655 - INFO - done.
+2024-12-03 12:27:37,655 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 12:27:37,655 - INFO - done.
+2024-12-03 12:27:37,655 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 12:32:27,942 - INFO - done.
+2024-12-03 12:32:27,942 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 12:32:41,226 - INFO - done.
+2024-12-03 12:32:41,227 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 12:32:42,363 - INFO - done.
+2024-12-03 12:32:42,364 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 12:32:42,790 - INFO - done.
+2024-12-03 12:32:42,790 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 12:32:42,791 - INFO - done.
+2024-12-03 12:32:42,792 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 12:32:42,792 - INFO - done.
+2024-12-03 12:32:42,943 - INFO - Hamiltonian features calculation run time (seconds): 306.087092
+2024-12-03 12:32:42,945 - INFO - wrote df_eigs to file: df_eigs.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.bin
+2024-12-03 12:32:42,945 - INFO - deleting file fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.
+2024-12-03 12:32:42,948 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 12:32:42,953 - INFO - this script has been running for 2.51 hours.
+2024-12-03 12:32:42,954 - INFO - supporting data file UUID: 6220544f-c707-41a9-ad9a-40ff8ecd9806.
+2024-12-03 12:32:42,954 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o2_cc-pVDZ.6220544f-c707-41a9-ad9a-40ff8ecd9806.chk.
+2024-12-03 12:32:42,955 - INFO - assuming c_o2_cc-pVDZ.6220544f-c707-41a9-ad9a-40ff8ecd9806.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 12:32:42,955 - INFO - task UUID: a091c1a1-bde2-4a83-bf58-5010f7a8e1d4...
+2024-12-03 12:32:42,957 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:32:42,958 - INFO - number of orbitals:  90
+2024-12-03 12:32:42,958 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 12:32:42,958 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 12:32:42,959 - INFO - moving on ...
+2024-12-03 12:32:42,959 - INFO - parsing ../problem_instances/problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json
+2024-12-03 12:32:42,960 - INFO - problem_instance UUID: 892e3341-7186-44c6-9a1a-20f270ddc8b8
+2024-12-03 12:32:42,960 - INFO - problem_instance short name: h_f_0
+2024-12-03 12:32:42,961 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 12:32:42,961 - INFO - task UUID: b59bd259-4941-4cec-bca5-e2795c35d8e0...
+2024-12-03 12:32:42,963 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:32:42,963 - INFO - attempting to process the Hamiltonian...
+2024-12-03 12:32:42,964 - INFO - number of supporting files: 2
+2024-12-03 12:32:42,964 - INFO - supporting data file UUID: b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.
+2024-12-03 12:32:42,964 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz.
+2024-12-03 12:32:42,964 - INFO - assuming fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz is an FCIDUMP file.
+2024-12-03 12:32:42,970 - INFO - number of entries in Hamiltonian_features.csv:  95
+2024-12-03 12:32:42,971 - INFO - instance_data_object_uuid b93a2eeb-79c3-4f98-8919-f5e0aaedcea7 is already in the feature database.  Skipping it!
+2024-12-03 12:32:42,971 - INFO - supporting data file UUID: 3bb657ac-2131-4ee7-9859-9e4ff876245a.
+2024-12-03 12:32:42,971 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk.
+2024-12-03 12:32:42,971 - INFO - assuming h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 12:32:42,971 - INFO - task UUID: 9e3c577f-a25d-42f5-a809-61dfb63a52de...
+2024-12-03 12:32:42,973 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:32:42,973 - INFO - number of orbitals:  85
+2024-12-03 12:32:42,973 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 12:32:42,973 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 12:32:42,973 - INFO - moving on ...
+2024-12-03 12:32:42,973 - INFO - task UUID: daa86ad6-bda9-4d47-a50d-4ec34801bd82...
+2024-12-03 12:32:42,974 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:32:42,975 - INFO - attempting to process the Hamiltonian...
+2024-12-03 12:32:42,975 - INFO - number of supporting files: 2
+2024-12-03 12:32:42,975 - INFO - supporting data file UUID: 819ffa8e-51ee-4e78-aa07-17686d7a9488.
+2024-12-03 12:32:42,975 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.gz.
+2024-12-03 12:32:42,975 - INFO - assuming fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.gz is an FCIDUMP file.
+2024-12-03 12:32:42,981 - INFO - number of entries in Hamiltonian_features.csv:  95
+2024-12-03 12:32:42,981 - INFO - did NOT find instance_data_object_uuid 819ffa8e-51ee-4e78-aa07-17686d7a9488 in database.
+2024-12-03 12:32:42,981 - INFO - Processing instance_data_object_uuid 819ffa8e-51ee-4e78-aa07-17686d7a9488 ...
+2024-12-03 12:32:42,981 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.gz...
+2024-12-03 12:32:43,027 - INFO - Connected (version 2.0, client 0)
+2024-12-03 12:32:43,589 - INFO - Authentication (publickey) successful!
+2024-12-03 12:32:43,614 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 12:32:43,801 - INFO - [chan 0] sftp session closed.
+2024-12-03 12:32:43,802 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 12:32:43,802 - INFO - decompressing file fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.gz...
+2024-12-03 12:32:43,954 - INFO - this script has been running for 2.51 hours.
+2024-12-03 12:32:43,954 - INFO - ===============================================
+2024-12-03 12:32:43,954 - INFO - calculating Hamiltonian features...
+2024-12-03 12:32:43,954 - INFO - reading data from fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488
+2024-12-03 12:32:45,052 - INFO - finished reading FCIDUMP data.
+2024-12-03 12:32:45,052 - INFO - data['NORB']: 44
+2024-12-03 12:32:45,052 - INFO - len(data['H1']): 44
+2024-12-03 12:32:45,052 - INFO - ao2mo.restore...
+2024-12-03 12:32:45,058 - INFO - done.
+2024-12-03 12:32:45,058 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 12:32:45,058 - INFO - done.
+2024-12-03 12:32:45,058 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 12:39:47,530 - INFO - done.
+2024-12-03 12:39:47,530 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 12:40:19,445 - INFO - done.
+2024-12-03 12:40:19,445 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 12:40:22,611 - INFO - done.
+2024-12-03 12:40:22,612 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 12:40:23,130 - INFO - done.
+2024-12-03 12:40:23,131 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 12:40:23,132 - INFO - done.
+2024-12-03 12:40:23,132 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 12:40:23,132 - INFO - done.
+2024-12-03 12:40:23,435 - INFO - Hamiltonian features calculation run time (seconds): 459.480256
+2024-12-03 12:40:23,436 - INFO - wrote df_eigs to file: df_eigs.819ffa8e-51ee-4e78-aa07-17686d7a9488.bin
+2024-12-03 12:40:23,436 - INFO - deleting file fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.
+2024-12-03 12:40:23,440 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 12:40:23,446 - INFO - this script has been running for 2.64 hours.
+2024-12-03 12:40:23,446 - INFO - supporting data file UUID: 7369a736-b751-4ace-a057-7f6a07194ffa.
+2024-12-03 12:40:23,447 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVTZ.7369a736-b751-4ace-a057-7f6a07194ffa.chk.
+2024-12-03 12:40:23,447 - INFO - assuming h_f_cc-pVTZ.7369a736-b751-4ace-a057-7f6a07194ffa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 12:40:23,448 - INFO - parsing ../problem_instances/problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json
+2024-12-03 12:40:23,449 - INFO - problem_instance UUID: 886ad5bf-d487-48c8-b08c-c9f82b84ed5d
+2024-12-03 12:40:23,449 - INFO - problem_instance short name: CuO_0
+2024-12-03 12:40:23,450 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 12:40:23,450 - INFO - task UUID: 37e1f17b-384d-423d-860b-c75b9dcff951...
+2024-12-03 12:40:23,452 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:40:23,452 - INFO - number of orbitals:  76
+2024-12-03 12:40:23,453 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 12:40:23,453 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 12:40:23,454 - INFO - moving on ...
+2024-12-03 12:40:23,454 - INFO - parsing ../problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json
+2024-12-03 12:40:23,454 - INFO - problem_instance UUID: b8fe08a4-82fe-4636-9812-b1e0666f95b5
+2024-12-03 12:40:23,455 - INFO - problem_instance short name: Cr_0
+2024-12-03 12:40:23,455 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 12:40:23,456 - INFO - task UUID: 5d85532e-9116-48a1-9810-7925c9ed9c57...
+2024-12-03 12:40:23,457 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:40:23,458 - INFO - number of orbitals:  54
+2024-12-03 12:40:23,458 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 12:40:23,459 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 12:40:23,459 - INFO - moving on ...
+2024-12-03 12:40:23,459 - INFO - task UUID: 35b59fd4-e046-4d69-ba52-4b94a7777ac3...
+2024-12-03 12:40:23,463 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:40:23,464 - INFO - number of orbitals:  88
+2024-12-03 12:40:23,464 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 12:40:23,464 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 12:40:23,464 - INFO - moving on ...
+2024-12-03 12:40:23,464 - INFO - parsing ../problem_instances/problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json
+2024-12-03 12:40:23,465 - INFO - problem_instance UUID: 127cfea5-8a7d-45a0-9012-949816a0b8d9
+2024-12-03 12:40:23,465 - INFO - problem_instance short name: n_h3_0
+2024-12-03 12:40:23,465 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 12:40:23,465 - INFO - task UUID: 77c3a92c-066c-4043-a4a1-5e8324014d0b...
+2024-12-03 12:40:23,468 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:40:23,469 - INFO - attempting to process the Hamiltonian...
+2024-12-03 12:40:23,469 - INFO - number of supporting files: 2
+2024-12-03 12:40:23,469 - INFO - supporting data file UUID: 9820e181-088a-4b00-8a14-8cafb952ccdd.
+2024-12-03 12:40:23,469 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz.
+2024-12-03 12:40:23,470 - INFO - assuming fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz is an FCIDUMP file.
+2024-12-03 12:40:23,475 - INFO - number of entries in Hamiltonian_features.csv:  96
+2024-12-03 12:40:23,475 - INFO - instance_data_object_uuid 9820e181-088a-4b00-8a14-8cafb952ccdd is already in the feature database.  Skipping it!
+2024-12-03 12:40:23,476 - INFO - supporting data file UUID: e3cda046-ae0d-47d9-b012-7f1e5f632f71.
+2024-12-03 12:40:23,476 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk.
+2024-12-03 12:40:23,476 - INFO - assuming n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 12:40:23,476 - INFO - task UUID: 1094e868-f84e-403b-9b54-50802b1cdb60...
+2024-12-03 12:40:23,477 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:40:23,477 - INFO - number of orbitals:  72
+2024-12-03 12:40:23,477 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 12:40:23,477 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 12:40:23,477 - INFO - moving on ...
+2024-12-03 12:40:23,477 - INFO - parsing ../problem_instances/problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json
+2024-12-03 12:40:23,477 - INFO - problem_instance UUID: 162f41da-af43-427c-a8bc-ae9fa97ace95
+2024-12-03 12:40:23,477 - INFO - problem_instance short name: O_0
+2024-12-03 12:40:23,478 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 12:40:23,478 - INFO - task UUID: 402d5237-16a3-4eb8-8bd4-5dcf2cb14c36...
+2024-12-03 12:40:23,479 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:40:23,479 - INFO - attempting to process the Hamiltonian...
+2024-12-03 12:40:23,479 - INFO - number of supporting files: 2
+2024-12-03 12:40:23,479 - INFO - supporting data file UUID: c3e26bde-f8e2-4e34-a833-9176dc6c5d58.
+2024-12-03 12:40:23,479 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz.
+2024-12-03 12:40:23,479 - INFO - assuming fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz is an FCIDUMP file.
+2024-12-03 12:40:23,484 - INFO - number of entries in Hamiltonian_features.csv:  96
+2024-12-03 12:40:23,485 - INFO - instance_data_object_uuid c3e26bde-f8e2-4e34-a833-9176dc6c5d58 is already in the feature database.  Skipping it!
+2024-12-03 12:40:23,485 - INFO - supporting data file UUID: ea4019d6-415e-4efd-8627-d973327ce19e.
+2024-12-03 12:40:23,485 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk.
+2024-12-03 12:40:23,485 - INFO - assuming O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 12:40:23,485 - INFO - task UUID: b4e88a1e-f05f-4ff7-bd91-b24a5073c6ca...
+2024-12-03 12:40:23,486 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:40:23,486 - INFO - number of orbitals:  79
+2024-12-03 12:40:23,486 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 12:40:23,486 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 12:40:23,486 - INFO - moving on ...
+2024-12-03 12:40:23,486 - INFO - task UUID: 85a3a8d6-f2c7-458c-bbc3-25fd76d9afc0...
+2024-12-03 12:40:23,487 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:40:23,487 - INFO - attempting to process the Hamiltonian...
+2024-12-03 12:40:23,488 - INFO - number of supporting files: 2
+2024-12-03 12:40:23,488 - INFO - supporting data file UUID: 1661aaae-621a-430d-990a-bcbbbe270dfb.
+2024-12-03 12:40:23,488 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.gz.
+2024-12-03 12:40:23,488 - INFO - assuming fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.gz is an FCIDUMP file.
+2024-12-03 12:40:23,493 - INFO - number of entries in Hamiltonian_features.csv:  96
+2024-12-03 12:40:23,493 - INFO - did NOT find instance_data_object_uuid 1661aaae-621a-430d-990a-bcbbbe270dfb in database.
+2024-12-03 12:40:23,493 - INFO - Processing instance_data_object_uuid 1661aaae-621a-430d-990a-bcbbbe270dfb ...
+2024-12-03 12:40:23,493 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.gz...
+2024-12-03 12:40:23,538 - INFO - Connected (version 2.0, client 0)
+2024-12-03 12:40:24,076 - INFO - Authentication (publickey) successful!
+2024-12-03 12:40:24,099 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 12:40:24,297 - INFO - [chan 0] sftp session closed.
+2024-12-03 12:40:24,298 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 12:40:24,298 - INFO - decompressing file fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.gz...
+2024-12-03 12:40:24,381 - INFO - this script has been running for 2.64 hours.
+2024-12-03 12:40:24,381 - INFO - ===============================================
+2024-12-03 12:40:24,381 - INFO - calculating Hamiltonian features...
+2024-12-03 12:40:24,381 - INFO - reading data from fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb
+2024-12-03 12:40:25,073 - INFO - finished reading FCIDUMP data.
+2024-12-03 12:40:25,073 - INFO - data['NORB']: 45
+2024-12-03 12:40:25,073 - INFO - len(data['H1']): 45
+2024-12-03 12:40:25,073 - INFO - ao2mo.restore...
+2024-12-03 12:40:25,080 - INFO - done.
+2024-12-03 12:40:25,080 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 12:40:25,080 - INFO - done.
+2024-12-03 12:40:25,080 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 12:44:57,237 - INFO - done.
+2024-12-03 12:44:57,237 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 12:45:15,383 - INFO - done.
+2024-12-03 12:45:15,384 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 12:45:16,870 - INFO - done.
+2024-12-03 12:45:16,870 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 12:45:17,480 - INFO - done.
+2024-12-03 12:45:17,481 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 12:45:17,482 - INFO - done.
+2024-12-03 12:45:17,482 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 12:45:17,483 - INFO - done.
+2024-12-03 12:45:17,741 - INFO - Hamiltonian features calculation run time (seconds): 293.360124
+2024-12-03 12:45:17,743 - INFO - wrote df_eigs to file: df_eigs.1661aaae-621a-430d-990a-bcbbbe270dfb.bin
+2024-12-03 12:45:17,743 - INFO - deleting file fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.
+2024-12-03 12:45:17,746 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 12:45:17,752 - INFO - this script has been running for 2.72 hours.
+2024-12-03 12:45:17,752 - INFO - supporting data file UUID: dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.
+2024-12-03 12:45:17,753 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vtz.dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.chk.
+2024-12-03 12:45:17,753 - INFO - assuming O0_vtz.dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 12:45:17,754 - INFO - parsing ../problem_instances/problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json
+2024-12-03 12:45:17,755 - INFO - problem_instance UUID: 1d0b8322-24b3-407a-8246-07444bb020be
+2024-12-03 12:45:17,755 - INFO - problem_instance short name: s_o2_0
+2024-12-03 12:45:17,756 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 12:45:17,756 - INFO - task UUID: c7cd47fa-1bbd-4859-a0c8-3fd5c287c6db...
+2024-12-03 12:45:17,758 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:45:17,759 - INFO - number of orbitals:  46
+2024-12-03 12:45:17,759 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 12:45:17,759 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 12:45:17,760 - INFO - moving on ...
+2024-12-03 12:45:17,760 - INFO - task UUID: 84243fc5-4284-4393-bb1d-b73bf600eb26...
+2024-12-03 12:45:17,761 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:45:17,761 - INFO - number of orbitals:  94
+2024-12-03 12:45:17,761 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 12:45:17,761 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 12:45:17,761 - INFO - moving on ...
+2024-12-03 12:45:17,761 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
+2024-12-03 12:45:17,762 - INFO - problem_instance UUID: b57eb979-5c09-4974-97b4-5862e109a1ae
+2024-12-03 12:45:17,762 - INFO - problem_instance short name: planted_solution_0008
+2024-12-03 12:45:17,762 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 12:45:17,762 - INFO - task UUID: af56de36-35aa-44b9-8eb7-b9c1e8f7d0f3...
+2024-12-03 12:45:17,763 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:45:17,763 - INFO - attempting to process the Hamiltonian...
+2024-12-03 12:45:17,763 - INFO - number of supporting files: 1
+2024-12-03 12:45:17,763 - INFO - supporting data file UUID: 44060124-8f2d-4a91-80a9-5a29f0f4f716.
+2024-12-03 12:45:17,763 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz.
+2024-12-03 12:45:17,763 - INFO - assuming fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz is an FCIDUMP file.
+2024-12-03 12:45:17,770 - INFO - number of entries in Hamiltonian_features.csv:  97
+2024-12-03 12:45:17,770 - INFO - instance_data_object_uuid 44060124-8f2d-4a91-80a9-5a29f0f4f716 is already in the feature database.  Skipping it!
+2024-12-03 12:45:17,771 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
+2024-12-03 12:45:17,771 - INFO - problem_instance UUID: 3d3b9e8a-7842-4ca1-bd82-eddb9804972d
+2024-12-03 12:45:17,771 - INFO - problem_instance short name: planted_solution_0001
+2024-12-03 12:45:17,771 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 12:45:17,771 - INFO - task UUID: be3812d3-5975-4736-8a23-96d64e50e66a...
+2024-12-03 12:45:17,772 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:45:17,772 - INFO - attempting to process the Hamiltonian...
+2024-12-03 12:45:17,772 - INFO - number of supporting files: 1
+2024-12-03 12:45:17,772 - INFO - supporting data file UUID: 3add17d8-cb86-4ae5-8474-96d272269d80.
+2024-12-03 12:45:17,772 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz.
+2024-12-03 12:45:17,773 - INFO - assuming fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz is an FCIDUMP file.
+2024-12-03 12:45:17,778 - INFO - number of entries in Hamiltonian_features.csv:  97
+2024-12-03 12:45:17,779 - INFO - instance_data_object_uuid 3add17d8-cb86-4ae5-8474-96d272269d80 is already in the feature database.  Skipping it!
+2024-12-03 12:45:17,779 - INFO - parsing ../problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json
+2024-12-03 12:45:17,779 - INFO - problem_instance UUID: 7ca1486c-06a5-47c1-b8ab-eab491ffc68b
+2024-12-03 12:45:17,779 - INFO - problem_instance short name: c_h2_singlet_0
+2024-12-03 12:45:17,779 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 12:45:17,779 - INFO - task UUID: 5f0ac7ac-1dcc-46a6-bfa0-6e76c73a0bdd...
+2024-12-03 12:45:17,780 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:45:17,780 - INFO - attempting to process the Hamiltonian...
+2024-12-03 12:45:17,780 - INFO - number of supporting files: 2
+2024-12-03 12:45:17,780 - INFO - supporting data file UUID: 290cfb48-dbdd-4915-bbaf-b0bc69fa070c.
+2024-12-03 12:45:17,780 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz.
+2024-12-03 12:45:17,780 - INFO - assuming fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz is an FCIDUMP file.
+2024-12-03 12:45:17,786 - INFO - number of entries in Hamiltonian_features.csv:  97
+2024-12-03 12:45:17,786 - INFO - instance_data_object_uuid 290cfb48-dbdd-4915-bbaf-b0bc69fa070c is already in the feature database.  Skipping it!
+2024-12-03 12:45:17,786 - INFO - supporting data file UUID: c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.
+2024-12-03 12:45:17,787 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk.
+2024-12-03 12:45:17,787 - INFO - assuming c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 12:45:17,787 - INFO - task UUID: 6a16e45d-545d-4827-9617-3c83fb323a97...
+2024-12-03 12:45:17,788 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:45:17,788 - INFO - number of orbitals:  115
+2024-12-03 12:45:17,788 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 12:45:17,788 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 12:45:17,788 - INFO - moving on ...
+2024-12-03 12:45:17,788 - INFO - task UUID: 8fa0ddcf-9b98-4144-8250-522f38c28b02...
+2024-12-03 12:45:17,789 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:45:17,789 - INFO - number of orbitals:  58
+2024-12-03 12:45:17,789 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 12:45:17,789 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 12:45:17,789 - INFO - moving on ...
+2024-12-03 12:45:17,789 - INFO - parsing ../problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json
+2024-12-03 12:45:17,790 - INFO - problem_instance UUID: 674b572a-3d6d-4418-8cc2-4755d90367ee
+2024-12-03 12:45:17,790 - INFO - problem_instance short name: h3_c_s_h_0
+2024-12-03 12:45:17,790 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 12:45:17,790 - INFO - task UUID: ff159145-fd97-486b-bf16-fc766b362ea3...
+2024-12-03 12:45:17,791 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:45:17,791 - INFO - number of orbitals:  52
+2024-12-03 12:45:17,791 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 12:45:17,791 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 12:45:17,791 - INFO - moving on ...
+2024-12-03 12:45:17,791 - INFO - parsing ../problem_instances/problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
+2024-12-03 12:45:17,791 - INFO - problem_instance UUID: 664ec8e4-09d5-41cc-6266-ddb26219366f
+2024-12-03 12:45:17,791 - INFO - problem_instance short name: mo_n2
+2024-12-03 12:45:17,791 - INFO - contains 4 associated tasks (Hamiltonians).
+2024-12-03 12:45:17,791 - INFO - task UUID: 00ba4917-d66a-4335-819f-43390dfc9929...
+2024-12-03 12:45:17,791 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 12:45:17,792 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 12:45:17,792 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 12:45:17,793 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:45:17,793 - INFO - attempting to process the Hamiltonian...
+2024-12-03 12:45:17,793 - INFO - number of supporting files: 1
+2024-12-03 12:45:17,793 - INFO - supporting data file UUID: 23aa47ca-9afe-4086-bd97-75de310e033e.
+2024-12-03 12:45:17,793 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz.
+2024-12-03 12:45:17,793 - INFO - assuming fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz is an FCIDUMP file.
+2024-12-03 12:45:17,799 - INFO - number of entries in Hamiltonian_features.csv:  97
+2024-12-03 12:45:17,799 - INFO - instance_data_object_uuid 23aa47ca-9afe-4086-bd97-75de310e033e is already in the feature database.  Skipping it!
+2024-12-03 12:45:17,799 - INFO - task UUID: b9cc699a-80f8-4280-9731-23dee4d5a6a5...
+2024-12-03 12:45:17,799 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 12:45:17,799 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 12:45:17,799 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 12:45:17,800 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:45:17,801 - INFO - number of orbitals:  46
+2024-12-03 12:45:17,801 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 12:45:17,801 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 12:45:17,801 - INFO - moving on ...
+2024-12-03 12:45:17,801 - INFO - task UUID: dfd78a05-437d-4667-88d7-7e2a3384b816...
+2024-12-03 12:45:17,801 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 12:45:17,801 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 12:45:17,801 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 12:45:17,802 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:45:17,803 - INFO - number of orbitals:  46
+2024-12-03 12:45:17,803 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 12:45:17,803 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 12:45:17,803 - INFO - moving on ...
+2024-12-03 12:45:17,803 - INFO - task UUID: 35c1aee4-4ef3-4e18-bc2a-377cf45e8fa1...
+2024-12-03 12:45:17,803 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 12:45:17,803 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 12:45:17,803 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 12:45:17,804 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:45:17,805 - INFO - attempting to process the Hamiltonian...
+2024-12-03 12:45:17,805 - INFO - number of supporting files: 1
+2024-12-03 12:45:17,805 - INFO - supporting data file UUID: 77c12db8-c32e-4f88-8552-9762a0fff763.
+2024-12-03 12:45:17,805 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz.
+2024-12-03 12:45:17,805 - INFO - assuming fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz is an FCIDUMP file.
+2024-12-03 12:45:17,811 - INFO - number of entries in Hamiltonian_features.csv:  97
+2024-12-03 12:45:17,811 - INFO - instance_data_object_uuid 77c12db8-c32e-4f88-8552-9762a0fff763 is already in the feature database.  Skipping it!
+2024-12-03 12:45:17,811 - INFO - parsing ../problem_instances/problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json
+2024-12-03 12:45:17,811 - INFO - problem_instance UUID: 02a8c4e9-9d15-4742-b4cc-7f47f69da0e5
+2024-12-03 12:45:17,811 - INFO - problem_instance short name: Cr_1
+2024-12-03 12:45:17,811 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 12:45:17,811 - INFO - task UUID: b24b71b9-971a-4aca-9fc0-7198d16ca9ed...
+2024-12-03 12:45:17,812 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:45:17,813 - INFO - number of orbitals:  54
+2024-12-03 12:45:17,813 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 12:45:17,813 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 12:45:17,813 - INFO - moving on ...
+2024-12-03 12:45:17,813 - INFO - task UUID: e604a906-55fa-4b3f-bf17-c24a30312b84...
+2024-12-03 12:45:17,814 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:45:17,814 - INFO - number of orbitals:  135
+2024-12-03 12:45:17,814 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 12:45:17,814 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 12:45:17,814 - INFO - moving on ...
+2024-12-03 12:45:17,814 - INFO - task UUID: f4b120e9-acd0-4c7c-89e2-cc082f52f5cf...
+2024-12-03 12:45:17,815 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:45:17,815 - INFO - number of orbitals:  88
+2024-12-03 12:45:17,815 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 12:45:17,815 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 12:45:17,816 - INFO - moving on ...
+2024-12-03 12:45:17,816 - INFO - parsing ../problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json
+2024-12-03 12:45:17,816 - INFO - problem_instance UUID: edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76
+2024-12-03 12:45:17,816 - INFO - problem_instance short name: na2_0
+2024-12-03 12:45:17,816 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 12:45:17,816 - INFO - task UUID: 4fb7e994-8e7a-4acd-86d4-bb52db824cfc...
+2024-12-03 12:45:17,817 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:45:17,817 - INFO - attempting to process the Hamiltonian...
+2024-12-03 12:45:17,817 - INFO - number of supporting files: 2
+2024-12-03 12:45:17,817 - INFO - supporting data file UUID: 4ceb8edc-937e-4cb6-9e42-51b6760b2557.
+2024-12-03 12:45:17,817 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz.
+2024-12-03 12:45:17,817 - INFO - assuming fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz is an FCIDUMP file.
+2024-12-03 12:45:17,822 - INFO - number of entries in Hamiltonian_features.csv:  97
+2024-12-03 12:45:17,823 - INFO - instance_data_object_uuid 4ceb8edc-937e-4cb6-9e42-51b6760b2557 is already in the feature database.  Skipping it!
+2024-12-03 12:45:17,823 - INFO - supporting data file UUID: 2014a3d7-1779-4d85-810f-ab908557987f.
+2024-12-03 12:45:17,823 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk.
+2024-12-03 12:45:17,823 - INFO - assuming na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 12:45:17,823 - INFO - task UUID: f96de7fe-5c88-4083-8c48-72bc094cccfd...
+2024-12-03 12:45:17,824 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:45:17,824 - INFO - number of orbitals:  118
+2024-12-03 12:45:17,824 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 12:45:17,824 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 12:45:17,824 - INFO - moving on ...
+2024-12-03 12:45:17,824 - INFO - task UUID: 620e9ff4-07bf-4767-9237-d39aa659b8e5...
+2024-12-03 12:45:17,825 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:45:17,826 - INFO - number of orbitals:  68
+2024-12-03 12:45:17,826 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 12:45:17,826 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 12:45:17,826 - INFO - moving on ...
+2024-12-03 12:45:17,826 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
+2024-12-03 12:45:17,826 - INFO - problem_instance UUID: 42958a3e-8b35-4992-acd8-6711848066c1
+2024-12-03 12:45:17,826 - INFO - problem_instance short name: planted_solution_0006
+2024-12-03 12:45:17,826 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 12:45:17,826 - INFO - task UUID: d28f02ba-d43f-4df9-a01a-f1e8ac326e08...
+2024-12-03 12:45:17,827 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:45:17,827 - INFO - attempting to process the Hamiltonian...
+2024-12-03 12:45:17,827 - INFO - number of supporting files: 1
+2024-12-03 12:45:17,827 - INFO - supporting data file UUID: a4b9a6bd-4479-44b2-b172-642f74396781.
+2024-12-03 12:45:17,827 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz.
+2024-12-03 12:45:17,827 - INFO - assuming fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz is an FCIDUMP file.
+2024-12-03 12:45:17,833 - INFO - number of entries in Hamiltonian_features.csv:  97
+2024-12-03 12:45:17,833 - INFO - instance_data_object_uuid a4b9a6bd-4479-44b2-b172-642f74396781 is already in the feature database.  Skipping it!
+2024-12-03 12:45:17,833 - INFO - parsing ../problem_instances/problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json
+2024-12-03 12:45:17,833 - INFO - problem_instance UUID: 8846a90e-96cb-4bc3-ad06-5388212f728e
+2024-12-03 12:45:17,833 - INFO - problem_instance short name: h_c_n_0
+2024-12-03 12:45:17,833 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 12:45:17,833 - INFO - task UUID: 94db0c2c-89f6-4c3d-b886-a3a6a2bdad1d...
+2024-12-03 12:45:17,834 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:45:17,835 - INFO - attempting to process the Hamiltonian...
+2024-12-03 12:45:17,835 - INFO - number of supporting files: 2
+2024-12-03 12:45:17,835 - INFO - supporting data file UUID: 8ab023ed-7cdf-49e6-87d9-369a13f2ac82.
+2024-12-03 12:45:17,835 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz.
+2024-12-03 12:45:17,835 - INFO - assuming fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz is an FCIDUMP file.
+2024-12-03 12:45:17,840 - INFO - number of entries in Hamiltonian_features.csv:  97
+2024-12-03 12:45:17,840 - INFO - instance_data_object_uuid 8ab023ed-7cdf-49e6-87d9-369a13f2ac82 is already in the feature database.  Skipping it!
+2024-12-03 12:45:17,840 - INFO - supporting data file UUID: 46053168-a236-4e18-a305-965bdce3e019.
+2024-12-03 12:45:17,840 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk.
+2024-12-03 12:45:17,840 - INFO - assuming h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 12:45:17,841 - INFO - task UUID: c5ef4702-fc8d-4168-b594-8d5872fdb523...
+2024-12-03 12:45:17,841 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:45:17,842 - INFO - number of orbitals:  74
+2024-12-03 12:45:17,842 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 12:45:17,842 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 12:45:17,842 - INFO - moving on ...
+2024-12-03 12:45:17,842 - INFO - parsing ../problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json
+2024-12-03 12:45:17,842 - INFO - problem_instance UUID: b1c5ac4e-9b94-4e89-9557-da2026933172
+2024-12-03 12:45:17,842 - INFO - problem_instance short name: c2_h6_0
+2024-12-03 12:45:17,842 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 12:45:17,842 - INFO - task UUID: 15a25e30-cba9-4f63-80a6-ef95a8c79d41...
+2024-12-03 12:45:17,843 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:45:17,843 - INFO - number of orbitals:  58
+2024-12-03 12:45:17,843 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 12:45:17,843 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 12:45:17,843 - INFO - moving on ...
+2024-12-03 12:45:17,843 - INFO - parsing ../problem_instances/problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json
+2024-12-03 12:45:17,844 - INFO - problem_instance UUID: 9fbd9b4c-5ea9-4095-af7b-7d4491399e42
+2024-12-03 12:45:17,844 - INFO - problem_instance short name: c2_h4_0
+2024-12-03 12:45:17,844 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 12:45:17,844 - INFO - task UUID: 26423f2e-e3e1-4bbb-b2ff-52bdae87d65b...
+2024-12-03 12:45:17,845 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:45:17,845 - INFO - number of orbitals:  48
+2024-12-03 12:45:17,845 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 12:45:17,845 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 12:45:17,845 - INFO - moving on ...
+2024-12-03 12:45:17,845 - INFO - task UUID: 9757b7c2-d420-4ebb-8da7-38238951a5ca...
+2024-12-03 12:45:17,846 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:45:17,846 - INFO - number of orbitals:  116
+2024-12-03 12:45:17,846 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 12:45:17,846 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 12:45:17,846 - INFO - moving on ...
+2024-12-03 12:45:17,846 - INFO - parsing ../problem_instances/problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
+2024-12-03 12:45:17,847 - INFO - problem_instance UUID: 8a3787cc-d3d0-42a8-d9a9-7de2aed45208
+2024-12-03 12:45:17,847 - INFO - problem_instance short name: mo_n2_pincer
+2024-12-03 12:45:17,847 - INFO - contains 16 associated tasks (Hamiltonians).
+2024-12-03 12:45:17,847 - INFO - task UUID: aaae8d93-cb88-41ee-8f11-c70cc9b0d7fb...
+2024-12-03 12:45:17,847 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 12:45:17,847 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 12:45:17,847 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 12:45:17,848 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:45:17,849 - INFO - number of orbitals:  55
+2024-12-03 12:45:17,849 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 12:45:17,849 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 12:45:17,849 - INFO - moving on ...
+2024-12-03 12:45:17,849 - INFO - task UUID: 5547bb48-fac6-4426-91ad-c4853ce421aa...
+2024-12-03 12:45:17,849 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 12:45:17,849 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 12:45:17,849 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 12:45:17,850 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:45:17,850 - INFO - number of orbitals:  70
+2024-12-03 12:45:17,851 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 12:45:17,851 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 12:45:17,851 - INFO - moving on ...
+2024-12-03 12:45:17,851 - INFO - task UUID: db75bf65-181b-40c2-b978-26453437c2b0...
+2024-12-03 12:45:17,851 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 12:45:17,851 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 12:45:17,851 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 12:45:17,852 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:45:17,852 - INFO - number of orbitals:  55
+2024-12-03 12:45:17,852 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 12:45:17,852 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 12:45:17,853 - INFO - moving on ...
+2024-12-03 12:45:17,853 - INFO - task UUID: ab482d50-9a85-48d9-aa17-83dcbb38614b...
+2024-12-03 12:45:17,853 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 12:45:17,853 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 12:45:17,853 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 12:45:17,854 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:45:17,854 - INFO - number of orbitals:  69
+2024-12-03 12:45:17,854 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 12:45:17,854 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 12:45:17,854 - INFO - moving on ...
+2024-12-03 12:45:17,855 - INFO - task UUID: b628f4be-582f-4f23-96eb-c8b9e0005e4a...
+2024-12-03 12:45:17,855 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 12:45:17,855 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 12:45:17,855 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 12:45:17,856 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:45:17,856 - INFO - attempting to process the Hamiltonian...
+2024-12-03 12:45:17,856 - INFO - number of supporting files: 1
+2024-12-03 12:45:17,856 - INFO - supporting data file UUID: 3527a125-6e74-4df9-a9ac-ebba7d8b84ff.
+2024-12-03 12:45:17,856 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz.
+2024-12-03 12:45:17,857 - INFO - assuming fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz is an FCIDUMP file.
+2024-12-03 12:45:17,862 - INFO - number of entries in Hamiltonian_features.csv:  97
+2024-12-03 12:45:17,862 - INFO - instance_data_object_uuid 3527a125-6e74-4df9-a9ac-ebba7d8b84ff is already in the feature database.  Skipping it!
+2024-12-03 12:45:17,862 - INFO - task UUID: c436c481-00d1-49ec-8d0e-0a5e83a8df19...
+2024-12-03 12:45:17,862 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 12:45:17,862 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 12:45:17,862 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 12:45:17,863 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 12:45:17,864 - INFO - attempting to process the Hamiltonian...
+2024-12-03 12:45:17,864 - INFO - number of supporting files: 1
+2024-12-03 12:45:17,864 - INFO - supporting data file UUID: 7fc6d81a-8e1c-436f-ade2-93aed1dfee42.
+2024-12-03 12:45:17,864 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz.
+2024-12-03 12:45:17,864 - INFO - assuming fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz is an FCIDUMP file.
+2024-12-03 12:45:17,869 - INFO - number of entries in Hamiltonian_features.csv:  97
+2024-12-03 12:45:17,870 - INFO - did NOT find instance_data_object_uuid 7fc6d81a-8e1c-436f-ade2-93aed1dfee42 in database.
+2024-12-03 12:45:17,870 - INFO - Processing instance_data_object_uuid 7fc6d81a-8e1c-436f-ade2-93aed1dfee42 ...
+2024-12-03 12:45:17,870 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz...
+2024-12-03 12:45:17,914 - INFO - Connected (version 2.0, client 0)
+2024-12-03 12:45:18,438 - INFO - Authentication (publickey) successful!
+2024-12-03 12:45:18,453 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 12:45:18,736 - INFO - [chan 0] sftp session closed.
+2024-12-03 12:45:18,737 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 12:45:18,737 - INFO - decompressing file fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz...
+2024-12-03 12:45:18,924 - INFO - this script has been running for 2.72 hours.
+2024-12-03 12:45:18,924 - INFO - ===============================================
+2024-12-03 12:45:18,925 - INFO - calculating Hamiltonian features...
+2024-12-03 12:45:18,925 - INFO - reading data from fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42
+2024-12-03 12:45:20,262 - INFO - finished reading FCIDUMP data.
+2024-12-03 12:45:20,262 - INFO - data['NORB']: 45
+2024-12-03 12:45:20,262 - INFO - len(data['H1']): 45
+2024-12-03 12:45:20,263 - INFO - ao2mo.restore...
+2024-12-03 12:45:20,269 - INFO - done.
+2024-12-03 12:45:20,269 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 12:45:20,269 - INFO - done.
+2024-12-03 12:45:20,270 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 13:02:35,707 - INFO - done.
+2024-12-03 13:02:35,708 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 13:04:04,097 - INFO - done.
+2024-12-03 13:04:04,097 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 13:04:13,171 - INFO - done.
+2024-12-03 13:04:13,171 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 13:04:13,963 - INFO - done.
+2024-12-03 13:04:13,964 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 13:04:13,965 - INFO - done.
+2024-12-03 13:04:13,965 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 13:04:13,966 - INFO - done.
+2024-12-03 13:04:14,652 - INFO - Hamiltonian features calculation run time (seconds): 1135.72675
+2024-12-03 13:04:14,654 - INFO - wrote df_eigs to file: df_eigs.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.bin
+2024-12-03 13:04:14,655 - INFO - deleting file fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.
+2024-12-03 13:04:14,659 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 13:04:14,666 - INFO - this script has been running for 3.04 hours.
+2024-12-03 13:04:14,666 - INFO - task UUID: 349e9cbe-d675-411f-b6b8-be846c27902c...
+2024-12-03 13:04:14,667 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 13:04:14,667 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 13:04:14,668 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 13:04:14,670 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 13:04:14,671 - INFO - number of orbitals:  55
+2024-12-03 13:04:14,671 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 13:04:14,671 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 13:04:14,671 - INFO - moving on ...
+2024-12-03 13:04:14,671 - INFO - task UUID: 3eccbccf-e84a-44b9-b775-cef772cd84f0...
+2024-12-03 13:04:14,672 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 13:04:14,672 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 13:04:14,672 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 13:04:14,673 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 13:04:14,674 - INFO - number of orbitals:  69
+2024-12-03 13:04:14,674 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 13:04:14,674 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 13:04:14,674 - INFO - moving on ...
+2024-12-03 13:04:14,674 - INFO - task UUID: 4c240146-6b8b-4fa5-88e4-41cbd39c8ac3...
+2024-12-03 13:04:14,674 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 13:04:14,674 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 13:04:14,674 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 13:04:14,676 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 13:04:14,677 - INFO - attempting to process the Hamiltonian...
+2024-12-03 13:04:14,677 - INFO - number of supporting files: 1
+2024-12-03 13:04:14,677 - INFO - supporting data file UUID: b96f67e6-fafe-4ccd-ac6f-67afb52f3835.
+2024-12-03 13:04:14,677 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz.
+2024-12-03 13:04:14,677 - INFO - assuming fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz is an FCIDUMP file.
+2024-12-03 13:04:14,684 - INFO - number of entries in Hamiltonian_features.csv:  98
+2024-12-03 13:04:14,684 - INFO - instance_data_object_uuid b96f67e6-fafe-4ccd-ac6f-67afb52f3835 is already in the feature database.  Skipping it!
+2024-12-03 13:04:14,684 - INFO - task UUID: c582e543-075c-4fa1-b189-5e7455286d82...
+2024-12-03 13:04:14,684 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 13:04:14,685 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 13:04:14,685 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 13:04:14,686 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 13:04:14,687 - INFO - attempting to process the Hamiltonian...
+2024-12-03 13:04:14,687 - INFO - number of supporting files: 1
+2024-12-03 13:04:14,687 - INFO - supporting data file UUID: 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.
+2024-12-03 13:04:14,687 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz.
+2024-12-03 13:04:14,687 - INFO - assuming fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz is an FCIDUMP file.
+2024-12-03 13:04:14,693 - INFO - number of entries in Hamiltonian_features.csv:  98
+2024-12-03 13:04:14,693 - INFO - did NOT find instance_data_object_uuid 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4 in database.
+2024-12-03 13:04:14,693 - INFO - Processing instance_data_object_uuid 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4 ...
+2024-12-03 13:04:14,693 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz...
+2024-12-03 13:04:14,737 - INFO - Connected (version 2.0, client 0)
+2024-12-03 13:04:15,302 - INFO - Authentication (publickey) successful!
+2024-12-03 13:04:15,324 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 13:04:15,679 - INFO - [chan 0] sftp session closed.
+2024-12-03 13:04:15,679 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 13:04:15,679 - INFO - decompressing file fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz...
+2024-12-03 13:04:15,831 - INFO - this script has been running for 3.04 hours.
+2024-12-03 13:04:15,831 - INFO - ===============================================
+2024-12-03 13:04:15,831 - INFO - calculating Hamiltonian features...
+2024-12-03 13:04:15,832 - INFO - reading data from fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4
+2024-12-03 13:04:17,094 - INFO - finished reading FCIDUMP data.
+2024-12-03 13:04:17,095 - INFO - data['NORB']: 45
+2024-12-03 13:04:17,095 - INFO - len(data['H1']): 45
+2024-12-03 13:04:17,095 - INFO - ao2mo.restore...
+2024-12-03 13:04:17,100 - INFO - done.
+2024-12-03 13:04:17,101 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 13:04:17,101 - INFO - done.
+2024-12-03 13:04:17,101 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 13:21:35,052 - INFO - done.
+2024-12-03 13:21:35,052 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 13:23:03,436 - INFO - done.
+2024-12-03 13:23:03,437 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 13:23:12,188 - INFO - done.
+2024-12-03 13:23:12,189 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 13:23:12,833 - INFO - done.
+2024-12-03 13:23:12,834 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 13:23:12,835 - INFO - done.
+2024-12-03 13:23:12,835 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 13:23:12,836 - INFO - done.
+2024-12-03 13:23:13,599 - INFO - Hamiltonian features calculation run time (seconds): 1137.767133
+2024-12-03 13:23:13,601 - INFO - wrote df_eigs to file: df_eigs.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.bin
+2024-12-03 13:23:13,602 - INFO - deleting file fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.
+2024-12-03 13:23:13,605 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 13:23:13,613 - INFO - this script has been running for 3.35 hours.
+2024-12-03 13:23:13,614 - INFO - task UUID: 3fa3940d-8a68-44ae-9223-7346404651e6...
+2024-12-03 13:23:13,614 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 13:23:13,615 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 13:23:13,615 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 13:23:13,617 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 13:23:13,618 - INFO - attempting to process the Hamiltonian...
+2024-12-03 13:23:13,619 - INFO - number of supporting files: 1
+2024-12-03 13:23:13,619 - INFO - supporting data file UUID: bed1771c-394c-44e6-93e3-ca41732326d2.
+2024-12-03 13:23:13,620 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz.
+2024-12-03 13:23:13,620 - INFO - assuming fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz is an FCIDUMP file.
+2024-12-03 13:23:13,627 - INFO - number of entries in Hamiltonian_features.csv:  99
+2024-12-03 13:23:13,628 - INFO - instance_data_object_uuid bed1771c-394c-44e6-93e3-ca41732326d2 is already in the feature database.  Skipping it!
+2024-12-03 13:23:13,628 - INFO - task UUID: eadd62e9-ee3d-4193-94de-7735a529edce...
+2024-12-03 13:23:13,629 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 13:23:13,629 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 13:23:13,630 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 13:23:13,631 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 13:23:13,633 - INFO - attempting to process the Hamiltonian...
+2024-12-03 13:23:13,633 - INFO - number of supporting files: 1
+2024-12-03 13:23:13,634 - INFO - supporting data file UUID: 98016425-092d-41a4-b397-9b4b237c582a.
+2024-12-03 13:23:13,634 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz.
+2024-12-03 13:23:13,635 - INFO - assuming fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz is an FCIDUMP file.
+2024-12-03 13:23:13,641 - INFO - number of entries in Hamiltonian_features.csv:  99
+2024-12-03 13:23:13,642 - INFO - did NOT find instance_data_object_uuid 98016425-092d-41a4-b397-9b4b237c582a in database.
+2024-12-03 13:23:13,642 - INFO - Processing instance_data_object_uuid 98016425-092d-41a4-b397-9b4b237c582a ...
+2024-12-03 13:23:13,643 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz...
+2024-12-03 13:23:13,690 - INFO - Connected (version 2.0, client 0)
+2024-12-03 13:23:14,243 - INFO - Authentication (publickey) successful!
+2024-12-03 13:23:14,263 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 13:23:14,550 - INFO - [chan 0] sftp session closed.
+2024-12-03 13:23:14,551 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 13:23:14,551 - INFO - decompressing file fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz...
+2024-12-03 13:23:14,758 - INFO - this script has been running for 3.35 hours.
+2024-12-03 13:23:14,759 - INFO - ===============================================
+2024-12-03 13:23:14,759 - INFO - calculating Hamiltonian features...
+2024-12-03 13:23:14,759 - INFO - reading data from fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a
+2024-12-03 13:23:16,058 - INFO - finished reading FCIDUMP data.
+2024-12-03 13:23:16,058 - INFO - data['NORB']: 45
+2024-12-03 13:23:16,058 - INFO - len(data['H1']): 45
+2024-12-03 13:23:16,059 - INFO - ao2mo.restore...
+2024-12-03 13:23:16,065 - INFO - done.
+2024-12-03 13:23:16,065 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 13:23:16,065 - INFO - done.
+2024-12-03 13:23:16,065 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 13:40:30,999 - INFO - done.
+2024-12-03 13:40:30,999 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 13:41:58,711 - INFO - done.
+2024-12-03 13:41:58,712 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 13:42:07,762 - INFO - done.
+2024-12-03 13:42:07,763 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 13:42:08,387 - INFO - done.
+2024-12-03 13:42:08,387 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 13:42:08,388 - INFO - done.
+2024-12-03 13:42:08,389 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 13:42:08,389 - INFO - done.
+2024-12-03 13:42:09,089 - INFO - Hamiltonian features calculation run time (seconds): 1134.330788
+2024-12-03 13:42:09,091 - INFO - wrote df_eigs to file: df_eigs.98016425-092d-41a4-b397-9b4b237c582a.bin
+2024-12-03 13:42:09,092 - INFO - deleting file fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.
+2024-12-03 13:42:09,096 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 13:42:09,106 - INFO - this script has been running for 3.67 hours.
+2024-12-03 13:42:09,106 - INFO - task UUID: b900c4a3-fe87-4df7-96b7-2767ccdc1d56...
+2024-12-03 13:42:09,107 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 13:42:09,107 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 13:42:09,108 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 13:42:09,109 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 13:42:09,110 - INFO - attempting to process the Hamiltonian...
+2024-12-03 13:42:09,111 - INFO - number of supporting files: 1
+2024-12-03 13:42:09,111 - INFO - supporting data file UUID: e03635b0-a537-4a58-9f3e-c7114715e47d.
+2024-12-03 13:42:09,111 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz.
+2024-12-03 13:42:09,111 - INFO - assuming fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz is an FCIDUMP file.
+2024-12-03 13:42:09,118 - INFO - number of entries in Hamiltonian_features.csv:  100
+2024-12-03 13:42:09,118 - INFO - instance_data_object_uuid e03635b0-a537-4a58-9f3e-c7114715e47d is already in the feature database.  Skipping it!
+2024-12-03 13:42:09,118 - INFO - task UUID: 7fc4c1d7-3469-40a3-9cd8-4354b6acf01d...
+2024-12-03 13:42:09,118 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 13:42:09,118 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 13:42:09,118 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 13:42:09,119 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 13:42:09,120 - INFO - attempting to process the Hamiltonian...
+2024-12-03 13:42:09,120 - INFO - number of supporting files: 1
+2024-12-03 13:42:09,120 - INFO - supporting data file UUID: f7797f63-30ab-40e0-8ca6-042c9aa932b4.
+2024-12-03 13:42:09,120 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz.
+2024-12-03 13:42:09,120 - INFO - assuming fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz is an FCIDUMP file.
+2024-12-03 13:42:09,126 - INFO - number of entries in Hamiltonian_features.csv:  100
+2024-12-03 13:42:09,127 - INFO - did NOT find instance_data_object_uuid f7797f63-30ab-40e0-8ca6-042c9aa932b4 in database.
+2024-12-03 13:42:09,127 - INFO - Processing instance_data_object_uuid f7797f63-30ab-40e0-8ca6-042c9aa932b4 ...
+2024-12-03 13:42:09,127 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz...
+2024-12-03 13:42:09,171 - INFO - Connected (version 2.0, client 0)
+2024-12-03 13:42:09,713 - INFO - Authentication (publickey) successful!
+2024-12-03 13:42:09,731 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 13:42:10,061 - INFO - [chan 0] sftp session closed.
+2024-12-03 13:42:10,062 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 13:42:10,063 - INFO - decompressing file fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz...
+2024-12-03 13:42:10,290 - INFO - this script has been running for 3.67 hours.
+2024-12-03 13:42:10,291 - INFO - ===============================================
+2024-12-03 13:42:10,291 - INFO - calculating Hamiltonian features...
+2024-12-03 13:42:10,291 - INFO - reading data from fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4
+2024-12-03 13:42:11,605 - INFO - finished reading FCIDUMP data.
+2024-12-03 13:42:11,605 - INFO - data['NORB']: 45
+2024-12-03 13:42:11,605 - INFO - len(data['H1']): 45
+2024-12-03 13:42:11,605 - INFO - ao2mo.restore...
+2024-12-03 13:42:11,611 - INFO - done.
+2024-12-03 13:42:11,611 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 13:42:11,611 - INFO - done.
+2024-12-03 13:42:11,611 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 13:59:12,012 - INFO - done.
+2024-12-03 13:59:12,012 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 14:00:38,418 - INFO - done.
+2024-12-03 14:00:38,418 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 14:00:47,211 - INFO - done.
+2024-12-03 14:00:47,212 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 14:00:48,085 - INFO - done.
+2024-12-03 14:00:48,087 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 14:00:48,088 - INFO - done.
+2024-12-03 14:00:48,089 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 14:00:48,089 - INFO - done.
+2024-12-03 14:00:48,835 - INFO - Hamiltonian features calculation run time (seconds): 1118.544073
+2024-12-03 14:00:48,837 - INFO - wrote df_eigs to file: df_eigs.f7797f63-30ab-40e0-8ca6-042c9aa932b4.bin
+2024-12-03 14:00:48,838 - INFO - deleting file fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.
+2024-12-03 14:00:48,841 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 14:00:48,849 - INFO - this script has been running for 3.98 hours.
+2024-12-03 14:00:48,850 - INFO - task UUID: 09b81c3d-aee1-4bc3-98ce-a72da477b108...
+2024-12-03 14:00:48,850 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:00:48,851 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:00:48,852 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:00:48,855 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:00:48,856 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:00:48,856 - INFO - number of supporting files: 1
+2024-12-03 14:00:48,857 - INFO - supporting data file UUID: e701d53e-63fe-47f1-b727-39457c9207e6.
+2024-12-03 14:00:48,857 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz.
+2024-12-03 14:00:48,857 - INFO - assuming fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz is an FCIDUMP file.
+2024-12-03 14:00:48,864 - INFO - number of entries in Hamiltonian_features.csv:  101
+2024-12-03 14:00:48,864 - INFO - instance_data_object_uuid e701d53e-63fe-47f1-b727-39457c9207e6 is already in the feature database.  Skipping it!
+2024-12-03 14:00:48,865 - INFO - task UUID: 87d59f7c-e397-42dc-aa6e-00200d8697aa...
+2024-12-03 14:00:48,865 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:00:48,865 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:00:48,865 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:00:48,866 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:00:48,867 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:00:48,867 - INFO - number of supporting files: 1
+2024-12-03 14:00:48,867 - INFO - supporting data file UUID: 21abd0b3-b2cb-4a8a-812e-a8706542f429.
+2024-12-03 14:00:48,867 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz.
+2024-12-03 14:00:48,867 - INFO - assuming fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz is an FCIDUMP file.
+2024-12-03 14:00:48,876 - INFO - number of entries in Hamiltonian_features.csv:  101
+2024-12-03 14:00:48,877 - INFO - instance_data_object_uuid 21abd0b3-b2cb-4a8a-812e-a8706542f429 is already in the feature database.  Skipping it!
+2024-12-03 14:00:48,877 - INFO - parsing ../problem_instances/problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json
+2024-12-03 14:00:48,877 - INFO - problem_instance UUID: 3301a356-21a9-472b-8021-f02f4d2c9eec
+2024-12-03 14:00:48,878 - INFO - problem_instance short name: li2_0
+2024-12-03 14:00:48,878 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 14:00:48,878 - INFO - task UUID: e7d3b8bd-ff6c-44f6-8a9e-b9b75396cee0...
+2024-12-03 14:00:48,879 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:00:48,880 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:00:48,880 - INFO - number of supporting files: 2
+2024-12-03 14:00:48,880 - INFO - supporting data file UUID: 243670ee-2d2e-4d90-abc1-16938a04a80b.
+2024-12-03 14:00:48,880 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz.
+2024-12-03 14:00:48,880 - INFO - assuming fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz is an FCIDUMP file.
+2024-12-03 14:00:48,890 - INFO - number of entries in Hamiltonian_features.csv:  101
+2024-12-03 14:00:48,890 - INFO - instance_data_object_uuid 243670ee-2d2e-4d90-abc1-16938a04a80b is already in the feature database.  Skipping it!
+2024-12-03 14:00:48,890 - INFO - supporting data file UUID: 948cb44e-e229-4be7-ba48-8ee73e042a6a.
+2024-12-03 14:00:48,890 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk.
+2024-12-03 14:00:48,890 - INFO - assuming li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 14:00:48,890 - INFO - task UUID: aaa24a30-ade6-44a6-b6aa-51bf54c31eef...
+2024-12-03 14:00:48,892 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:00:48,892 - INFO - number of orbitals:  110
+2024-12-03 14:00:48,892 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:00:48,893 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:00:48,893 - INFO - moving on ...
+2024-12-03 14:00:48,893 - INFO - task UUID: 410cd417-988a-4f7f-99ad-93dda7eacdcb...
+2024-12-03 14:00:48,894 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:00:48,894 - INFO - number of orbitals:  60
+2024-12-03 14:00:48,894 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:00:48,895 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:00:48,895 - INFO - moving on ...
+2024-12-03 14:00:48,895 - INFO - parsing ../problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-03 14:00:48,895 - INFO - problem_instance UUID: 0e393c20-3915-42b9-a8aa-29bf53548269
+2024-12-03 14:00:48,895 - INFO - problem_instance short name: cl2_0
+2024-12-03 14:00:48,895 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 14:00:48,895 - INFO - task UUID: c01649e2-8c5c-4827-a037-1ede2159e558...
+2024-12-03 14:00:48,897 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:00:48,897 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:00:48,897 - INFO - number of supporting files: 2
+2024-12-03 14:00:48,897 - INFO - supporting data file UUID: 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.
+2024-12-03 14:00:48,897 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz.
+2024-12-03 14:00:48,897 - INFO - assuming fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz is an FCIDUMP file.
+2024-12-03 14:00:48,907 - INFO - number of entries in Hamiltonian_features.csv:  101
+2024-12-03 14:00:48,907 - INFO - instance_data_object_uuid 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52 is already in the feature database.  Skipping it!
+2024-12-03 14:00:48,907 - INFO - supporting data file UUID: 5277b7f4-854c-45a4-a98e-95db9b40c071.
+2024-12-03 14:00:48,907 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk.
+2024-12-03 14:00:48,907 - INFO - assuming cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 14:00:48,907 - INFO - task UUID: 214bb702-d7bc-4141-8cf3-f6979ba0f67a...
+2024-12-03 14:00:48,909 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:00:48,909 - INFO - number of orbitals:  118
+2024-12-03 14:00:48,909 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:00:48,909 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:00:48,909 - INFO - moving on ...
+2024-12-03 14:00:48,909 - INFO - task UUID: 35e4c771-0f4f-4413-b42f-132f1e606cb0...
+2024-12-03 14:00:48,911 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:00:48,911 - INFO - number of orbitals:  68
+2024-12-03 14:00:48,911 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:00:48,911 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:00:48,912 - INFO - moving on ...
+2024-12-03 14:00:48,912 - INFO - parsing ../problem_instances/problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json
+2024-12-03 14:00:48,912 - INFO - problem_instance UUID: 67f72316-2262-44fb-8c0a-e159e1cd0cf0
+2024-12-03 14:00:48,912 - INFO - problem_instance short name: Sc_0
+2024-12-03 14:00:48,912 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 14:00:48,912 - INFO - task UUID: fb87d637-aaab-4e8f-8898-4ecca8bd0fe0...
+2024-12-03 14:00:48,914 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:00:48,914 - INFO - number of orbitals:  54
+2024-12-03 14:00:48,914 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:00:48,914 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:00:48,914 - INFO - moving on ...
+2024-12-03 14:00:48,914 - INFO - task UUID: 96c6a0d7-8a1e-4189-a934-833b80ade346...
+2024-12-03 14:00:48,916 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:00:48,916 - INFO - number of orbitals:  135
+2024-12-03 14:00:48,916 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:00:48,916 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:00:48,916 - INFO - moving on ...
+2024-12-03 14:00:48,916 - INFO - task UUID: dc1da839-0ccc-434c-bf9c-a3874ffc3b1c...
+2024-12-03 14:00:48,918 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:00:48,918 - INFO - number of orbitals:  88
+2024-12-03 14:00:48,918 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:00:48,918 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:00:48,918 - INFO - moving on ...
+2024-12-03 14:00:48,918 - INFO - parsing ../problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-03 14:00:48,918 - INFO - problem_instance UUID: 7437abf0-1394-47ce-9218-d181f1732112
+2024-12-03 14:00:48,918 - INFO - problem_instance short name: ScO_0
+2024-12-03 14:00:48,918 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 14:00:48,919 - INFO - task UUID: 9fa4fc3a-b0b9-4eaa-99ee-0469ae5a511d...
+2024-12-03 14:00:48,920 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:00:48,920 - INFO - number of orbitals:  76
+2024-12-03 14:00:48,920 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:00:48,920 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:00:48,920 - INFO - moving on ...
+2024-12-03 14:00:48,920 - INFO - parsing ../problem_instances/problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json
+2024-12-03 14:00:48,921 - INFO - problem_instance UUID: d5c7ab73-dfc1-499e-9027-601476004107
+2024-12-03 14:00:48,921 - INFO - problem_instance short name: Cu_1
+2024-12-03 14:00:48,921 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 14:00:48,921 - INFO - task UUID: 5f5fee92-5821-4d38-a54a-d204660f205f...
+2024-12-03 14:00:48,922 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:00:48,922 - INFO - number of orbitals:  54
+2024-12-03 14:00:48,922 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:00:48,922 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:00:48,923 - INFO - moving on ...
+2024-12-03 14:00:48,923 - INFO - task UUID: 1c7f5399-8982-4daf-81a5-7cef4e4588cc...
+2024-12-03 14:00:48,924 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:00:48,924 - INFO - number of orbitals:  88
+2024-12-03 14:00:48,924 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:00:48,924 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:00:48,924 - INFO - moving on ...
+2024-12-03 14:00:48,924 - INFO - parsing ../problem_instances/problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json
+2024-12-03 14:00:48,925 - INFO - problem_instance UUID: 0c1dfb55-f021-409a-80b1-79c8c2908095
+2024-12-03 14:00:48,925 - INFO - problem_instance short name: si2_h6_0
+2024-12-03 14:00:48,925 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 14:00:48,925 - INFO - task UUID: 109f95c5-8561-458c-8f41-72be596b87e6...
+2024-12-03 14:00:48,926 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:00:48,926 - INFO - number of orbitals:  66
+2024-12-03 14:00:48,927 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:00:48,927 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:00:48,927 - INFO - moving on ...
+2024-12-03 14:00:48,927 - INFO - parsing ../problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json
+2024-12-03 14:00:48,927 - INFO - problem_instance UUID: 19cada59-64cc-466c-8809-782a4f574dcc
+2024-12-03 14:00:48,927 - INFO - problem_instance short name: be_0
+2024-12-03 14:00:48,927 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 14:00:48,927 - INFO - task UUID: 3fb92ecd-bcbc-43dd-9f29-aa56ea646b75...
+2024-12-03 14:00:48,928 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:00:48,929 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:00:48,929 - INFO - number of supporting files: 2
+2024-12-03 14:00:48,929 - INFO - supporting data file UUID: cc2b3628-dc13-4a95-8765-37211a995068.
+2024-12-03 14:00:48,929 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz.
+2024-12-03 14:00:48,929 - INFO - assuming fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz is an FCIDUMP file.
+2024-12-03 14:00:48,937 - INFO - number of entries in Hamiltonian_features.csv:  101
+2024-12-03 14:00:48,938 - INFO - instance_data_object_uuid cc2b3628-dc13-4a95-8765-37211a995068 is already in the feature database.  Skipping it!
+2024-12-03 14:00:48,938 - INFO - supporting data file UUID: 79b642b0-4c36-4be3-813f-815ff5d4b99b.
+2024-12-03 14:00:48,938 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk.
+2024-12-03 14:00:48,938 - INFO - assuming be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 14:00:48,938 - INFO - task UUID: afdc2f74-eb52-41ae-b72a-30e5a4c07013...
+2024-12-03 14:00:48,939 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:00:48,939 - INFO - number of orbitals:  55
+2024-12-03 14:00:48,939 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:00:48,939 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:00:48,939 - INFO - moving on ...
+2024-12-03 14:00:48,939 - INFO - task UUID: 543e2ed4-a12d-495b-a246-1e4d905ad4a3...
+2024-12-03 14:00:48,941 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:00:48,941 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:00:48,941 - INFO - number of supporting files: 2
+2024-12-03 14:00:48,941 - INFO - supporting data file UUID: fdc83bd0-c9bd-47da-abee-99b743b36494.
+2024-12-03 14:00:48,941 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz.
+2024-12-03 14:00:48,941 - INFO - assuming fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz is an FCIDUMP file.
+2024-12-03 14:00:48,947 - INFO - number of entries in Hamiltonian_features.csv:  101
+2024-12-03 14:00:48,948 - INFO - instance_data_object_uuid fdc83bd0-c9bd-47da-abee-99b743b36494 is already in the feature database.  Skipping it!
+2024-12-03 14:00:48,948 - INFO - supporting data file UUID: fedfefb8-56ab-4bf5-8607-fe3950fd5962.
+2024-12-03 14:00:48,948 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk.
+2024-12-03 14:00:48,948 - INFO - assuming be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 14:00:48,948 - INFO - parsing ../problem_instances/problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json
+2024-12-03 14:00:48,948 - INFO - problem_instance UUID: 0b91f99e-8de5-415d-a78e-f80e45d621ca
+2024-12-03 14:00:48,948 - INFO - problem_instance short name: TiO_0
+2024-12-03 14:00:48,948 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 14:00:48,948 - INFO - task UUID: 84aa9e2d-18e6-4689-9274-28e89ef44080...
+2024-12-03 14:00:48,950 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:00:48,950 - INFO - number of orbitals:  76
+2024-12-03 14:00:48,950 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:00:48,950 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:00:48,950 - INFO - moving on ...
+2024-12-03 14:00:48,950 - INFO - parsing ../problem_instances/problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json
+2024-12-03 14:00:48,950 - INFO - problem_instance UUID: 11c8be98-d9c9-40ea-8d88-ea8c555028f6
+2024-12-03 14:00:48,950 - INFO - problem_instance short name: Mn_1
+2024-12-03 14:00:48,950 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 14:00:48,950 - INFO - task UUID: 9d82f7d4-165d-4499-8add-361a770d1d44...
+2024-12-03 14:00:48,952 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:00:48,952 - INFO - number of orbitals:  54
+2024-12-03 14:00:48,952 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:00:48,952 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:00:48,952 - INFO - moving on ...
+2024-12-03 14:00:48,952 - INFO - task UUID: 29eecba9-3d4d-4672-8b19-475f53b2f1be...
+2024-12-03 14:00:48,953 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:00:48,953 - INFO - number of orbitals:  88
+2024-12-03 14:00:48,953 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:00:48,953 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:00:48,953 - INFO - moving on ...
+2024-12-03 14:00:48,953 - INFO - parsing ../problem_instances/problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json
+2024-12-03 14:00:48,954 - INFO - problem_instance UUID: 0ca102a7-dad4-4d42-8c73-9acfa45378d7
+2024-12-03 14:00:48,954 - INFO - problem_instance short name: c2_h2_0
+2024-12-03 14:00:48,954 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 14:00:48,954 - INFO - task UUID: 2761e36e-f001-42af-8086-f507b5643ec8...
+2024-12-03 14:00:48,955 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:00:48,955 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:00:48,955 - INFO - number of supporting files: 2
+2024-12-03 14:00:48,955 - INFO - supporting data file UUID: 5b507b3d-b6fc-4e13-9586-06113819d99f.
+2024-12-03 14:00:48,955 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz.
+2024-12-03 14:00:48,955 - INFO - assuming fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz is an FCIDUMP file.
+2024-12-03 14:00:48,961 - INFO - number of entries in Hamiltonian_features.csv:  101
+2024-12-03 14:00:48,962 - INFO - instance_data_object_uuid 5b507b3d-b6fc-4e13-9586-06113819d99f is already in the feature database.  Skipping it!
+2024-12-03 14:00:48,962 - INFO - supporting data file UUID: 7d37092e-ec2a-4cc0-b18a-211e358f2a3d.
+2024-12-03 14:00:48,962 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk.
+2024-12-03 14:00:48,962 - INFO - assuming c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 14:00:48,962 - INFO - task UUID: b1352b0c-aa96-4f58-a0e2-356d3c43c8a1...
+2024-12-03 14:00:48,963 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:00:48,963 - INFO - number of orbitals:  88
+2024-12-03 14:00:48,963 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:00:48,963 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:00:48,964 - INFO - moving on ...
+2024-12-03 14:00:48,964 - INFO - parsing ../problem_instances/problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json
+2024-12-03 14:00:48,964 - INFO - problem_instance UUID: 18e1973e-d6cf-48d6-9ca4-c1af21ff7c98
+2024-12-03 14:00:48,964 - INFO - problem_instance short name: V_1
+2024-12-03 14:00:48,964 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 14:00:48,964 - INFO - task UUID: 6d0f8edd-507f-43d5-9960-9ad49532ee42...
+2024-12-03 14:00:48,965 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:00:48,965 - INFO - number of orbitals:  54
+2024-12-03 14:00:48,965 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:00:48,965 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:00:48,965 - INFO - moving on ...
+2024-12-03 14:00:48,965 - INFO - task UUID: 106deaf8-422f-4e06-bf25-6191abd6eecf...
+2024-12-03 14:00:48,966 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:00:48,967 - INFO - number of orbitals:  88
+2024-12-03 14:00:48,967 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:00:48,967 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:00:48,967 - INFO - moving on ...
+2024-12-03 14:00:48,967 - INFO - parsing ../problem_instances/problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json
+2024-12-03 14:00:48,967 - INFO - problem_instance UUID: 25fd617b-8e7f-4422-9e97-cc3f6b0d3876
+2024-12-03 14:00:48,967 - INFO - problem_instance short name: h2_c_o_0
+2024-12-03 14:00:48,967 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 14:00:48,967 - INFO - task UUID: d58cb72b-e144-4164-aec0-309aaef6394c...
+2024-12-03 14:00:48,968 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:00:48,968 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:00:48,968 - INFO - number of supporting files: 2
+2024-12-03 14:00:48,968 - INFO - supporting data file UUID: d3d8851e-f3df-490c-975a-467933bd9fa1.
+2024-12-03 14:00:48,968 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz.
+2024-12-03 14:00:48,968 - INFO - assuming fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz is an FCIDUMP file.
+2024-12-03 14:00:48,975 - INFO - number of entries in Hamiltonian_features.csv:  101
+2024-12-03 14:00:48,975 - INFO - instance_data_object_uuid d3d8851e-f3df-490c-975a-467933bd9fa1 is already in the feature database.  Skipping it!
+2024-12-03 14:00:48,975 - INFO - supporting data file UUID: 25a78420-0b29-4de5-acdc-104aa0f0b9fb.
+2024-12-03 14:00:48,975 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk.
+2024-12-03 14:00:48,975 - INFO - assuming h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 14:00:48,975 - INFO - task UUID: ed09e1bf-40f3-4bf0-b9c7-7bb1990c5cae...
+2024-12-03 14:00:48,977 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:00:48,977 - INFO - number of orbitals:  88
+2024-12-03 14:00:48,977 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:00:48,977 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:00:48,977 - INFO - moving on ...
+2024-12-03 14:00:48,977 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
+2024-12-03 14:00:48,977 - INFO - problem_instance UUID: e0adafc5-789e-43e6-8f9e-e718da28de3a
+2024-12-03 14:00:48,977 - INFO - problem_instance short name: planted_solution_0004
+2024-12-03 14:00:48,977 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 14:00:48,977 - INFO - task UUID: c9809448-2f3d-40d4-858d-6288a4703af4...
+2024-12-03 14:00:48,978 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:00:48,979 - INFO - number of orbitals:  70
+2024-12-03 14:00:48,979 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:00:48,979 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:00:48,979 - INFO - moving on ...
+2024-12-03 14:00:48,979 - INFO - parsing ../problem_instances/problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json
+2024-12-03 14:00:48,979 - INFO - problem_instance UUID: f1a6b508-75e8-4afb-9c81-fc61af11b523
+2024-12-03 14:00:48,979 - INFO - problem_instance short name: n2_h4_0
+2024-12-03 14:00:48,979 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 14:00:48,979 - INFO - task UUID: 828c931b-4d5a-486e-ba26-abb293c1ccef...
+2024-12-03 14:00:48,980 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:00:48,980 - INFO - number of orbitals:  48
+2024-12-03 14:00:48,980 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:00:48,981 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:00:48,981 - INFO - moving on ...
+2024-12-03 14:00:48,981 - INFO - parsing ../problem_instances/problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
+2024-12-03 14:00:48,981 - INFO - problem_instance UUID: 90d4e4fc-1216-4846-b45f-198c0530e29b
+2024-12-03 14:00:48,981 - INFO - problem_instance short name: mo2_n2
+2024-12-03 14:00:48,981 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 14:00:48,981 - INFO - task UUID: e3a07092-d1e5-4867-a4d7-d0258f9df6db...
+2024-12-03 14:00:48,981 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:00:48,981 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:00:48,981 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:00:48,982 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:00:48,983 - INFO - number of orbitals:  69
+2024-12-03 14:00:48,983 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:00:48,983 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:00:48,983 - INFO - moving on ...
+2024-12-03 14:00:48,983 - INFO - task UUID: 138733f0-08f5-4077-b848-813c8ec53c79...
+2024-12-03 14:00:48,983 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:00:48,983 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:00:48,983 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:00:48,984 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:00:48,985 - INFO - number of orbitals:  70
+2024-12-03 14:00:48,985 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:00:48,985 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:00:48,985 - INFO - moving on ...
+2024-12-03 14:00:48,985 - INFO - task UUID: 79b74ad4-afa8-458f-87a3-a5ec339056c6...
+2024-12-03 14:00:48,985 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:00:48,985 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:00:48,985 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:00:48,986 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:00:48,987 - INFO - number of orbitals:  69
+2024-12-03 14:00:48,987 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:00:48,987 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:00:48,987 - INFO - moving on ...
+2024-12-03 14:00:48,987 - INFO - parsing ../problem_instances/problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json
+2024-12-03 14:00:48,987 - INFO - problem_instance UUID: c1e4c7dd-2dc4-4dd0-889d-fb34f602965a
+2024-12-03 14:00:48,987 - INFO - problem_instance short name: Ti_0
+2024-12-03 14:00:48,987 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 14:00:48,987 - INFO - task UUID: ab61c91a-68ea-401f-a3ad-392e83ee802e...
+2024-12-03 14:00:48,988 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:00:48,988 - INFO - number of orbitals:  54
+2024-12-03 14:00:48,989 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:00:48,989 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:00:48,989 - INFO - moving on ...
+2024-12-03 14:00:48,989 - INFO - task UUID: 0c023ffe-8453-4f5f-b29e-7863589fb191...
+2024-12-03 14:00:48,990 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:00:48,990 - INFO - number of orbitals:  88
+2024-12-03 14:00:48,990 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:00:48,990 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:00:48,990 - INFO - moving on ...
+2024-12-03 14:00:48,990 - INFO - parsing ../problem_instances/problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json
+2024-12-03 14:00:48,990 - INFO - problem_instance UUID: 1c3155e0-3679-4eff-bed0-57a1082672c3
+2024-12-03 14:00:48,990 - INFO - problem_instance short name: c_o_0
+2024-12-03 14:00:48,990 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 14:00:48,990 - INFO - task UUID: 02588640-a5ae-48e6-b28b-f6759886ab70...
+2024-12-03 14:00:48,991 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:00:48,991 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:00:48,992 - INFO - number of supporting files: 2
+2024-12-03 14:00:48,992 - INFO - supporting data file UUID: 5de3dbbd-1d79-45c9-ac75-4140ae123baa.
+2024-12-03 14:00:48,992 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz.
+2024-12-03 14:00:48,992 - INFO - assuming fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz is an FCIDUMP file.
+2024-12-03 14:00:48,998 - INFO - number of entries in Hamiltonian_features.csv:  101
+2024-12-03 14:00:48,998 - INFO - instance_data_object_uuid 5de3dbbd-1d79-45c9-ac75-4140ae123baa is already in the feature database.  Skipping it!
+2024-12-03 14:00:48,999 - INFO - supporting data file UUID: b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.
+2024-12-03 14:00:48,999 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk.
+2024-12-03 14:00:48,999 - INFO - assuming c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 14:00:48,999 - INFO - task UUID: 7ea61c79-c0e5-453b-8fd0-b176cb8821a7...
+2024-12-03 14:00:49,000 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:00:49,000 - INFO - number of orbitals:  110
+2024-12-03 14:00:49,000 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:00:49,000 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:00:49,000 - INFO - moving on ...
+2024-12-03 14:00:49,000 - INFO - task UUID: a92f6594-5ccc-4385-9cb5-8c21b4407dcf...
+2024-12-03 14:00:49,001 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:00:49,001 - INFO - number of orbitals:  60
+2024-12-03 14:00:49,001 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:00:49,002 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:00:49,002 - INFO - moving on ...
+2024-12-03 14:00:49,002 - INFO - parsing ../problem_instances/problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json
+2024-12-03 14:00:49,002 - INFO - problem_instance UUID: bcc86483-2a7e-4271-b6fc-238ef5e682f6
+2024-12-03 14:00:49,002 - INFO - problem_instance short name: VO_0
+2024-12-03 14:00:49,002 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 14:00:49,002 - INFO - task UUID: 63c089b2-1940-4301-89d6-93ecc98c07f1...
+2024-12-03 14:00:49,003 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:00:49,003 - INFO - number of orbitals:  76
+2024-12-03 14:00:49,003 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:00:49,003 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:00:49,003 - INFO - moving on ...
+2024-12-03 14:00:49,003 - INFO - parsing ../problem_instances/problem_instance.ozone.9560107e-f1ad-4480-aa51-ef03edda6e19.json
+2024-12-03 14:00:49,003 - INFO - problem_instance UUID: 9560107e-f1ad-4480-aa51-ef03edda6e19
+2024-12-03 14:00:49,003 - INFO - problem_instance short name: ozone
+2024-12-03 14:00:49,003 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-03 14:00:49,003 - INFO - task UUID: 881f5275-83eb-470c-80fe-eebb7ced30e9...
+2024-12-03 14:00:49,003 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:00:49,004 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:00:49,004 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:00:49,005 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:00:49,005 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:00:49,005 - INFO - number of supporting files: 1
+2024-12-03 14:00:49,005 - INFO - supporting data file UUID: b0c72570-cf06-4ecc-ae64-52a65720c849.
+2024-12-03 14:00:49,005 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_cc-pvdz.b0c72570-cf06-4ecc-ae64-52a65720c849.gz.
+2024-12-03 14:00:49,005 - INFO - assuming FCIDUMP_g_ring_b_cc-pvdz.b0c72570-cf06-4ecc-ae64-52a65720c849.gz is an FCIDUMP file.
+2024-12-03 14:00:49,012 - INFO - number of entries in Hamiltonian_features.csv:  101
+2024-12-03 14:00:49,012 - INFO - did NOT find instance_data_object_uuid b0c72570-cf06-4ecc-ae64-52a65720c849 in database.
+2024-12-03 14:00:49,012 - INFO - Processing instance_data_object_uuid b0c72570-cf06-4ecc-ae64-52a65720c849 ...
+2024-12-03 14:00:49,012 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_cc-pvdz.b0c72570-cf06-4ecc-ae64-52a65720c849.gz...
+2024-12-03 14:00:49,055 - INFO - Connected (version 2.0, client 0)
+2024-12-03 14:00:49,593 - INFO - Authentication (publickey) successful!
+2024-12-03 14:00:49,612 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 14:00:49,863 - INFO - [chan 0] sftp session closed.
+2024-12-03 14:00:49,864 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 14:00:49,864 - INFO - decompressing file FCIDUMP_g_ring_b_cc-pvdz.b0c72570-cf06-4ecc-ae64-52a65720c849.gz...
+2024-12-03 14:00:50,008 - INFO - this script has been running for 3.98 hours.
+2024-12-03 14:00:50,008 - INFO - ===============================================
+2024-12-03 14:00:50,008 - INFO - calculating Hamiltonian features...
+2024-12-03 14:00:50,009 - INFO - reading data from FCIDUMP_g_ring_b_cc-pvdz.b0c72570-cf06-4ecc-ae64-52a65720c849
+2024-12-03 14:00:50,956 - INFO - finished reading FCIDUMP data.
+2024-12-03 14:00:50,957 - INFO - data['NORB']: 42
+2024-12-03 14:00:50,957 - INFO - len(data['H1']): 42
+2024-12-03 14:00:50,957 - INFO - ao2mo.restore...
+2024-12-03 14:00:50,962 - INFO - done.
+2024-12-03 14:00:50,962 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 14:00:50,962 - INFO - done.
+2024-12-03 14:00:50,962 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 14:06:46,763 - INFO - done.
+2024-12-03 14:06:46,764 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 14:07:02,859 - INFO - done.
+2024-12-03 14:07:02,860 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 14:07:04,310 - INFO - done.
+2024-12-03 14:07:04,310 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 14:07:04,721 - INFO - done.
+2024-12-03 14:07:04,722 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 14:07:04,723 - INFO - done.
+2024-12-03 14:07:04,723 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 14:07:04,724 - INFO - done.
+2024-12-03 14:07:04,926 - INFO - Hamiltonian features calculation run time (seconds): 374.917382
+2024-12-03 14:07:04,928 - INFO - wrote df_eigs to file: df_eigs.b0c72570-cf06-4ecc-ae64-52a65720c849.bin
+2024-12-03 14:07:04,928 - INFO - deleting file FCIDUMP_g_ring_b_cc-pvdz.b0c72570-cf06-4ecc-ae64-52a65720c849.
+2024-12-03 14:07:04,932 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 14:07:04,939 - INFO - this script has been running for 4.08 hours.
+2024-12-03 14:07:04,939 - INFO - task UUID: e0de65ed-e45e-46e0-a57b-c6ad4efbdafe...
+2024-12-03 14:07:04,940 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:07:04,940 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:07:04,940 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:07:04,942 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:07:04,943 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:07:04,943 - INFO - number of supporting files: 1
+2024-12-03 14:07:04,943 - INFO - supporting data file UUID: 598f7475-c056-4a46-8d20-5159c73e5d02.
+2024-12-03 14:07:04,943 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz.
+2024-12-03 14:07:04,943 - INFO - assuming FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz is an FCIDUMP file.
+2024-12-03 14:07:04,950 - INFO - number of entries in Hamiltonian_features.csv:  102
+2024-12-03 14:07:04,951 - INFO - instance_data_object_uuid 598f7475-c056-4a46-8d20-5159c73e5d02 is already in the feature database.  Skipping it!
+2024-12-03 14:07:04,951 - INFO - task UUID: 6918e02b-1e04-40bf-a800-1c9ed100d261...
+2024-12-03 14:07:04,951 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:07:04,951 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:07:04,951 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:07:04,952 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:07:04,953 - INFO - number of orbitals:  90
+2024-12-03 14:07:04,953 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:07:04,953 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:07:04,953 - INFO - moving on ...
+2024-12-03 14:07:04,953 - INFO - task UUID: a2ad41b8-37bb-44e1-be3e-df1052952e9c...
+2024-12-03 14:07:04,953 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:07:04,953 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:07:04,953 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:07:04,955 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:07:04,955 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:07:04,956 - INFO - number of supporting files: 1
+2024-12-03 14:07:04,956 - INFO - supporting data file UUID: 1a42101c-3c00-4105-8ed3-9275bf0d18db.
+2024-12-03 14:07:04,956 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_cc-pvdz.1a42101c-3c00-4105-8ed3-9275bf0d18db.gz.
+2024-12-03 14:07:04,956 - INFO - assuming FCIDUMP_g_bent_b_cc-pvdz.1a42101c-3c00-4105-8ed3-9275bf0d18db.gz is an FCIDUMP file.
+2024-12-03 14:07:04,962 - INFO - number of entries in Hamiltonian_features.csv:  102
+2024-12-03 14:07:04,963 - INFO - did NOT find instance_data_object_uuid 1a42101c-3c00-4105-8ed3-9275bf0d18db in database.
+2024-12-03 14:07:04,963 - INFO - Processing instance_data_object_uuid 1a42101c-3c00-4105-8ed3-9275bf0d18db ...
+2024-12-03 14:07:04,963 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_cc-pvdz.1a42101c-3c00-4105-8ed3-9275bf0d18db.gz...
+2024-12-03 14:07:05,005 - INFO - Connected (version 2.0, client 0)
+2024-12-03 14:07:05,536 - INFO - Authentication (publickey) successful!
+2024-12-03 14:07:05,551 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 14:07:05,733 - INFO - [chan 0] sftp session closed.
+2024-12-03 14:07:05,733 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 14:07:05,733 - INFO - decompressing file FCIDUMP_g_bent_b_cc-pvdz.1a42101c-3c00-4105-8ed3-9275bf0d18db.gz...
+2024-12-03 14:07:05,856 - INFO - this script has been running for 4.08 hours.
+2024-12-03 14:07:05,856 - INFO - ===============================================
+2024-12-03 14:07:05,856 - INFO - calculating Hamiltonian features...
+2024-12-03 14:07:05,856 - INFO - reading data from FCIDUMP_g_bent_b_cc-pvdz.1a42101c-3c00-4105-8ed3-9275bf0d18db
+2024-12-03 14:07:06,815 - INFO - finished reading FCIDUMP data.
+2024-12-03 14:07:06,816 - INFO - data['NORB']: 42
+2024-12-03 14:07:06,816 - INFO - len(data['H1']): 42
+2024-12-03 14:07:06,816 - INFO - ao2mo.restore...
+2024-12-03 14:07:06,820 - INFO - done.
+2024-12-03 14:07:06,821 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 14:07:06,821 - INFO - done.
+2024-12-03 14:07:06,821 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 14:12:52,070 - INFO - done.
+2024-12-03 14:12:52,070 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 14:13:08,835 - INFO - done.
+2024-12-03 14:13:08,836 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 14:13:10,274 - INFO - done.
+2024-12-03 14:13:10,274 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 14:13:10,658 - INFO - done.
+2024-12-03 14:13:10,659 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 14:13:10,659 - INFO - done.
+2024-12-03 14:13:10,659 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 14:13:10,660 - INFO - done.
+2024-12-03 14:13:10,842 - INFO - Hamiltonian features calculation run time (seconds): 364.986055
+2024-12-03 14:13:10,843 - INFO - wrote df_eigs to file: df_eigs.1a42101c-3c00-4105-8ed3-9275bf0d18db.bin
+2024-12-03 14:13:10,844 - INFO - deleting file FCIDUMP_g_bent_b_cc-pvdz.1a42101c-3c00-4105-8ed3-9275bf0d18db.
+2024-12-03 14:13:10,847 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 14:13:10,853 - INFO - this script has been running for 4.19 hours.
+2024-12-03 14:13:10,853 - INFO - task UUID: b4968ccd-6711-4173-8f80-f16094b3e0cd...
+2024-12-03 14:13:10,853 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:13:10,854 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:13:10,854 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:13:10,855 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:13:10,857 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:13:10,857 - INFO - number of supporting files: 1
+2024-12-03 14:13:10,857 - INFO - supporting data file UUID: 93698b08-3188-4961-b551-50ac2c1e62b3.
+2024-12-03 14:13:10,857 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz.
+2024-12-03 14:13:10,858 - INFO - assuming FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz is an FCIDUMP file.
+2024-12-03 14:13:10,865 - INFO - number of entries in Hamiltonian_features.csv:  103
+2024-12-03 14:13:10,866 - INFO - instance_data_object_uuid 93698b08-3188-4961-b551-50ac2c1e62b3 is already in the feature database.  Skipping it!
+2024-12-03 14:13:10,866 - INFO - task UUID: ee2925f1-a302-4c21-b33c-5cb30b10270f...
+2024-12-03 14:13:10,866 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:13:10,867 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:13:10,867 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:13:10,868 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:13:10,870 - INFO - number of orbitals:  90
+2024-12-03 14:13:10,870 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:13:10,870 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:13:10,871 - INFO - moving on ...
+2024-12-03 14:13:10,871 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
+2024-12-03 14:13:10,871 - INFO - problem_instance UUID: bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8
+2024-12-03 14:13:10,872 - INFO - problem_instance short name: planted_solution_0010
+2024-12-03 14:13:10,872 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 14:13:10,872 - INFO - task UUID: 7cc1ed5c-0dcb-4315-9e51-2ae94b5cdd02...
+2024-12-03 14:13:10,874 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:13:10,874 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:13:10,874 - INFO - number of supporting files: 1
+2024-12-03 14:13:10,875 - INFO - supporting data file UUID: eea867d0-285e-462d-94ab-15579c782be7.
+2024-12-03 14:13:10,875 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz.
+2024-12-03 14:13:10,875 - INFO - assuming fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz is an FCIDUMP file.
+2024-12-03 14:13:10,882 - INFO - number of entries in Hamiltonian_features.csv:  103
+2024-12-03 14:13:10,883 - INFO - instance_data_object_uuid eea867d0-285e-462d-94ab-15579c782be7 is already in the feature database.  Skipping it!
+2024-12-03 14:13:10,883 - INFO - parsing ../problem_instances/problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json
+2024-12-03 14:13:10,883 - INFO - problem_instance UUID: d712afaf-6ec4-42d9-b5fd-1edee3ec1046
+2024-12-03 14:13:10,884 - INFO - problem_instance short name: O_1
+2024-12-03 14:13:10,884 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 14:13:10,884 - INFO - task UUID: 752966e5-7de7-4506-82ae-6b22cd54b1c1...
+2024-12-03 14:13:10,885 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:13:10,886 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:13:10,886 - INFO - number of supporting files: 2
+2024-12-03 14:13:10,887 - INFO - supporting data file UUID: 0767fb16-25bd-4f1c-b134-6b536191b36e.
+2024-12-03 14:13:10,887 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz.
+2024-12-03 14:13:10,887 - INFO - assuming fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz is an FCIDUMP file.
+2024-12-03 14:13:10,894 - INFO - number of entries in Hamiltonian_features.csv:  103
+2024-12-03 14:13:10,895 - INFO - instance_data_object_uuid 0767fb16-25bd-4f1c-b134-6b536191b36e is already in the feature database.  Skipping it!
+2024-12-03 14:13:10,895 - INFO - supporting data file UUID: db942588-339b-4fb6-a293-f853ebb812d7.
+2024-12-03 14:13:10,895 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk.
+2024-12-03 14:13:10,896 - INFO - assuming O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 14:13:10,896 - INFO - task UUID: 64122cc6-e1bb-4c11-8d00-2189d27194f1...
+2024-12-03 14:13:10,897 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:13:10,898 - INFO - number of orbitals:  79
+2024-12-03 14:13:10,898 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:13:10,899 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:13:10,899 - INFO - moving on ...
+2024-12-03 14:13:10,899 - INFO - task UUID: f9bdbb3b-91b6-43f3-93ca-bef1e10d3835...
+2024-12-03 14:13:10,900 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:13:10,901 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:13:10,901 - INFO - number of supporting files: 2
+2024-12-03 14:13:10,901 - INFO - supporting data file UUID: ee1c9912-bca9-42fa-a90d-421e9a26c785.
+2024-12-03 14:13:10,902 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.gz.
+2024-12-03 14:13:10,902 - INFO - assuming fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.gz is an FCIDUMP file.
+2024-12-03 14:13:10,908 - INFO - number of entries in Hamiltonian_features.csv:  103
+2024-12-03 14:13:10,909 - INFO - did NOT find instance_data_object_uuid ee1c9912-bca9-42fa-a90d-421e9a26c785 in database.
+2024-12-03 14:13:10,909 - INFO - Processing instance_data_object_uuid ee1c9912-bca9-42fa-a90d-421e9a26c785 ...
+2024-12-03 14:13:10,910 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.gz...
+2024-12-03 14:13:10,955 - INFO - Connected (version 2.0, client 0)
+2024-12-03 14:13:11,503 - INFO - Authentication (publickey) successful!
+2024-12-03 14:13:11,524 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 14:13:11,757 - INFO - [chan 0] sftp session closed.
+2024-12-03 14:13:11,757 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 14:13:11,757 - INFO - decompressing file fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.gz...
+2024-12-03 14:13:11,914 - INFO - this script has been running for 4.19 hours.
+2024-12-03 14:13:11,914 - INFO - ===============================================
+2024-12-03 14:13:11,915 - INFO - calculating Hamiltonian features...
+2024-12-03 14:13:11,915 - INFO - reading data from fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785
+2024-12-03 14:13:13,386 - INFO - finished reading FCIDUMP data.
+2024-12-03 14:13:13,386 - INFO - data['NORB']: 45
+2024-12-03 14:13:13,386 - INFO - len(data['H1']): 45
+2024-12-03 14:13:13,386 - INFO - ao2mo.restore...
+2024-12-03 14:13:13,392 - INFO - done.
+2024-12-03 14:13:13,392 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 14:13:13,392 - INFO - done.
+2024-12-03 14:13:13,392 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 14:21:35,735 - INFO - done.
+2024-12-03 14:21:35,735 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 14:22:17,047 - INFO - done.
+2024-12-03 14:22:17,047 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 14:22:21,218 - INFO - done.
+2024-12-03 14:22:21,218 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 14:22:21,871 - INFO - done.
+2024-12-03 14:22:21,872 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 14:22:21,873 - INFO - done.
+2024-12-03 14:22:21,874 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 14:22:21,875 - INFO - done.
+2024-12-03 14:22:22,287 - INFO - Hamiltonian features calculation run time (seconds): 550.372461
+2024-12-03 14:22:22,289 - INFO - wrote df_eigs to file: df_eigs.ee1c9912-bca9-42fa-a90d-421e9a26c785.bin
+2024-12-03 14:22:22,289 - INFO - deleting file fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.
+2024-12-03 14:22:22,293 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 14:22:22,300 - INFO - this script has been running for 4.34 hours.
+2024-12-03 14:22:22,301 - INFO - supporting data file UUID: b295de3f-c1ac-42ed-baf4-97cc52e0dba2.
+2024-12-03 14:22:22,302 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vtz.b295de3f-c1ac-42ed-baf4-97cc52e0dba2.chk.
+2024-12-03 14:22:22,302 - INFO - assuming O1_vtz.b295de3f-c1ac-42ed-baf4-97cc52e0dba2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 14:22:22,303 - INFO - parsing ../problem_instances/problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json
+2024-12-03 14:22:22,304 - INFO - problem_instance UUID: 9823b0dd-87b6-4793-9741-e8cbcf2b50c0
+2024-12-03 14:22:22,304 - INFO - problem_instance short name: Ti_1
+2024-12-03 14:22:22,305 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 14:22:22,305 - INFO - task UUID: 2cd76a23-0514-458a-b588-94e2d10564d3...
+2024-12-03 14:22:22,308 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:22:22,309 - INFO - number of orbitals:  54
+2024-12-03 14:22:22,309 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:22:22,310 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:22:22,310 - INFO - moving on ...
+2024-12-03 14:22:22,311 - INFO - task UUID: c7049602-5460-4277-8148-d9c66012f8f0...
+2024-12-03 14:22:22,313 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:22:22,314 - INFO - number of orbitals:  88
+2024-12-03 14:22:22,315 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:22:22,315 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:22:22,316 - INFO - moving on ...
+2024-12-03 14:22:22,316 - INFO - parsing ../problem_instances/problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json
+2024-12-03 14:22:22,317 - INFO - problem_instance UUID: e3e78b41-577d-4536-a63f-7e968eeb6493
+2024-12-03 14:22:22,318 - INFO - problem_instance short name: f2_0
+2024-12-03 14:22:22,318 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 14:22:22,319 - INFO - task UUID: 94fc2317-29af-43a1-aaec-dade9850ca27...
+2024-12-03 14:22:22,321 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:22:22,321 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:22:22,321 - INFO - number of supporting files: 2
+2024-12-03 14:22:22,321 - INFO - supporting data file UUID: ac269a87-2bc4-458e-8f4a-64f524c77044.
+2024-12-03 14:22:22,322 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz.
+2024-12-03 14:22:22,322 - INFO - assuming fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz is an FCIDUMP file.
+2024-12-03 14:22:22,329 - INFO - number of entries in Hamiltonian_features.csv:  104
+2024-12-03 14:22:22,329 - INFO - instance_data_object_uuid ac269a87-2bc4-458e-8f4a-64f524c77044 is already in the feature database.  Skipping it!
+2024-12-03 14:22:22,330 - INFO - supporting data file UUID: 6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.
+2024-12-03 14:22:22,330 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk.
+2024-12-03 14:22:22,330 - INFO - assuming f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 14:22:22,330 - INFO - task UUID: fa8e83f2-cec5-4609-9b77-d713608a6b53...
+2024-12-03 14:22:22,332 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:22:22,332 - INFO - number of orbitals:  110
+2024-12-03 14:22:22,332 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:22:22,333 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:22:22,333 - INFO - moving on ...
+2024-12-03 14:22:22,333 - INFO - task UUID: 3fb371ad-c738-40ae-b9ae-80e5bce8f2ac...
+2024-12-03 14:22:22,334 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:22:22,335 - INFO - number of orbitals:  60
+2024-12-03 14:22:22,335 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:22:22,335 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:22:22,336 - INFO - moving on ...
+2024-12-03 14:22:22,336 - INFO - parsing ../problem_instances/problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json
+2024-12-03 14:22:22,336 - INFO - problem_instance UUID: 6d355019-13aa-41fc-a530-31d5f968ba22
+2024-12-03 14:22:22,336 - INFO - problem_instance short name: li_h_0
+2024-12-03 14:22:22,336 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 14:22:22,337 - INFO - task UUID: 92917287-d937-410c-bb70-c1f34224fab7...
+2024-12-03 14:22:22,338 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:22:22,338 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:22:22,339 - INFO - number of supporting files: 2
+2024-12-03 14:22:22,339 - INFO - supporting data file UUID: 9c6f0876-5690-4391-a98c-0347d111257e.
+2024-12-03 14:22:22,339 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz.
+2024-12-03 14:22:22,339 - INFO - assuming fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz is an FCIDUMP file.
+2024-12-03 14:22:22,347 - INFO - number of entries in Hamiltonian_features.csv:  104
+2024-12-03 14:22:22,347 - INFO - instance_data_object_uuid 9c6f0876-5690-4391-a98c-0347d111257e is already in the feature database.  Skipping it!
+2024-12-03 14:22:22,348 - INFO - supporting data file UUID: 0be93350-ebd5-4fd0-bbbe-029a7cc7681b.
+2024-12-03 14:22:22,348 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk.
+2024-12-03 14:22:22,348 - INFO - assuming li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 14:22:22,348 - INFO - task UUID: 13b4bdcc-1cef-419a-92b1-156febff71d4...
+2024-12-03 14:22:22,350 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:22:22,350 - INFO - number of orbitals:  85
+2024-12-03 14:22:22,351 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:22:22,351 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:22:22,351 - INFO - moving on ...
+2024-12-03 14:22:22,351 - INFO - task UUID: d15db194-aa2d-4de9-8f86-fcffeb82f38b...
+2024-12-03 14:22:22,353 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:22:22,353 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:22:22,353 - INFO - number of supporting files: 2
+2024-12-03 14:22:22,353 - INFO - supporting data file UUID: 02d12f52-ff42-4adf-99b9-acada93cb96b.
+2024-12-03 14:22:22,354 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.gz.
+2024-12-03 14:22:22,354 - INFO - assuming fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.gz is an FCIDUMP file.
+2024-12-03 14:22:22,361 - INFO - number of entries in Hamiltonian_features.csv:  104
+2024-12-03 14:22:22,362 - INFO - did NOT find instance_data_object_uuid 02d12f52-ff42-4adf-99b9-acada93cb96b in database.
+2024-12-03 14:22:22,362 - INFO - Processing instance_data_object_uuid 02d12f52-ff42-4adf-99b9-acada93cb96b ...
+2024-12-03 14:22:22,362 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.gz...
+2024-12-03 14:22:22,409 - INFO - Connected (version 2.0, client 0)
+2024-12-03 14:22:22,962 - INFO - Authentication (publickey) successful!
+2024-12-03 14:22:22,982 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 14:22:23,194 - INFO - [chan 0] sftp session closed.
+2024-12-03 14:22:23,194 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 14:22:23,195 - INFO - decompressing file fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.gz...
+2024-12-03 14:22:23,335 - INFO - this script has been running for 4.34 hours.
+2024-12-03 14:22:23,335 - INFO - ===============================================
+2024-12-03 14:22:23,335 - INFO - calculating Hamiltonian features...
+2024-12-03 14:22:23,335 - INFO - reading data from fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b
+2024-12-03 14:22:24,280 - INFO - finished reading FCIDUMP data.
+2024-12-03 14:22:24,280 - INFO - data['NORB']: 44
+2024-12-03 14:22:24,280 - INFO - len(data['H1']): 44
+2024-12-03 14:22:24,280 - INFO - ao2mo.restore...
+2024-12-03 14:22:24,285 - INFO - done.
+2024-12-03 14:22:24,285 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 14:22:24,285 - INFO - done.
+2024-12-03 14:22:24,285 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 14:28:52,964 - INFO - done.
+2024-12-03 14:28:52,964 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 14:29:23,957 - INFO - done.
+2024-12-03 14:29:23,957 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 14:29:26,830 - INFO - done.
+2024-12-03 14:29:26,831 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 14:29:27,324 - INFO - done.
+2024-12-03 14:29:27,325 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 14:29:27,325 - INFO - done.
+2024-12-03 14:29:27,326 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 14:29:27,326 - INFO - done.
+2024-12-03 14:29:27,601 - INFO - Hamiltonian features calculation run time (seconds): 424.265648
+2024-12-03 14:29:27,602 - INFO - wrote df_eigs to file: df_eigs.02d12f52-ff42-4adf-99b9-acada93cb96b.bin
+2024-12-03 14:29:27,603 - INFO - deleting file fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.
+2024-12-03 14:29:27,605 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 14:29:27,610 - INFO - this script has been running for 4.46 hours.
+2024-12-03 14:29:27,610 - INFO - supporting data file UUID: 17337d1b-d2a5-4121-bf4a-d7236edd5c05.
+2024-12-03 14:29:27,610 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVTZ.17337d1b-d2a5-4121-bf4a-d7236edd5c05.chk.
+2024-12-03 14:29:27,611 - INFO - assuming li_h_cc-pVTZ.17337d1b-d2a5-4121-bf4a-d7236edd5c05.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 14:29:27,611 - INFO - parsing ../problem_instances/problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json
+2024-12-03 14:29:27,612 - INFO - problem_instance UUID: a14a1e28-71c5-4e23-bf6e-dd9662a6df58
+2024-12-03 14:29:27,612 - INFO - problem_instance short name: V_0
+2024-12-03 14:29:27,612 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 14:29:27,613 - INFO - task UUID: 0f0c8766-4bf5-4c1e-991a-9dafe9bc8f27...
+2024-12-03 14:29:27,614 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,615 - INFO - number of orbitals:  54
+2024-12-03 14:29:27,615 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:29:27,616 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:29:27,616 - INFO - moving on ...
+2024-12-03 14:29:27,616 - INFO - task UUID: 338f4b6e-775c-413b-a508-9132659ebbc3...
+2024-12-03 14:29:27,617 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,617 - INFO - number of orbitals:  88
+2024-12-03 14:29:27,618 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:29:27,618 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:29:27,618 - INFO - moving on ...
+2024-12-03 14:29:27,618 - INFO - parsing ../problem_instances/problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json
+2024-12-03 14:29:27,618 - INFO - problem_instance UUID: 55d0ed82-0560-4448-8459-c2ba00654d9d
+2024-12-03 14:29:27,618 - INFO - problem_instance short name: FeO_0
+2024-12-03 14:29:27,618 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 14:29:27,619 - INFO - task UUID: b8344eb5-f574-4198-b917-8312240ba288...
+2024-12-03 14:29:27,620 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,620 - INFO - number of orbitals:  76
+2024-12-03 14:29:27,620 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:29:27,620 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:29:27,621 - INFO - moving on ...
+2024-12-03 14:29:27,621 - INFO - parsing ../problem_instances/problem_instance.benzene.f377cc27-366a-45af-b45a-c8478e4b6199.json
+2024-12-03 14:29:27,621 - INFO - problem_instance UUID: f377cc27-366a-45af-b45a-c8478e4b6199
+2024-12-03 14:29:27,621 - INFO - problem_instance short name: benzene
+2024-12-03 14:29:27,621 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 14:29:27,621 - INFO - task UUID: b86457a4-abf4-43c9-9c08-2397e95b7c0f...
+2024-12-03 14:29:27,621 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:29:27,622 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:29:27,622 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:29:27,623 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,624 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:29:27,624 - INFO - number of supporting files: 1
+2024-12-03 14:29:27,624 - INFO - supporting data file UUID: 4c655f65-1899-469c-975a-a3caec750697.
+2024-12-03 14:29:27,624 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz.
+2024-12-03 14:29:27,624 - INFO - assuming FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz is an FCIDUMP file.
+2024-12-03 14:29:27,631 - INFO - number of entries in Hamiltonian_features.csv:  105
+2024-12-03 14:29:27,631 - INFO - instance_data_object_uuid 4c655f65-1899-469c-975a-a3caec750697 is already in the feature database.  Skipping it!
+2024-12-03 14:29:27,632 - INFO - task UUID: 7148b36a-0571-4a41-9239-19a97339f68a...
+2024-12-03 14:29:27,632 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:29:27,632 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:29:27,632 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:29:27,633 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,634 - INFO - number of orbitals:  108
+2024-12-03 14:29:27,634 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:29:27,635 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:29:27,635 - INFO - moving on ...
+2024-12-03 14:29:27,635 - INFO - parsing ../problem_instances/problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json
+2024-12-03 14:29:27,635 - INFO - problem_instance UUID: 05abb33d-ecea-406f-8832-31a814b26dfd
+2024-12-03 14:29:27,635 - INFO - problem_instance short name: Fe_0
+2024-12-03 14:29:27,635 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 14:29:27,635 - INFO - task UUID: 5b8f4746-a08b-4ec5-92e2-ce55cc2fdb75...
+2024-12-03 14:29:27,637 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,637 - INFO - number of orbitals:  54
+2024-12-03 14:29:27,637 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:29:27,637 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:29:27,637 - INFO - moving on ...
+2024-12-03 14:29:27,638 - INFO - task UUID: c63f5f9b-ee73-4887-949b-dd1e74c31874...
+2024-12-03 14:29:27,639 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,639 - INFO - number of orbitals:  88
+2024-12-03 14:29:27,639 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:29:27,639 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:29:27,639 - INFO - moving on ...
+2024-12-03 14:29:27,640 - INFO - parsing ../problem_instances/problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json
+2024-12-03 14:29:27,640 - INFO - problem_instance UUID: e48e7467-1fcd-478b-a599-f4ce881c57b9
+2024-12-03 14:29:27,640 - INFO - problem_instance short name: li_f_0
+2024-12-03 14:29:27,640 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 14:29:27,640 - INFO - task UUID: 80043b93-039c-4d5a-abcb-84b8f25f7abb...
+2024-12-03 14:29:27,641 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,642 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:29:27,642 - INFO - number of supporting files: 2
+2024-12-03 14:29:27,642 - INFO - supporting data file UUID: 19cf5a4d-e90f-4ab1-a062-b20089724a63.
+2024-12-03 14:29:27,642 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz.
+2024-12-03 14:29:27,642 - INFO - assuming fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz is an FCIDUMP file.
+2024-12-03 14:29:27,649 - INFO - number of entries in Hamiltonian_features.csv:  105
+2024-12-03 14:29:27,649 - INFO - instance_data_object_uuid 19cf5a4d-e90f-4ab1-a062-b20089724a63 is already in the feature database.  Skipping it!
+2024-12-03 14:29:27,649 - INFO - supporting data file UUID: e04452b6-2617-4dd7-a493-1d3e5e02639a.
+2024-12-03 14:29:27,650 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk.
+2024-12-03 14:29:27,650 - INFO - assuming li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 14:29:27,650 - INFO - task UUID: 0485949f-722c-49ee-a748-eec54801f021...
+2024-12-03 14:29:27,651 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,651 - INFO - number of orbitals:  110
+2024-12-03 14:29:27,652 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:29:27,652 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:29:27,652 - INFO - moving on ...
+2024-12-03 14:29:27,652 - INFO - task UUID: b80345ff-5df9-4fb3-86ab-0a25188b296d...
+2024-12-03 14:29:27,653 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,653 - INFO - number of orbitals:  60
+2024-12-03 14:29:27,654 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:29:27,654 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:29:27,654 - INFO - moving on ...
+2024-12-03 14:29:27,654 - INFO - parsing ../problem_instances/problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json
+2024-12-03 14:29:27,654 - INFO - problem_instance UUID: 2140edd4-8eb3-4270-b753-278334998e3d
+2024-12-03 14:29:27,654 - INFO - problem_instance short name: CrO_0
+2024-12-03 14:29:27,655 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 14:29:27,655 - INFO - task UUID: e0101b06-dfd6-4caa-8580-a9815b225204...
+2024-12-03 14:29:27,656 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,656 - INFO - number of orbitals:  76
+2024-12-03 14:29:27,656 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:29:27,657 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:29:27,657 - INFO - moving on ...
+2024-12-03 14:29:27,657 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
+2024-12-03 14:29:27,657 - INFO - problem_instance UUID: 3aaf0bb4-b412-4746-922a-c380b4024d00
+2024-12-03 14:29:27,657 - INFO - problem_instance short name: planted_solution_0007
+2024-12-03 14:29:27,657 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 14:29:27,657 - INFO - task UUID: d3c058ec-9b13-4a9a-aba0-d3f19091c47b...
+2024-12-03 14:29:27,659 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,659 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:29:27,659 - INFO - number of supporting files: 1
+2024-12-03 14:29:27,659 - INFO - supporting data file UUID: c594d63e-29c7-462a-b385-f70c6d7d8350.
+2024-12-03 14:29:27,659 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz.
+2024-12-03 14:29:27,659 - INFO - assuming fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz is an FCIDUMP file.
+2024-12-03 14:29:27,666 - INFO - number of entries in Hamiltonian_features.csv:  105
+2024-12-03 14:29:27,667 - INFO - instance_data_object_uuid c594d63e-29c7-462a-b385-f70c6d7d8350 is already in the feature database.  Skipping it!
+2024-12-03 14:29:27,667 - INFO - parsing ../problem_instances/problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json
+2024-12-03 14:29:27,667 - INFO - problem_instance UUID: 9bd9cde6-6daa-441a-984e-ae1c1c051e91
+2024-12-03 14:29:27,667 - INFO - problem_instance short name: n2_0
+2024-12-03 14:29:27,667 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 14:29:27,668 - INFO - task UUID: b9c35349-927d-47d5-8e0c-e054bbf4e4e0...
+2024-12-03 14:29:27,669 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,669 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:29:27,669 - INFO - number of supporting files: 2
+2024-12-03 14:29:27,669 - INFO - supporting data file UUID: 60c52c22-d27a-4544-8b9c-6022507611f9.
+2024-12-03 14:29:27,670 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz.
+2024-12-03 14:29:27,670 - INFO - assuming fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz is an FCIDUMP file.
+2024-12-03 14:29:27,676 - INFO - number of entries in Hamiltonian_features.csv:  105
+2024-12-03 14:29:27,677 - INFO - instance_data_object_uuid 60c52c22-d27a-4544-8b9c-6022507611f9 is already in the feature database.  Skipping it!
+2024-12-03 14:29:27,677 - INFO - supporting data file UUID: a107e4ce-0b43-437a-8c59-c2c249d1798d.
+2024-12-03 14:29:27,677 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk.
+2024-12-03 14:29:27,677 - INFO - assuming n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 14:29:27,677 - INFO - task UUID: 9eed79e4-b195-4474-b280-fe9166a7a241...
+2024-12-03 14:29:27,679 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,679 - INFO - number of orbitals:  110
+2024-12-03 14:29:27,679 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:29:27,679 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:29:27,680 - INFO - moving on ...
+2024-12-03 14:29:27,680 - INFO - task UUID: 666185aa-b65d-4f73-8846-ae9693388d9d...
+2024-12-03 14:29:27,681 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,681 - INFO - number of orbitals:  60
+2024-12-03 14:29:27,681 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:29:27,681 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:29:27,682 - INFO - moving on ...
+2024-12-03 14:29:27,682 - INFO - parsing ../problem_instances/problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json
+2024-12-03 14:29:27,682 - INFO - problem_instance UUID: 5524b5e5-adba-4322-9808-69e75e4335b2
+2024-12-03 14:29:27,682 - INFO - problem_instance short name: h3_c_o_h_0
+2024-12-03 14:29:27,682 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 14:29:27,682 - INFO - task UUID: fc3586af-0290-4a4a-81e1-422a1d331a09...
+2024-12-03 14:29:27,684 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,684 - INFO - number of orbitals:  48
+2024-12-03 14:29:27,684 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:29:27,684 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:29:27,684 - INFO - moving on ...
+2024-12-03 14:29:27,685 - INFO - task UUID: 7ecc9a42-2b18-4179-81ec-583598fa579b...
+2024-12-03 14:29:27,686 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,686 - INFO - number of orbitals:  116
+2024-12-03 14:29:27,686 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:29:27,686 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:29:27,687 - INFO - moving on ...
+2024-12-03 14:29:27,687 - INFO - parsing ../problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json
+2024-12-03 14:29:27,687 - INFO - problem_instance UUID: e2212cdf-adef-454a-b218-05041d723c55
+2024-12-03 14:29:27,687 - INFO - problem_instance short name: MnO_0
+2024-12-03 14:29:27,687 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 14:29:27,687 - INFO - task UUID: f0ee8150-86e2-4f9e-ae35-95af38f3c69e...
+2024-12-03 14:29:27,688 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,689 - INFO - number of orbitals:  76
+2024-12-03 14:29:27,689 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:29:27,689 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:29:27,689 - INFO - moving on ...
+2024-12-03 14:29:27,689 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
+2024-12-03 14:29:27,690 - INFO - problem_instance UUID: 00043d56-ed63-4266-907c-99c95c51b9db
+2024-12-03 14:29:27,690 - INFO - problem_instance short name: planted_solution_0002
+2024-12-03 14:29:27,690 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 14:29:27,690 - INFO - task UUID: 0deae366-42de-4081-914d-db85c6b47168...
+2024-12-03 14:29:27,691 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,692 - INFO - number of orbitals:  69
+2024-12-03 14:29:27,692 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-03 14:29:27,692 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:29:27,692 - INFO - moving on ...
+2024-12-03 14:29:27,692 - INFO - parsing ../problem_instances/problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json
+2024-12-03 14:29:27,693 - INFO - problem_instance UUID: d5c7ab73-dfc1-499e-9027-601476004107
+2024-12-03 14:29:27,693 - INFO - problem_instance short name: Cu_1
+2024-12-03 14:29:27,693 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 14:29:27,693 - INFO - task UUID: 5f5fee92-5821-4d38-a54a-d204660f205f...
+2024-12-03 14:29:27,695 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,695 - INFO - number of orbitals:  54
+2024-12-03 14:29:27,695 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 14:29:27,695 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:29:27,695 - INFO - moving on ...
+2024-12-03 14:29:27,696 - INFO - task UUID: 1c7f5399-8982-4daf-81a5-7cef4e4588cc...
+2024-12-03 14:29:27,697 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,697 - INFO - number of orbitals:  88
+2024-12-03 14:29:27,697 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 14:29:27,697 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:29:27,698 - INFO - moving on ...
+2024-12-03 14:29:27,698 - INFO - parsing ../problem_instances/problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
+2024-12-03 14:29:27,698 - INFO - problem_instance UUID: 8a3787cc-d3d0-42a8-d9a9-7de2aed45208
+2024-12-03 14:29:27,699 - INFO - problem_instance short name: mo_n2_pincer
+2024-12-03 14:29:27,699 - INFO - contains 16 associated tasks (Hamiltonians).
+2024-12-03 14:29:27,699 - INFO - task UUID: aaae8d93-cb88-41ee-8f11-c70cc9b0d7fb...
+2024-12-03 14:29:27,699 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:29:27,700 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:29:27,700 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:29:27,701 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,702 - INFO - number of orbitals:  55
+2024-12-03 14:29:27,702 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 14:29:27,702 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:29:27,702 - INFO - moving on ...
+2024-12-03 14:29:27,703 - INFO - task UUID: 5547bb48-fac6-4426-91ad-c4853ce421aa...
+2024-12-03 14:29:27,703 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:29:27,703 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:29:27,703 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:29:27,704 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,705 - INFO - number of orbitals:  70
+2024-12-03 14:29:27,706 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 14:29:27,706 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:29:27,706 - INFO - moving on ...
+2024-12-03 14:29:27,706 - INFO - task UUID: db75bf65-181b-40c2-b978-26453437c2b0...
+2024-12-03 14:29:27,706 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:29:27,706 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:29:27,707 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:29:27,708 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,709 - INFO - number of orbitals:  55
+2024-12-03 14:29:27,709 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 14:29:27,709 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:29:27,709 - INFO - moving on ...
+2024-12-03 14:29:27,709 - INFO - task UUID: ab482d50-9a85-48d9-aa17-83dcbb38614b...
+2024-12-03 14:29:27,709 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:29:27,710 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:29:27,710 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:29:27,711 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,712 - INFO - number of orbitals:  69
+2024-12-03 14:29:27,712 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 14:29:27,712 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:29:27,712 - INFO - moving on ...
+2024-12-03 14:29:27,713 - INFO - task UUID: b628f4be-582f-4f23-96eb-c8b9e0005e4a...
+2024-12-03 14:29:27,713 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:29:27,713 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:29:27,713 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:29:27,714 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,715 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:29:27,715 - INFO - number of supporting files: 1
+2024-12-03 14:29:27,715 - INFO - supporting data file UUID: 3527a125-6e74-4df9-a9ac-ebba7d8b84ff.
+2024-12-03 14:29:27,716 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz.
+2024-12-03 14:29:27,716 - INFO - assuming fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz is an FCIDUMP file.
+2024-12-03 14:29:27,723 - INFO - number of entries in Hamiltonian_features.csv:  105
+2024-12-03 14:29:27,723 - INFO - instance_data_object_uuid 3527a125-6e74-4df9-a9ac-ebba7d8b84ff is already in the feature database.  Skipping it!
+2024-12-03 14:29:27,723 - INFO - task UUID: c436c481-00d1-49ec-8d0e-0a5e83a8df19...
+2024-12-03 14:29:27,724 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:29:27,724 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:29:27,724 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:29:27,725 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,726 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:29:27,726 - INFO - number of supporting files: 1
+2024-12-03 14:29:27,727 - INFO - supporting data file UUID: 7fc6d81a-8e1c-436f-ade2-93aed1dfee42.
+2024-12-03 14:29:27,727 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz.
+2024-12-03 14:29:27,727 - INFO - assuming fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz is an FCIDUMP file.
+2024-12-03 14:29:27,734 - INFO - number of entries in Hamiltonian_features.csv:  105
+2024-12-03 14:29:27,734 - INFO - instance_data_object_uuid 7fc6d81a-8e1c-436f-ade2-93aed1dfee42 is already in the feature database.  Skipping it!
+2024-12-03 14:29:27,734 - INFO - task UUID: 349e9cbe-d675-411f-b6b8-be846c27902c...
+2024-12-03 14:29:27,735 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:29:27,735 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:29:27,735 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:29:27,736 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,737 - INFO - number of orbitals:  55
+2024-12-03 14:29:27,737 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 14:29:27,738 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:29:27,738 - INFO - moving on ...
+2024-12-03 14:29:27,738 - INFO - task UUID: 3eccbccf-e84a-44b9-b775-cef772cd84f0...
+2024-12-03 14:29:27,738 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:29:27,738 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:29:27,738 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:29:27,740 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,740 - INFO - number of orbitals:  69
+2024-12-03 14:29:27,741 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 14:29:27,741 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:29:27,741 - INFO - moving on ...
+2024-12-03 14:29:27,741 - INFO - task UUID: 4c240146-6b8b-4fa5-88e4-41cbd39c8ac3...
+2024-12-03 14:29:27,741 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:29:27,741 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:29:27,742 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:29:27,743 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,744 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:29:27,744 - INFO - number of supporting files: 1
+2024-12-03 14:29:27,744 - INFO - supporting data file UUID: b96f67e6-fafe-4ccd-ac6f-67afb52f3835.
+2024-12-03 14:29:27,744 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz.
+2024-12-03 14:29:27,745 - INFO - assuming fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz is an FCIDUMP file.
+2024-12-03 14:29:27,751 - INFO - number of entries in Hamiltonian_features.csv:  105
+2024-12-03 14:29:27,752 - INFO - instance_data_object_uuid b96f67e6-fafe-4ccd-ac6f-67afb52f3835 is already in the feature database.  Skipping it!
+2024-12-03 14:29:27,752 - INFO - task UUID: c582e543-075c-4fa1-b189-5e7455286d82...
+2024-12-03 14:29:27,752 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:29:27,752 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:29:27,752 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:29:27,753 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,754 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:29:27,754 - INFO - number of supporting files: 1
+2024-12-03 14:29:27,755 - INFO - supporting data file UUID: 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.
+2024-12-03 14:29:27,755 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz.
+2024-12-03 14:29:27,755 - INFO - assuming fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz is an FCIDUMP file.
+2024-12-03 14:29:27,761 - INFO - number of entries in Hamiltonian_features.csv:  105
+2024-12-03 14:29:27,762 - INFO - instance_data_object_uuid 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4 is already in the feature database.  Skipping it!
+2024-12-03 14:29:27,762 - INFO - task UUID: 3fa3940d-8a68-44ae-9223-7346404651e6...
+2024-12-03 14:29:27,762 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:29:27,763 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:29:27,763 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:29:27,764 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,765 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:29:27,765 - INFO - number of supporting files: 1
+2024-12-03 14:29:27,765 - INFO - supporting data file UUID: bed1771c-394c-44e6-93e3-ca41732326d2.
+2024-12-03 14:29:27,765 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz.
+2024-12-03 14:29:27,765 - INFO - assuming fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz is an FCIDUMP file.
+2024-12-03 14:29:27,772 - INFO - number of entries in Hamiltonian_features.csv:  105
+2024-12-03 14:29:27,772 - INFO - instance_data_object_uuid bed1771c-394c-44e6-93e3-ca41732326d2 is already in the feature database.  Skipping it!
+2024-12-03 14:29:27,772 - INFO - task UUID: eadd62e9-ee3d-4193-94de-7735a529edce...
+2024-12-03 14:29:27,772 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:29:27,773 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:29:27,773 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:29:27,774 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,775 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:29:27,775 - INFO - number of supporting files: 1
+2024-12-03 14:29:27,775 - INFO - supporting data file UUID: 98016425-092d-41a4-b397-9b4b237c582a.
+2024-12-03 14:29:27,775 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz.
+2024-12-03 14:29:27,775 - INFO - assuming fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz is an FCIDUMP file.
+2024-12-03 14:29:27,782 - INFO - number of entries in Hamiltonian_features.csv:  105
+2024-12-03 14:29:27,782 - INFO - instance_data_object_uuid 98016425-092d-41a4-b397-9b4b237c582a is already in the feature database.  Skipping it!
+2024-12-03 14:29:27,782 - INFO - task UUID: b900c4a3-fe87-4df7-96b7-2767ccdc1d56...
+2024-12-03 14:29:27,783 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:29:27,783 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:29:27,783 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:29:27,784 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,785 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:29:27,785 - INFO - number of supporting files: 1
+2024-12-03 14:29:27,785 - INFO - supporting data file UUID: e03635b0-a537-4a58-9f3e-c7114715e47d.
+2024-12-03 14:29:27,785 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz.
+2024-12-03 14:29:27,786 - INFO - assuming fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz is an FCIDUMP file.
+2024-12-03 14:29:27,792 - INFO - number of entries in Hamiltonian_features.csv:  105
+2024-12-03 14:29:27,792 - INFO - instance_data_object_uuid e03635b0-a537-4a58-9f3e-c7114715e47d is already in the feature database.  Skipping it!
+2024-12-03 14:29:27,793 - INFO - task UUID: 7fc4c1d7-3469-40a3-9cd8-4354b6acf01d...
+2024-12-03 14:29:27,793 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:29:27,793 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:29:27,793 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:29:27,794 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,795 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:29:27,795 - INFO - number of supporting files: 1
+2024-12-03 14:29:27,795 - INFO - supporting data file UUID: f7797f63-30ab-40e0-8ca6-042c9aa932b4.
+2024-12-03 14:29:27,796 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz.
+2024-12-03 14:29:27,796 - INFO - assuming fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz is an FCIDUMP file.
+2024-12-03 14:29:27,802 - INFO - number of entries in Hamiltonian_features.csv:  105
+2024-12-03 14:29:27,803 - INFO - instance_data_object_uuid f7797f63-30ab-40e0-8ca6-042c9aa932b4 is already in the feature database.  Skipping it!
+2024-12-03 14:29:27,803 - INFO - task UUID: 09b81c3d-aee1-4bc3-98ce-a72da477b108...
+2024-12-03 14:29:27,803 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:29:27,803 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:29:27,803 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:29:27,804 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,805 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:29:27,805 - INFO - number of supporting files: 1
+2024-12-03 14:29:27,805 - INFO - supporting data file UUID: e701d53e-63fe-47f1-b727-39457c9207e6.
+2024-12-03 14:29:27,806 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz.
+2024-12-03 14:29:27,806 - INFO - assuming fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz is an FCIDUMP file.
+2024-12-03 14:29:27,813 - INFO - number of entries in Hamiltonian_features.csv:  105
+2024-12-03 14:29:27,813 - INFO - instance_data_object_uuid e701d53e-63fe-47f1-b727-39457c9207e6 is already in the feature database.  Skipping it!
+2024-12-03 14:29:27,813 - INFO - task UUID: 87d59f7c-e397-42dc-aa6e-00200d8697aa...
+2024-12-03 14:29:27,813 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:29:27,814 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:29:27,814 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:29:27,815 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,816 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:29:27,816 - INFO - number of supporting files: 1
+2024-12-03 14:29:27,816 - INFO - supporting data file UUID: 21abd0b3-b2cb-4a8a-812e-a8706542f429.
+2024-12-03 14:29:27,816 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz.
+2024-12-03 14:29:27,817 - INFO - assuming fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz is an FCIDUMP file.
+2024-12-03 14:29:27,823 - INFO - number of entries in Hamiltonian_features.csv:  105
+2024-12-03 14:29:27,824 - INFO - instance_data_object_uuid 21abd0b3-b2cb-4a8a-812e-a8706542f429 is already in the feature database.  Skipping it!
+2024-12-03 14:29:27,824 - INFO - parsing ../problem_instances/problem_instance.cr_dimer.8ed1a800-a4c6-4bff-a6de-cb220554c42f.json
+2024-12-03 14:29:27,824 - INFO - problem_instance UUID: 8ed1a800-a4c6-4bff-a6de-cb220554c42f
+2024-12-03 14:29:27,825 - INFO - problem_instance short name: cr_dimer
+2024-12-03 14:29:27,825 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-03 14:29:27,825 - INFO - task UUID: 9030e9c9-0323-413c-a98e-aba16b180ba7...
+2024-12-03 14:29:27,825 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:29:27,825 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:29:27,825 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:29:27,827 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,827 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:29:27,828 - INFO - number of supporting files: 1
+2024-12-03 14:29:27,828 - INFO - supporting data file UUID: 3092dd74-660d-4c7a-9d43-16d1436e084b.
+2024-12-03 14:29:27,828 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz.
+2024-12-03 14:29:27,828 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz is an FCIDUMP file.
+2024-12-03 14:29:27,835 - INFO - number of entries in Hamiltonian_features.csv:  105
+2024-12-03 14:29:27,835 - INFO - instance_data_object_uuid 3092dd74-660d-4c7a-9d43-16d1436e084b is already in the feature database.  Skipping it!
+2024-12-03 14:29:27,835 - INFO - task UUID: c7c653b0-4440-4a36-a66b-8b81a9a351c7...
+2024-12-03 14:29:27,835 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:29:27,836 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:29:27,836 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:29:27,837 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,838 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:29:27,838 - INFO - number of supporting files: 1
+2024-12-03 14:29:27,838 - INFO - supporting data file UUID: 96843098-e69d-4d1f-8a88-5b24826f7390.
+2024-12-03 14:29:27,838 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz.
+2024-12-03 14:29:27,838 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz is an FCIDUMP file.
+2024-12-03 14:29:27,846 - INFO - number of entries in Hamiltonian_features.csv:  105
+2024-12-03 14:29:27,846 - INFO - instance_data_object_uuid 96843098-e69d-4d1f-8a88-5b24826f7390 is already in the feature database.  Skipping it!
+2024-12-03 14:29:27,847 - INFO - task UUID: 82f35801-6276-4090-a9aa-b821d94708d4...
+2024-12-03 14:29:27,847 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:29:27,847 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:29:27,848 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:29:27,849 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,850 - INFO - number of orbitals:  68
+2024-12-03 14:29:27,850 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 14:29:27,850 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:29:27,850 - INFO - moving on ...
+2024-12-03 14:29:27,850 - INFO - task UUID: 362386c9-f0c2-483e-a64d-52208ab9bbc1...
+2024-12-03 14:29:27,850 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:29:27,851 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:29:27,851 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:29:27,852 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,853 - INFO - number of orbitals:  76
+2024-12-03 14:29:27,853 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 14:29:27,853 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:29:27,853 - INFO - moving on ...
+2024-12-03 14:29:27,853 - INFO - task UUID: 61ad4cfe-b057-4dd8-bd06-ed56347745c1...
+2024-12-03 14:29:27,854 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:29:27,854 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:29:27,854 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:29:27,855 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,856 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:29:27,856 - INFO - number of supporting files: 1
+2024-12-03 14:29:27,857 - INFO - supporting data file UUID: cdf017c4-7c30-4274-9567-f5e55a6ba857.
+2024-12-03 14:29:27,857 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz.
+2024-12-03 14:29:27,857 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz is an FCIDUMP file.
+2024-12-03 14:29:27,864 - INFO - number of entries in Hamiltonian_features.csv:  105
+2024-12-03 14:29:27,864 - INFO - instance_data_object_uuid cdf017c4-7c30-4274-9567-f5e55a6ba857 is already in the feature database.  Skipping it!
+2024-12-03 14:29:27,864 - INFO - task UUID: fc25a232-d249-4e1c-a9ec-360cab33f779...
+2024-12-03 14:29:27,864 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:29:27,865 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:29:27,865 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:29:27,866 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,867 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:29:27,867 - INFO - number of supporting files: 1
+2024-12-03 14:29:27,867 - INFO - supporting data file UUID: d9341cde-90e8-4d1e-beb2-4e40246d31ce.
+2024-12-03 14:29:27,867 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz.
+2024-12-03 14:29:27,868 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz is an FCIDUMP file.
+2024-12-03 14:29:27,874 - INFO - number of entries in Hamiltonian_features.csv:  105
+2024-12-03 14:29:27,875 - INFO - instance_data_object_uuid d9341cde-90e8-4d1e-beb2-4e40246d31ce is already in the feature database.  Skipping it!
+2024-12-03 14:29:27,875 - INFO - task UUID: b99ec02f-b46a-43fe-8a87-1b3286e072d8...
+2024-12-03 14:29:27,875 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:29:27,876 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:29:27,876 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:29:27,877 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,878 - INFO - number of orbitals:  68
+2024-12-03 14:29:27,878 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 14:29:27,878 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:29:27,878 - INFO - moving on ...
+2024-12-03 14:29:27,878 - INFO - task UUID: 8874bf11-f594-41df-b8a0-d2a7441904a1...
+2024-12-03 14:29:27,879 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:29:27,879 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:29:27,879 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:29:27,880 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,881 - INFO - number of orbitals:  76
+2024-12-03 14:29:27,881 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 14:29:27,882 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:29:27,882 - INFO - moving on ...
+2024-12-03 14:29:27,882 - INFO - task UUID: 202e6184-1e7d-4c02-a82a-f588b6abf809...
+2024-12-03 14:29:27,882 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:29:27,882 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:29:27,882 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:29:27,884 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,885 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:29:27,885 - INFO - number of supporting files: 1
+2024-12-03 14:29:27,885 - INFO - supporting data file UUID: 67acc90d-1a9e-49a7-98a1-8ca643dca272.
+2024-12-03 14:29:27,885 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz.
+2024-12-03 14:29:27,885 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz is an FCIDUMP file.
+2024-12-03 14:29:27,892 - INFO - number of entries in Hamiltonian_features.csv:  105
+2024-12-03 14:29:27,892 - INFO - instance_data_object_uuid 67acc90d-1a9e-49a7-98a1-8ca643dca272 is already in the feature database.  Skipping it!
+2024-12-03 14:29:27,893 - INFO - task UUID: 7c8f0a36-cda5-4b33-bb46-4e58a15b37a1...
+2024-12-03 14:29:27,893 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:29:27,893 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:29:27,893 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:29:27,894 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,895 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:29:27,895 - INFO - number of supporting files: 1
+2024-12-03 14:29:27,895 - INFO - supporting data file UUID: 01d526fb-276e-4369-85d4-66a553a1d02e.
+2024-12-03 14:29:27,896 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz.
+2024-12-03 14:29:27,896 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz is an FCIDUMP file.
+2024-12-03 14:29:27,903 - INFO - number of entries in Hamiltonian_features.csv:  105
+2024-12-03 14:29:27,903 - INFO - instance_data_object_uuid 01d526fb-276e-4369-85d4-66a553a1d02e is already in the feature database.  Skipping it!
+2024-12-03 14:29:27,903 - INFO - task UUID: cbab5937-5e2f-4f3f-819e-ede8b66d7238...
+2024-12-03 14:29:27,904 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:29:27,904 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:29:27,904 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:29:27,905 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,906 - INFO - number of orbitals:  68
+2024-12-03 14:29:27,906 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 14:29:27,907 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:29:27,907 - INFO - moving on ...
+2024-12-03 14:29:27,907 - INFO - task UUID: c28e09e1-5983-42f7-9ecb-b271438ebcc8...
+2024-12-03 14:29:27,907 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:29:27,908 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:29:27,908 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:29:27,910 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,911 - INFO - number of orbitals:  76
+2024-12-03 14:29:27,911 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 14:29:27,911 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:29:27,912 - INFO - moving on ...
+2024-12-03 14:29:27,912 - INFO - parsing ../problem_instances/problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json
+2024-12-03 14:29:27,912 - INFO - problem_instance UUID: 0c1dfb55-f021-409a-80b1-79c8c2908095
+2024-12-03 14:29:27,912 - INFO - problem_instance short name: si2_h6_0
+2024-12-03 14:29:27,912 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 14:29:27,913 - INFO - task UUID: 109f95c5-8561-458c-8f41-72be596b87e6...
+2024-12-03 14:29:27,914 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,914 - INFO - number of orbitals:  66
+2024-12-03 14:29:27,914 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 14:29:27,915 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:29:27,915 - INFO - moving on ...
+2024-12-03 14:29:27,915 - INFO - parsing ../problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-03 14:29:27,915 - INFO - problem_instance UUID: 7437abf0-1394-47ce-9218-d181f1732112
+2024-12-03 14:29:27,915 - INFO - problem_instance short name: ScO_0
+2024-12-03 14:29:27,915 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 14:29:27,916 - INFO - task UUID: 9fa4fc3a-b0b9-4eaa-99ee-0469ae5a511d...
+2024-12-03 14:29:27,917 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,917 - INFO - number of orbitals:  76
+2024-12-03 14:29:27,917 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 14:29:27,917 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:29:27,918 - INFO - moving on ...
+2024-12-03 14:29:27,918 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
+2024-12-03 14:29:27,918 - INFO - problem_instance UUID: 8db449b1-265b-4a66-b965-a2b4833a88d1
+2024-12-03 14:29:27,918 - INFO - problem_instance short name: planted_solution_0009
+2024-12-03 14:29:27,918 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 14:29:27,918 - INFO - task UUID: 8f373cb0-952d-48c6-a871-8a10e52e7c19...
+2024-12-03 14:29:27,920 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,920 - INFO - number of orbitals:  69
+2024-12-03 14:29:27,920 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 14:29:27,920 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:29:27,920 - INFO - moving on ...
+2024-12-03 14:29:27,921 - INFO - parsing ../problem_instances/problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json
+2024-12-03 14:29:27,921 - INFO - problem_instance UUID: cc7044d7-28e0-4fe2-bd6b-c9c758da4776
+2024-12-03 14:29:27,921 - INFO - problem_instance short name: h2_o2_0
+2024-12-03 14:29:27,921 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 14:29:27,921 - INFO - task UUID: 85743547-31ba-48ff-b854-220e4b9b620f...
+2024-12-03 14:29:27,923 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,923 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:29:27,923 - INFO - number of supporting files: 2
+2024-12-03 14:29:27,923 - INFO - supporting data file UUID: 459b2739-8810-4cd9-82c4-4285c36a0193.
+2024-12-03 14:29:27,923 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz.
+2024-12-03 14:29:27,924 - INFO - assuming fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz is an FCIDUMP file.
+2024-12-03 14:29:27,930 - INFO - number of entries in Hamiltonian_features.csv:  105
+2024-12-03 14:29:27,931 - INFO - instance_data_object_uuid 459b2739-8810-4cd9-82c4-4285c36a0193 is already in the feature database.  Skipping it!
+2024-12-03 14:29:27,931 - INFO - supporting data file UUID: ba9db214-256b-4302-9fc3-53c07a2a38f7.
+2024-12-03 14:29:27,931 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk.
+2024-12-03 14:29:27,931 - INFO - assuming h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 14:29:27,931 - INFO - task UUID: ae328238-7f54-43e2-bf9a-01c60563e578...
+2024-12-03 14:29:27,932 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,933 - INFO - number of orbitals:  88
+2024-12-03 14:29:27,933 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 14:29:27,933 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:29:27,933 - INFO - moving on ...
+2024-12-03 14:29:27,933 - INFO - parsing ../problem_instances/problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json
+2024-12-03 14:29:27,934 - INFO - problem_instance UUID: 25fd617b-8e7f-4422-9e97-cc3f6b0d3876
+2024-12-03 14:29:27,934 - INFO - problem_instance short name: h2_c_o_0
+2024-12-03 14:29:27,934 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 14:29:27,934 - INFO - task UUID: d58cb72b-e144-4164-aec0-309aaef6394c...
+2024-12-03 14:29:27,935 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,936 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:29:27,936 - INFO - number of supporting files: 2
+2024-12-03 14:29:27,936 - INFO - supporting data file UUID: d3d8851e-f3df-490c-975a-467933bd9fa1.
+2024-12-03 14:29:27,936 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz.
+2024-12-03 14:29:27,936 - INFO - assuming fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz is an FCIDUMP file.
+2024-12-03 14:29:27,943 - INFO - number of entries in Hamiltonian_features.csv:  105
+2024-12-03 14:29:27,943 - INFO - instance_data_object_uuid d3d8851e-f3df-490c-975a-467933bd9fa1 is already in the feature database.  Skipping it!
+2024-12-03 14:29:27,943 - INFO - supporting data file UUID: 25a78420-0b29-4de5-acdc-104aa0f0b9fb.
+2024-12-03 14:29:27,944 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk.
+2024-12-03 14:29:27,944 - INFO - assuming h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 14:29:27,944 - INFO - task UUID: ed09e1bf-40f3-4bf0-b9c7-7bb1990c5cae...
+2024-12-03 14:29:27,945 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,945 - INFO - number of orbitals:  88
+2024-12-03 14:29:27,946 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 14:29:27,946 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:29:27,946 - INFO - moving on ...
+2024-12-03 14:29:27,946 - INFO - parsing ../problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json
+2024-12-03 14:29:27,946 - INFO - problem_instance UUID: 19cada59-64cc-466c-8809-782a4f574dcc
+2024-12-03 14:29:27,947 - INFO - problem_instance short name: be_0
+2024-12-03 14:29:27,947 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 14:29:27,947 - INFO - task UUID: 3fb92ecd-bcbc-43dd-9f29-aa56ea646b75...
+2024-12-03 14:29:27,948 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,948 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:29:27,948 - INFO - number of supporting files: 2
+2024-12-03 14:29:27,949 - INFO - supporting data file UUID: cc2b3628-dc13-4a95-8765-37211a995068.
+2024-12-03 14:29:27,949 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz.
+2024-12-03 14:29:27,949 - INFO - assuming fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz is an FCIDUMP file.
+2024-12-03 14:29:27,955 - INFO - number of entries in Hamiltonian_features.csv:  105
+2024-12-03 14:29:27,955 - INFO - instance_data_object_uuid cc2b3628-dc13-4a95-8765-37211a995068 is already in the feature database.  Skipping it!
+2024-12-03 14:29:27,956 - INFO - supporting data file UUID: 79b642b0-4c36-4be3-813f-815ff5d4b99b.
+2024-12-03 14:29:27,956 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk.
+2024-12-03 14:29:27,956 - INFO - assuming be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 14:29:27,956 - INFO - task UUID: afdc2f74-eb52-41ae-b72a-30e5a4c07013...
+2024-12-03 14:29:27,957 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,957 - INFO - number of orbitals:  55
+2024-12-03 14:29:27,958 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 14:29:27,958 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:29:27,958 - INFO - moving on ...
+2024-12-03 14:29:27,958 - INFO - task UUID: 543e2ed4-a12d-495b-a246-1e4d905ad4a3...
+2024-12-03 14:29:27,959 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,960 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:29:27,960 - INFO - number of supporting files: 2
+2024-12-03 14:29:27,960 - INFO - supporting data file UUID: fdc83bd0-c9bd-47da-abee-99b743b36494.
+2024-12-03 14:29:27,960 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz.
+2024-12-03 14:29:27,960 - INFO - assuming fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz is an FCIDUMP file.
+2024-12-03 14:29:27,967 - INFO - number of entries in Hamiltonian_features.csv:  105
+2024-12-03 14:29:27,967 - INFO - instance_data_object_uuid fdc83bd0-c9bd-47da-abee-99b743b36494 is already in the feature database.  Skipping it!
+2024-12-03 14:29:27,967 - INFO - supporting data file UUID: fedfefb8-56ab-4bf5-8607-fe3950fd5962.
+2024-12-03 14:29:27,967 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk.
+2024-12-03 14:29:27,967 - INFO - assuming be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 14:29:27,968 - INFO - parsing ../problem_instances/problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json
+2024-12-03 14:29:27,968 - INFO - problem_instance UUID: 127cfea5-8a7d-45a0-9012-949816a0b8d9
+2024-12-03 14:29:27,968 - INFO - problem_instance short name: n_h3_0
+2024-12-03 14:29:27,968 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 14:29:27,968 - INFO - task UUID: 77c3a92c-066c-4043-a4a1-5e8324014d0b...
+2024-12-03 14:29:27,969 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,970 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:29:27,970 - INFO - number of supporting files: 2
+2024-12-03 14:29:27,970 - INFO - supporting data file UUID: 9820e181-088a-4b00-8a14-8cafb952ccdd.
+2024-12-03 14:29:27,970 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz.
+2024-12-03 14:29:27,970 - INFO - assuming fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz is an FCIDUMP file.
+2024-12-03 14:29:27,977 - INFO - number of entries in Hamiltonian_features.csv:  105
+2024-12-03 14:29:27,978 - INFO - instance_data_object_uuid 9820e181-088a-4b00-8a14-8cafb952ccdd is already in the feature database.  Skipping it!
+2024-12-03 14:29:27,978 - INFO - supporting data file UUID: e3cda046-ae0d-47d9-b012-7f1e5f632f71.
+2024-12-03 14:29:27,978 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk.
+2024-12-03 14:29:27,978 - INFO - assuming n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 14:29:27,978 - INFO - task UUID: 1094e868-f84e-403b-9b54-50802b1cdb60...
+2024-12-03 14:29:27,980 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,980 - INFO - number of orbitals:  72
+2024-12-03 14:29:27,980 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 14:29:27,980 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:29:27,981 - INFO - moving on ...
+2024-12-03 14:29:27,981 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
+2024-12-03 14:29:27,981 - INFO - problem_instance UUID: 7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13
+2024-12-03 14:29:27,981 - INFO - problem_instance short name: planted_solution_0005
+2024-12-03 14:29:27,981 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 14:29:27,981 - INFO - task UUID: a41a284c-7baa-438e-9323-532091c7a78f...
+2024-12-03 14:29:27,983 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,983 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:29:27,983 - INFO - number of supporting files: 1
+2024-12-03 14:29:27,983 - INFO - supporting data file UUID: 0ddeaaab-a6ef-436b-8189-290afa6408ea.
+2024-12-03 14:29:27,984 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz.
+2024-12-03 14:29:27,984 - INFO - assuming fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz is an FCIDUMP file.
+2024-12-03 14:29:27,991 - INFO - number of entries in Hamiltonian_features.csv:  105
+2024-12-03 14:29:27,991 - INFO - instance_data_object_uuid 0ddeaaab-a6ef-436b-8189-290afa6408ea is already in the feature database.  Skipping it!
+2024-12-03 14:29:27,991 - INFO - parsing ../problem_instances/problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json
+2024-12-03 14:29:27,992 - INFO - problem_instance UUID: 1d0b8322-24b3-407a-8246-07444bb020be
+2024-12-03 14:29:27,992 - INFO - problem_instance short name: s_o2_0
+2024-12-03 14:29:27,992 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 14:29:27,992 - INFO - task UUID: c7cd47fa-1bbd-4859-a0c8-3fd5c287c6db...
+2024-12-03 14:29:27,993 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:29:27,994 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:29:27,994 - INFO - number of supporting files: 2
+2024-12-03 14:29:27,994 - INFO - supporting data file UUID: 42f8e26e-4707-41e4-8b0a-c099a8a4145c.
+2024-12-03 14:29:27,994 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.s_o2_cc-pVDZ.42f8e26e-4707-41e4-8b0a-c099a8a4145c.gz.
+2024-12-03 14:29:27,995 - INFO - assuming fcidump.s_o2_cc-pVDZ.42f8e26e-4707-41e4-8b0a-c099a8a4145c.gz is an FCIDUMP file.
+2024-12-03 14:29:28,001 - INFO - number of entries in Hamiltonian_features.csv:  105
+2024-12-03 14:29:28,002 - INFO - did NOT find instance_data_object_uuid 42f8e26e-4707-41e4-8b0a-c099a8a4145c in database.
+2024-12-03 14:29:28,002 - INFO - Processing instance_data_object_uuid 42f8e26e-4707-41e4-8b0a-c099a8a4145c ...
+2024-12-03 14:29:28,002 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.s_o2_cc-pVDZ.42f8e26e-4707-41e4-8b0a-c099a8a4145c.gz...
+2024-12-03 14:29:28,048 - INFO - Connected (version 2.0, client 0)
+2024-12-03 14:29:28,613 - INFO - Authentication (publickey) successful!
+2024-12-03 14:29:28,641 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 14:29:29,090 - INFO - [chan 0] sftp session closed.
+2024-12-03 14:29:29,091 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 14:29:29,091 - INFO - decompressing file fcidump.s_o2_cc-pVDZ.42f8e26e-4707-41e4-8b0a-c099a8a4145c.gz...
+2024-12-03 14:29:29,319 - INFO - this script has been running for 4.46 hours.
+2024-12-03 14:29:29,319 - INFO - ===============================================
+2024-12-03 14:29:29,319 - INFO - calculating Hamiltonian features...
+2024-12-03 14:29:29,320 - INFO - reading data from fcidump.s_o2_cc-pVDZ.42f8e26e-4707-41e4-8b0a-c099a8a4145c
+2024-12-03 14:29:31,220 - INFO - finished reading FCIDUMP data.
+2024-12-03 14:29:31,220 - INFO - data['NORB']: 46
+2024-12-03 14:29:31,220 - INFO - len(data['H1']): 46
+2024-12-03 14:29:31,220 - INFO - ao2mo.restore...
+2024-12-03 14:29:31,226 - INFO - done.
+2024-12-03 14:29:31,227 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 14:29:31,227 - INFO - done.
+2024-12-03 14:29:31,227 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 14:40:41,365 - INFO - done.
+2024-12-03 14:40:41,366 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 14:41:04,941 - INFO - done.
+2024-12-03 14:41:04,941 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 14:41:07,260 - INFO - done.
+2024-12-03 14:41:07,261 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 14:41:07,978 - INFO - done.
+2024-12-03 14:41:07,979 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 14:41:07,980 - INFO - done.
+2024-12-03 14:41:07,981 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 14:41:07,981 - INFO - done.
+2024-12-03 14:41:08,299 - INFO - Hamiltonian features calculation run time (seconds): 698.979481
+2024-12-03 14:41:08,300 - INFO - wrote df_eigs to file: df_eigs.42f8e26e-4707-41e4-8b0a-c099a8a4145c.bin
+2024-12-03 14:41:08,301 - INFO - deleting file fcidump.s_o2_cc-pVDZ.42f8e26e-4707-41e4-8b0a-c099a8a4145c.
+2024-12-03 14:41:08,307 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 14:41:08,312 - INFO - this script has been running for 4.65 hours.
+2024-12-03 14:41:08,312 - INFO - supporting data file UUID: 8fff4715-cce7-4f70-8fda-582dc3ce714f.
+2024-12-03 14:41:08,313 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/s_o2_cc-pVDZ.8fff4715-cce7-4f70-8fda-582dc3ce714f.chk.
+2024-12-03 14:41:08,313 - INFO - assuming s_o2_cc-pVDZ.8fff4715-cce7-4f70-8fda-582dc3ce714f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 14:41:08,313 - INFO - task UUID: 84243fc5-4284-4393-bb1d-b73bf600eb26...
+2024-12-03 14:41:08,315 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:41:08,316 - INFO - number of orbitals:  94
+2024-12-03 14:41:08,316 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 14:41:08,316 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 14:41:08,317 - INFO - moving on ...
+2024-12-03 14:41:08,317 - INFO - parsing ../problem_instances/problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
+2024-12-03 14:41:08,318 - INFO - problem_instance UUID: 664ec8e4-09d5-41cc-6266-ddb26219366f
+2024-12-03 14:41:08,318 - INFO - problem_instance short name: mo_n2
+2024-12-03 14:41:08,318 - INFO - contains 4 associated tasks (Hamiltonians).
+2024-12-03 14:41:08,319 - INFO - task UUID: 00ba4917-d66a-4335-819f-43390dfc9929...
+2024-12-03 14:41:08,319 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:41:08,320 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:41:08,320 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:41:08,321 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:41:08,323 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:41:08,323 - INFO - number of supporting files: 1
+2024-12-03 14:41:08,323 - INFO - supporting data file UUID: 23aa47ca-9afe-4086-bd97-75de310e033e.
+2024-12-03 14:41:08,324 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz.
+2024-12-03 14:41:08,324 - INFO - assuming fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz is an FCIDUMP file.
+2024-12-03 14:41:08,331 - INFO - number of entries in Hamiltonian_features.csv:  106
+2024-12-03 14:41:08,332 - INFO - instance_data_object_uuid 23aa47ca-9afe-4086-bd97-75de310e033e is already in the feature database.  Skipping it!
+2024-12-03 14:41:08,333 - INFO - task UUID: b9cc699a-80f8-4280-9731-23dee4d5a6a5...
+2024-12-03 14:41:08,333 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 14:41:08,333 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 14:41:08,334 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 14:41:08,335 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 14:41:08,336 - INFO - attempting to process the Hamiltonian...
+2024-12-03 14:41:08,337 - INFO - number of supporting files: 1
+2024-12-03 14:41:08,337 - INFO - supporting data file UUID: e10bd99a-435c-41cd-84f1-41bd67890fc7.
+2024-12-03 14:41:08,338 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.gz.
+2024-12-03 14:41:08,338 - INFO - assuming fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.gz is an FCIDUMP file.
+2024-12-03 14:41:08,345 - INFO - number of entries in Hamiltonian_features.csv:  106
+2024-12-03 14:41:08,346 - INFO - did NOT find instance_data_object_uuid e10bd99a-435c-41cd-84f1-41bd67890fc7 in database.
+2024-12-03 14:41:08,346 - INFO - Processing instance_data_object_uuid e10bd99a-435c-41cd-84f1-41bd67890fc7 ...
+2024-12-03 14:41:08,347 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.gz...
+2024-12-03 14:41:08,394 - INFO - Connected (version 2.0, client 0)
+2024-12-03 14:41:08,924 - INFO - Authentication (publickey) successful!
+2024-12-03 14:41:08,944 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 14:41:09,303 - INFO - [chan 0] sftp session closed.
+2024-12-03 14:41:09,304 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 14:41:09,304 - INFO - decompressing file fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.gz...
+2024-12-03 14:41:09,525 - INFO - this script has been running for 4.65 hours.
+2024-12-03 14:41:09,525 - INFO - ===============================================
+2024-12-03 14:41:09,526 - INFO - calculating Hamiltonian features...
+2024-12-03 14:41:09,526 - INFO - reading data from fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7
+2024-12-03 14:41:10,901 - INFO - finished reading FCIDUMP data.
+2024-12-03 14:41:10,902 - INFO - data['NORB']: 46
+2024-12-03 14:41:10,902 - INFO - len(data['H1']): 46
+2024-12-03 14:41:10,902 - INFO - ao2mo.restore...
+2024-12-03 14:41:10,909 - INFO - done.
+2024-12-03 14:41:10,909 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 14:41:10,909 - INFO - done.
+2024-12-03 14:41:10,909 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 14:59:59,316 - INFO - done.
+2024-12-03 14:59:59,317 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 15:01:34,879 - INFO - done.
+2024-12-03 15:01:34,879 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 15:01:44,556 - INFO - done.
+2024-12-03 15:01:44,556 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 15:01:45,383 - INFO - done.
+2024-12-03 15:01:45,384 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 15:01:45,385 - INFO - done.
+2024-12-03 15:01:45,386 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 15:01:45,386 - INFO - done.
+2024-12-03 15:01:46,268 - INFO - Hamiltonian features calculation run time (seconds): 1236.741664
+2024-12-03 15:01:46,270 - INFO - wrote df_eigs to file: df_eigs.e10bd99a-435c-41cd-84f1-41bd67890fc7.bin
+2024-12-03 15:01:46,270 - INFO - deleting file fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.
+2024-12-03 15:01:46,274 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 15:01:46,281 - INFO - this script has been running for 5.00 hours.
+2024-12-03 15:01:46,282 - INFO - task UUID: dfd78a05-437d-4667-88d7-7e2a3384b816...
+2024-12-03 15:01:46,282 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:01:46,283 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:01:46,283 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:01:46,285 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:01:46,286 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:01:46,287 - INFO - number of supporting files: 1
+2024-12-03 15:01:46,287 - INFO - supporting data file UUID: b71baf3c-d5f0-4f8d-aead-648ba69a058e.
+2024-12-03 15:01:46,288 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.gz.
+2024-12-03 15:01:46,288 - INFO - assuming fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.gz is an FCIDUMP file.
+2024-12-03 15:01:46,295 - INFO - number of entries in Hamiltonian_features.csv:  107
+2024-12-03 15:01:46,296 - INFO - did NOT find instance_data_object_uuid b71baf3c-d5f0-4f8d-aead-648ba69a058e in database.
+2024-12-03 15:01:46,296 - INFO - Processing instance_data_object_uuid b71baf3c-d5f0-4f8d-aead-648ba69a058e ...
+2024-12-03 15:01:46,296 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.gz...
+2024-12-03 15:01:46,338 - INFO - Connected (version 2.0, client 0)
+2024-12-03 15:01:46,922 - INFO - Authentication (publickey) successful!
+2024-12-03 15:01:46,940 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 15:01:47,486 - INFO - [chan 0] sftp session closed.
+2024-12-03 15:01:47,487 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 15:01:47,487 - INFO - decompressing file fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.gz...
+2024-12-03 15:01:47,662 - INFO - this script has been running for 5.00 hours.
+2024-12-03 15:01:47,662 - INFO - ===============================================
+2024-12-03 15:01:47,662 - INFO - calculating Hamiltonian features...
+2024-12-03 15:01:47,662 - INFO - reading data from fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e
+2024-12-03 15:01:49,037 - INFO - finished reading FCIDUMP data.
+2024-12-03 15:01:49,037 - INFO - data['NORB']: 46
+2024-12-03 15:01:49,037 - INFO - len(data['H1']): 46
+2024-12-03 15:01:49,037 - INFO - ao2mo.restore...
+2024-12-03 15:01:49,046 - INFO - done.
+2024-12-03 15:01:49,046 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 15:01:49,046 - INFO - done.
+2024-12-03 15:01:49,046 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 15:20:01,523 - INFO - done.
+2024-12-03 15:20:01,524 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 15:21:33,276 - INFO - done.
+2024-12-03 15:21:33,277 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 15:21:42,811 - INFO - done.
+2024-12-03 15:21:42,811 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 15:21:43,585 - INFO - done.
+2024-12-03 15:21:43,586 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 15:21:43,588 - INFO - done.
+2024-12-03 15:21:43,588 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 15:21:43,589 - INFO - done.
+2024-12-03 15:21:44,540 - INFO - Hamiltonian features calculation run time (seconds): 1196.877845
+2024-12-03 15:21:44,543 - INFO - wrote df_eigs to file: df_eigs.b71baf3c-d5f0-4f8d-aead-648ba69a058e.bin
+2024-12-03 15:21:44,543 - INFO - deleting file fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.
+2024-12-03 15:21:44,548 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 15:21:44,556 - INFO - this script has been running for 5.33 hours.
+2024-12-03 15:21:44,556 - INFO - task UUID: 35c1aee4-4ef3-4e18-bc2a-377cf45e8fa1...
+2024-12-03 15:21:44,557 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:21:44,557 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:21:44,558 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:21:44,560 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,561 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:21:44,562 - INFO - number of supporting files: 1
+2024-12-03 15:21:44,562 - INFO - supporting data file UUID: 77c12db8-c32e-4f88-8552-9762a0fff763.
+2024-12-03 15:21:44,563 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz.
+2024-12-03 15:21:44,563 - INFO - assuming fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz is an FCIDUMP file.
+2024-12-03 15:21:44,572 - INFO - number of entries in Hamiltonian_features.csv:  108
+2024-12-03 15:21:44,572 - INFO - instance_data_object_uuid 77c12db8-c32e-4f88-8552-9762a0fff763 is already in the feature database.  Skipping it!
+2024-12-03 15:21:44,572 - INFO - parsing ../problem_instances/problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json
+2024-12-03 15:21:44,572 - INFO - problem_instance UUID: 3301a356-21a9-472b-8021-f02f4d2c9eec
+2024-12-03 15:21:44,572 - INFO - problem_instance short name: li2_0
+2024-12-03 15:21:44,572 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 15:21:44,572 - INFO - task UUID: e7d3b8bd-ff6c-44f6-8a9e-b9b75396cee0...
+2024-12-03 15:21:44,574 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,574 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:21:44,574 - INFO - number of supporting files: 2
+2024-12-03 15:21:44,574 - INFO - supporting data file UUID: 243670ee-2d2e-4d90-abc1-16938a04a80b.
+2024-12-03 15:21:44,574 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz.
+2024-12-03 15:21:44,574 - INFO - assuming fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz is an FCIDUMP file.
+2024-12-03 15:21:44,582 - INFO - number of entries in Hamiltonian_features.csv:  108
+2024-12-03 15:21:44,582 - INFO - instance_data_object_uuid 243670ee-2d2e-4d90-abc1-16938a04a80b is already in the feature database.  Skipping it!
+2024-12-03 15:21:44,582 - INFO - supporting data file UUID: 948cb44e-e229-4be7-ba48-8ee73e042a6a.
+2024-12-03 15:21:44,582 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk.
+2024-12-03 15:21:44,582 - INFO - assuming li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 15:21:44,582 - INFO - task UUID: aaa24a30-ade6-44a6-b6aa-51bf54c31eef...
+2024-12-03 15:21:44,584 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,584 - INFO - number of orbitals:  110
+2024-12-03 15:21:44,584 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:21:44,584 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:21:44,584 - INFO - moving on ...
+2024-12-03 15:21:44,584 - INFO - task UUID: 410cd417-988a-4f7f-99ad-93dda7eacdcb...
+2024-12-03 15:21:44,585 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,585 - INFO - number of orbitals:  60
+2024-12-03 15:21:44,585 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:21:44,586 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:21:44,586 - INFO - moving on ...
+2024-12-03 15:21:44,586 - INFO - parsing ../problem_instances/problem_instance.ru_macho.b78a10f2-ce8a-43c0-69ec-4cf666d8e85c.json
+2024-12-03 15:21:44,586 - INFO - problem_instance UUID: b78a10f2-ce8a-43c0-69ec-4cf666d8e85c
+2024-12-03 15:21:44,586 - INFO - problem_instance short name: ru_macho
+2024-12-03 15:21:44,586 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-03 15:21:44,586 - INFO - task UUID: 4357d5bb-ed2b-466a-947b-e868afb81d3d...
+2024-12-03 15:21:44,586 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:21:44,586 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:21:44,586 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:21:44,587 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,588 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:21:44,588 - INFO - number of supporting files: 1
+2024-12-03 15:21:44,588 - INFO - supporting data file UUID: 1dc29784-ab7f-45a1-9821-31fea4363d74.
+2024-12-03 15:21:44,588 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz.
+2024-12-03 15:21:44,588 - INFO - assuming fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz is an FCIDUMP file.
+2024-12-03 15:21:44,595 - INFO - number of entries in Hamiltonian_features.csv:  108
+2024-12-03 15:21:44,595 - INFO - instance_data_object_uuid 1dc29784-ab7f-45a1-9821-31fea4363d74 is already in the feature database.  Skipping it!
+2024-12-03 15:21:44,595 - INFO - task UUID: b164af91-a758-445c-8e78-610ffd2ad795...
+2024-12-03 15:21:44,596 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:21:44,596 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:21:44,596 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:21:44,597 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,598 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:21:44,598 - INFO - number of supporting files: 1
+2024-12-03 15:21:44,598 - INFO - supporting data file UUID: 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.
+2024-12-03 15:21:44,598 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz.
+2024-12-03 15:21:44,598 - INFO - assuming fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz is an FCIDUMP file.
+2024-12-03 15:21:44,605 - INFO - number of entries in Hamiltonian_features.csv:  108
+2024-12-03 15:21:44,605 - INFO - instance_data_object_uuid 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2 is already in the feature database.  Skipping it!
+2024-12-03 15:21:44,605 - INFO - task UUID: 28bd4997-c04c-4914-9984-0101713041fe...
+2024-12-03 15:21:44,605 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:21:44,605 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:21:44,605 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:21:44,607 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,607 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:21:44,607 - INFO - number of supporting files: 1
+2024-12-03 15:21:44,607 - INFO - supporting data file UUID: 587f69a8-4295-4d6d-811e-0eacfbc5f6dd.
+2024-12-03 15:21:44,608 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz.
+2024-12-03 15:21:44,608 - INFO - assuming fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz is an FCIDUMP file.
+2024-12-03 15:21:44,615 - INFO - number of entries in Hamiltonian_features.csv:  108
+2024-12-03 15:21:44,615 - INFO - instance_data_object_uuid 587f69a8-4295-4d6d-811e-0eacfbc5f6dd is already in the feature database.  Skipping it!
+2024-12-03 15:21:44,615 - INFO - task UUID: dcf2b441-b297-4a89-ae18-5778ec2d674d...
+2024-12-03 15:21:44,615 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:21:44,615 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:21:44,615 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:21:44,616 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,617 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:21:44,617 - INFO - number of supporting files: 1
+2024-12-03 15:21:44,617 - INFO - supporting data file UUID: 46aea10c-d57f-4133-9837-3c57d474d9a2.
+2024-12-03 15:21:44,617 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz.
+2024-12-03 15:21:44,617 - INFO - assuming fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz is an FCIDUMP file.
+2024-12-03 15:21:44,624 - INFO - number of entries in Hamiltonian_features.csv:  108
+2024-12-03 15:21:44,625 - INFO - instance_data_object_uuid 46aea10c-d57f-4133-9837-3c57d474d9a2 is already in the feature database.  Skipping it!
+2024-12-03 15:21:44,625 - INFO - task UUID: 6346b7fe-a4a5-4b10-a79b-706d4339923e...
+2024-12-03 15:21:44,625 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:21:44,625 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:21:44,625 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:21:44,626 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,627 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:21:44,627 - INFO - number of supporting files: 1
+2024-12-03 15:21:44,627 - INFO - supporting data file UUID: 496aaf89-2cdf-43cf-8b25-246e915cc8b5.
+2024-12-03 15:21:44,627 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz.
+2024-12-03 15:21:44,627 - INFO - assuming fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz is an FCIDUMP file.
+2024-12-03 15:21:44,634 - INFO - number of entries in Hamiltonian_features.csv:  108
+2024-12-03 15:21:44,634 - INFO - instance_data_object_uuid 496aaf89-2cdf-43cf-8b25-246e915cc8b5 is already in the feature database.  Skipping it!
+2024-12-03 15:21:44,635 - INFO - task UUID: 68db6781-dd54-43c4-b667-7b754c4d5cdb...
+2024-12-03 15:21:44,635 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:21:44,635 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:21:44,635 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:21:44,636 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,637 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:21:44,637 - INFO - number of supporting files: 1
+2024-12-03 15:21:44,637 - INFO - supporting data file UUID: 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.
+2024-12-03 15:21:44,637 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz.
+2024-12-03 15:21:44,637 - INFO - assuming fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz is an FCIDUMP file.
+2024-12-03 15:21:44,644 - INFO - number of entries in Hamiltonian_features.csv:  108
+2024-12-03 15:21:44,644 - INFO - instance_data_object_uuid 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7 is already in the feature database.  Skipping it!
+2024-12-03 15:21:44,644 - INFO - task UUID: d3ecd428-ee03-4d8b-aa14-af4d935781ed...
+2024-12-03 15:21:44,645 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:21:44,645 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:21:44,645 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:21:44,646 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,647 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:21:44,647 - INFO - number of supporting files: 1
+2024-12-03 15:21:44,647 - INFO - supporting data file UUID: e5e63f77-dbaa-431c-a53f-93c0f4c0758d.
+2024-12-03 15:21:44,647 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.4_ts_ru_macho_co2_noncan_0.2_new.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.gz.
+2024-12-03 15:21:44,647 - INFO - assuming fcidump.4_ts_ru_macho_co2_noncan_0.2_new.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.gz is an FCIDUMP file.
+2024-12-03 15:21:44,654 - INFO - number of entries in Hamiltonian_features.csv:  108
+2024-12-03 15:21:44,654 - INFO - instance_data_object_uuid e5e63f77-dbaa-431c-a53f-93c0f4c0758d is already in the feature database.  Skipping it!
+2024-12-03 15:21:44,654 - INFO - task UUID: 89253c8f-0f01-4046-a138-1bada22f0a6a...
+2024-12-03 15:21:44,654 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:21:44,654 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:21:44,654 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:21:44,656 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,657 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:21:44,657 - INFO - number of supporting files: 1
+2024-12-03 15:21:44,657 - INFO - supporting data file UUID: d7bea809-6e34-49f8-8daf-8d728dd18268.
+2024-12-03 15:21:44,657 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz.
+2024-12-03 15:21:44,657 - INFO - assuming fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz is an FCIDUMP file.
+2024-12-03 15:21:44,664 - INFO - number of entries in Hamiltonian_features.csv:  108
+2024-12-03 15:21:44,664 - INFO - instance_data_object_uuid d7bea809-6e34-49f8-8daf-8d728dd18268 is already in the feature database.  Skipping it!
+2024-12-03 15:21:44,664 - INFO - task UUID: 842d2152-2f91-4dce-b088-7ed26afb2381...
+2024-12-03 15:21:44,664 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:21:44,664 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:21:44,664 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:21:44,666 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,666 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:21:44,666 - INFO - number of supporting files: 1
+2024-12-03 15:21:44,667 - INFO - supporting data file UUID: 73ae455f-a729-4fac-a626-5654b03c1ef5.
+2024-12-03 15:21:44,667 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.6_ts_ru_macho_melact_noncan_0.2_new.73ae455f-a729-4fac-a626-5654b03c1ef5.gz.
+2024-12-03 15:21:44,667 - INFO - assuming fcidump.6_ts_ru_macho_melact_noncan_0.2_new.73ae455f-a729-4fac-a626-5654b03c1ef5.gz is an FCIDUMP file.
+2024-12-03 15:21:44,674 - INFO - number of entries in Hamiltonian_features.csv:  108
+2024-12-03 15:21:44,674 - INFO - instance_data_object_uuid 73ae455f-a729-4fac-a626-5654b03c1ef5 is already in the feature database.  Skipping it!
+2024-12-03 15:21:44,674 - INFO - parsing ../problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json
+2024-12-03 15:21:44,674 - INFO - problem_instance UUID: a0a07bfe-aac2-4d61-9425-009953899b3b
+2024-12-03 15:21:44,674 - INFO - problem_instance short name: si_h2_singlet_0
+2024-12-03 15:21:44,674 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 15:21:44,674 - INFO - task UUID: 240f7830-f4e1-4301-b0af-ab8936851796...
+2024-12-03 15:21:44,676 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,676 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:21:44,676 - INFO - number of supporting files: 2
+2024-12-03 15:21:44,676 - INFO - supporting data file UUID: 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.
+2024-12-03 15:21:44,676 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz.
+2024-12-03 15:21:44,676 - INFO - assuming fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz is an FCIDUMP file.
+2024-12-03 15:21:44,683 - INFO - number of entries in Hamiltonian_features.csv:  108
+2024-12-03 15:21:44,684 - INFO - instance_data_object_uuid 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d is already in the feature database.  Skipping it!
+2024-12-03 15:21:44,684 - INFO - supporting data file UUID: d08c3329-01e1-46ce-b57b-25dfe315271e.
+2024-12-03 15:21:44,684 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk.
+2024-12-03 15:21:44,684 - INFO - assuming si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 15:21:44,684 - INFO - task UUID: 50de76ad-110a-4c09-836a-64cc60c87f9a...
+2024-12-03 15:21:44,685 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,685 - INFO - number of orbitals:  119
+2024-12-03 15:21:44,686 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:21:44,686 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:21:44,686 - INFO - moving on ...
+2024-12-03 15:21:44,686 - INFO - task UUID: 5e1dcd34-1373-4f34-b9df-d738a8cf4db6...
+2024-12-03 15:21:44,687 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,687 - INFO - number of orbitals:  62
+2024-12-03 15:21:44,687 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:21:44,687 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:21:44,687 - INFO - moving on ...
+2024-12-03 15:21:44,687 - INFO - parsing ../problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json
+2024-12-03 15:21:44,687 - INFO - problem_instance UUID: b8fe08a4-82fe-4636-9812-b1e0666f95b5
+2024-12-03 15:21:44,687 - INFO - problem_instance short name: Cr_0
+2024-12-03 15:21:44,687 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 15:21:44,687 - INFO - task UUID: 5d85532e-9116-48a1-9810-7925c9ed9c57...
+2024-12-03 15:21:44,689 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,689 - INFO - number of orbitals:  54
+2024-12-03 15:21:44,689 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:21:44,689 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:21:44,689 - INFO - moving on ...
+2024-12-03 15:21:44,689 - INFO - task UUID: 35b59fd4-e046-4d69-ba52-4b94a7777ac3...
+2024-12-03 15:21:44,690 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,690 - INFO - number of orbitals:  88
+2024-12-03 15:21:44,690 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:21:44,691 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:21:44,691 - INFO - moving on ...
+2024-12-03 15:21:44,691 - INFO - parsing ../problem_instances/problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json
+2024-12-03 15:21:44,691 - INFO - problem_instance UUID: 8846a90e-96cb-4bc3-ad06-5388212f728e
+2024-12-03 15:21:44,691 - INFO - problem_instance short name: h_c_n_0
+2024-12-03 15:21:44,691 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 15:21:44,691 - INFO - task UUID: 94db0c2c-89f6-4c3d-b886-a3a6a2bdad1d...
+2024-12-03 15:21:44,692 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,692 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:21:44,692 - INFO - number of supporting files: 2
+2024-12-03 15:21:44,692 - INFO - supporting data file UUID: 8ab023ed-7cdf-49e6-87d9-369a13f2ac82.
+2024-12-03 15:21:44,692 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz.
+2024-12-03 15:21:44,692 - INFO - assuming fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz is an FCIDUMP file.
+2024-12-03 15:21:44,700 - INFO - number of entries in Hamiltonian_features.csv:  108
+2024-12-03 15:21:44,700 - INFO - instance_data_object_uuid 8ab023ed-7cdf-49e6-87d9-369a13f2ac82 is already in the feature database.  Skipping it!
+2024-12-03 15:21:44,700 - INFO - supporting data file UUID: 46053168-a236-4e18-a305-965bdce3e019.
+2024-12-03 15:21:44,700 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk.
+2024-12-03 15:21:44,700 - INFO - assuming h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 15:21:44,700 - INFO - task UUID: c5ef4702-fc8d-4168-b594-8d5872fdb523...
+2024-12-03 15:21:44,702 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,702 - INFO - number of orbitals:  74
+2024-12-03 15:21:44,702 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:21:44,702 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:21:44,702 - INFO - moving on ...
+2024-12-03 15:21:44,702 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
+2024-12-03 15:21:44,702 - INFO - problem_instance UUID: 42958a3e-8b35-4992-acd8-6711848066c1
+2024-12-03 15:21:44,702 - INFO - problem_instance short name: planted_solution_0006
+2024-12-03 15:21:44,702 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 15:21:44,702 - INFO - task UUID: d28f02ba-d43f-4df9-a01a-f1e8ac326e08...
+2024-12-03 15:21:44,704 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,704 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:21:44,704 - INFO - number of supporting files: 1
+2024-12-03 15:21:44,704 - INFO - supporting data file UUID: a4b9a6bd-4479-44b2-b172-642f74396781.
+2024-12-03 15:21:44,704 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz.
+2024-12-03 15:21:44,704 - INFO - assuming fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz is an FCIDUMP file.
+2024-12-03 15:21:44,711 - INFO - number of entries in Hamiltonian_features.csv:  108
+2024-12-03 15:21:44,712 - INFO - instance_data_object_uuid a4b9a6bd-4479-44b2-b172-642f74396781 is already in the feature database.  Skipping it!
+2024-12-03 15:21:44,712 - INFO - parsing ../problem_instances/problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json
+2024-12-03 15:21:44,712 - INFO - problem_instance UUID: e0f6ed02-6502-454b-bf2c-e7994e0510f4
+2024-12-03 15:21:44,712 - INFO - problem_instance short name: c_h4_0
+2024-12-03 15:21:44,712 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 15:21:44,712 - INFO - task UUID: 443371ce-c80d-450d-b281-ac1c4d5ecc4d...
+2024-12-03 15:21:44,713 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,714 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:21:44,714 - INFO - number of supporting files: 2
+2024-12-03 15:21:44,714 - INFO - supporting data file UUID: a7321b5d-4730-4ace-9ff8-734ec07f3fef.
+2024-12-03 15:21:44,714 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz.
+2024-12-03 15:21:44,714 - INFO - assuming fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz is an FCIDUMP file.
+2024-12-03 15:21:44,721 - INFO - number of entries in Hamiltonian_features.csv:  108
+2024-12-03 15:21:44,721 - INFO - instance_data_object_uuid a7321b5d-4730-4ace-9ff8-734ec07f3fef is already in the feature database.  Skipping it!
+2024-12-03 15:21:44,721 - INFO - supporting data file UUID: 02b1e2b3-66f7-4004-9f27-94d407ab51e1.
+2024-12-03 15:21:44,721 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk.
+2024-12-03 15:21:44,721 - INFO - assuming c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 15:21:44,721 - INFO - task UUID: f936469c-1d1e-4295-a006-84a778c1714c...
+2024-12-03 15:21:44,723 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,723 - INFO - number of orbitals:  86
+2024-12-03 15:21:44,723 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:21:44,723 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:21:44,723 - INFO - moving on ...
+2024-12-03 15:21:44,723 - INFO - parsing ../problem_instances/problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json
+2024-12-03 15:21:44,723 - INFO - problem_instance UUID: 33c9a058-7a67-454c-856c-2519ba55b44d
+2024-12-03 15:21:44,723 - INFO - problem_instance short name: Fe_1
+2024-12-03 15:21:44,723 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 15:21:44,723 - INFO - task UUID: a7e26b10-bd6b-457c-978e-9050f6529007...
+2024-12-03 15:21:44,724 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,725 - INFO - number of orbitals:  54
+2024-12-03 15:21:44,725 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:21:44,725 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:21:44,725 - INFO - moving on ...
+2024-12-03 15:21:44,725 - INFO - task UUID: 6ab8d16c-b8f3-4780-b278-dad81646ca8c...
+2024-12-03 15:21:44,726 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,726 - INFO - number of orbitals:  88
+2024-12-03 15:21:44,726 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:21:44,726 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:21:44,726 - INFO - moving on ...
+2024-12-03 15:21:44,726 - INFO - parsing ../problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json
+2024-12-03 15:21:44,726 - INFO - problem_instance UUID: e2212cdf-adef-454a-b218-05041d723c55
+2024-12-03 15:21:44,726 - INFO - problem_instance short name: MnO_0
+2024-12-03 15:21:44,726 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 15:21:44,726 - INFO - task UUID: f0ee8150-86e2-4f9e-ae35-95af38f3c69e...
+2024-12-03 15:21:44,727 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,728 - INFO - number of orbitals:  76
+2024-12-03 15:21:44,728 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:21:44,728 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:21:44,728 - INFO - moving on ...
+2024-12-03 15:21:44,728 - INFO - parsing ../problem_instances/problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json
+2024-12-03 15:21:44,728 - INFO - problem_instance UUID: 13c7144d-047e-4431-8d02-0b1d14c0526b
+2024-12-03 15:21:44,728 - INFO - problem_instance short name: si_h4_0
+2024-12-03 15:21:44,728 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 15:21:44,728 - INFO - task UUID: 2eaee11d-c1a0-4d2b-b29b-a38e658572f2...
+2024-12-03 15:21:44,729 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,729 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:21:44,729 - INFO - number of supporting files: 2
+2024-12-03 15:21:44,729 - INFO - supporting data file UUID: c37edb04-5163-4d5c-a54e-df5887f0d82e.
+2024-12-03 15:21:44,729 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz.
+2024-12-03 15:21:44,729 - INFO - assuming fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz is an FCIDUMP file.
+2024-12-03 15:21:44,736 - INFO - number of entries in Hamiltonian_features.csv:  108
+2024-12-03 15:21:44,737 - INFO - instance_data_object_uuid c37edb04-5163-4d5c-a54e-df5887f0d82e is already in the feature database.  Skipping it!
+2024-12-03 15:21:44,737 - INFO - supporting data file UUID: de9aba1e-5c4d-4372-8895-d1495c7af8fa.
+2024-12-03 15:21:44,737 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk.
+2024-12-03 15:21:44,737 - INFO - assuming si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 15:21:44,737 - INFO - task UUID: 6ca72d49-425b-43f3-96e7-4067bacd0596...
+2024-12-03 15:21:44,738 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,739 - INFO - number of orbitals:  90
+2024-12-03 15:21:44,739 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:21:44,739 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:21:44,739 - INFO - moving on ...
+2024-12-03 15:21:44,739 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
+2024-12-03 15:21:44,739 - INFO - problem_instance UUID: 766ba2da-e72a-4e03-a739-f97269026fc4
+2024-12-03 15:21:44,739 - INFO - problem_instance short name: planted_solution_0011
+2024-12-03 15:21:44,739 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 15:21:44,739 - INFO - task UUID: 0021e256-8e13-42db-839d-e9155e8af82c...
+2024-12-03 15:21:44,740 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,741 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:21:44,741 - INFO - number of supporting files: 1
+2024-12-03 15:21:44,741 - INFO - supporting data file UUID: befcf6f0-cfcb-49b7-b661-de48ad8a44c8.
+2024-12-03 15:21:44,741 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz.
+2024-12-03 15:21:44,741 - INFO - assuming fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz is an FCIDUMP file.
+2024-12-03 15:21:44,748 - INFO - number of entries in Hamiltonian_features.csv:  108
+2024-12-03 15:21:44,748 - INFO - instance_data_object_uuid befcf6f0-cfcb-49b7-b661-de48ad8a44c8 is already in the feature database.  Skipping it!
+2024-12-03 15:21:44,748 - INFO - parsing ../problem_instances/problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json
+2024-12-03 15:21:44,748 - INFO - problem_instance UUID: 892e3341-7186-44c6-9a1a-20f270ddc8b8
+2024-12-03 15:21:44,748 - INFO - problem_instance short name: h_f_0
+2024-12-03 15:21:44,748 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 15:21:44,748 - INFO - task UUID: b59bd259-4941-4cec-bca5-e2795c35d8e0...
+2024-12-03 15:21:44,750 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,750 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:21:44,750 - INFO - number of supporting files: 2
+2024-12-03 15:21:44,750 - INFO - supporting data file UUID: b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.
+2024-12-03 15:21:44,750 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz.
+2024-12-03 15:21:44,750 - INFO - assuming fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz is an FCIDUMP file.
+2024-12-03 15:21:44,757 - INFO - number of entries in Hamiltonian_features.csv:  108
+2024-12-03 15:21:44,757 - INFO - instance_data_object_uuid b93a2eeb-79c3-4f98-8919-f5e0aaedcea7 is already in the feature database.  Skipping it!
+2024-12-03 15:21:44,758 - INFO - supporting data file UUID: 3bb657ac-2131-4ee7-9859-9e4ff876245a.
+2024-12-03 15:21:44,758 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk.
+2024-12-03 15:21:44,758 - INFO - assuming h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 15:21:44,758 - INFO - task UUID: 9e3c577f-a25d-42f5-a809-61dfb63a52de...
+2024-12-03 15:21:44,759 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,759 - INFO - number of orbitals:  85
+2024-12-03 15:21:44,759 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:21:44,759 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:21:44,760 - INFO - moving on ...
+2024-12-03 15:21:44,760 - INFO - task UUID: daa86ad6-bda9-4d47-a50d-4ec34801bd82...
+2024-12-03 15:21:44,761 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,761 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:21:44,761 - INFO - number of supporting files: 2
+2024-12-03 15:21:44,761 - INFO - supporting data file UUID: 819ffa8e-51ee-4e78-aa07-17686d7a9488.
+2024-12-03 15:21:44,761 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.gz.
+2024-12-03 15:21:44,761 - INFO - assuming fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.gz is an FCIDUMP file.
+2024-12-03 15:21:44,768 - INFO - number of entries in Hamiltonian_features.csv:  108
+2024-12-03 15:21:44,769 - INFO - instance_data_object_uuid 819ffa8e-51ee-4e78-aa07-17686d7a9488 is already in the feature database.  Skipping it!
+2024-12-03 15:21:44,769 - INFO - supporting data file UUID: 7369a736-b751-4ace-a057-7f6a07194ffa.
+2024-12-03 15:21:44,769 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVTZ.7369a736-b751-4ace-a057-7f6a07194ffa.chk.
+2024-12-03 15:21:44,769 - INFO - assuming h_f_cc-pVTZ.7369a736-b751-4ace-a057-7f6a07194ffa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 15:21:44,769 - INFO - parsing ../problem_instances/problem_instance.benzene.f377cc27-366a-45af-b45a-c8478e4b6199.json
+2024-12-03 15:21:44,769 - INFO - problem_instance UUID: f377cc27-366a-45af-b45a-c8478e4b6199
+2024-12-03 15:21:44,769 - INFO - problem_instance short name: benzene
+2024-12-03 15:21:44,769 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 15:21:44,769 - INFO - task UUID: b86457a4-abf4-43c9-9c08-2397e95b7c0f...
+2024-12-03 15:21:44,769 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:21:44,770 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:21:44,770 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:21:44,771 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,772 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:21:44,772 - INFO - number of supporting files: 1
+2024-12-03 15:21:44,772 - INFO - supporting data file UUID: 4c655f65-1899-469c-975a-a3caec750697.
+2024-12-03 15:21:44,772 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz.
+2024-12-03 15:21:44,772 - INFO - assuming FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz is an FCIDUMP file.
+2024-12-03 15:21:44,779 - INFO - number of entries in Hamiltonian_features.csv:  108
+2024-12-03 15:21:44,779 - INFO - instance_data_object_uuid 4c655f65-1899-469c-975a-a3caec750697 is already in the feature database.  Skipping it!
+2024-12-03 15:21:44,779 - INFO - task UUID: 7148b36a-0571-4a41-9239-19a97339f68a...
+2024-12-03 15:21:44,779 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:21:44,780 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:21:44,780 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:21:44,781 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,782 - INFO - number of orbitals:  108
+2024-12-03 15:21:44,782 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:21:44,782 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:21:44,782 - INFO - moving on ...
+2024-12-03 15:21:44,782 - INFO - parsing ../problem_instances/problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json
+2024-12-03 15:21:44,782 - INFO - problem_instance UUID: 05abb33d-ecea-406f-8832-31a814b26dfd
+2024-12-03 15:21:44,782 - INFO - problem_instance short name: Fe_0
+2024-12-03 15:21:44,782 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 15:21:44,782 - INFO - task UUID: 5b8f4746-a08b-4ec5-92e2-ce55cc2fdb75...
+2024-12-03 15:21:44,783 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,783 - INFO - number of orbitals:  54
+2024-12-03 15:21:44,784 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:21:44,784 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:21:44,784 - INFO - moving on ...
+2024-12-03 15:21:44,784 - INFO - task UUID: c63f5f9b-ee73-4887-949b-dd1e74c31874...
+2024-12-03 15:21:44,785 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,785 - INFO - number of orbitals:  88
+2024-12-03 15:21:44,785 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:21:44,785 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:21:44,785 - INFO - moving on ...
+2024-12-03 15:21:44,785 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
+2024-12-03 15:21:44,785 - INFO - problem_instance UUID: a37c86c0-1937-4f05-83ab-08a5fd104b7e
+2024-12-03 15:21:44,786 - INFO - problem_instance short name: planted_solution_0003
+2024-12-03 15:21:44,786 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 15:21:44,786 - INFO - task UUID: 472bbfb1-c081-4df6-b966-32ce1194ab8c...
+2024-12-03 15:21:44,787 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,787 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:21:44,787 - INFO - number of supporting files: 1
+2024-12-03 15:21:44,787 - INFO - supporting data file UUID: efddd28a-383d-4929-9335-22e54ba2ffbe.
+2024-12-03 15:21:44,787 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz.
+2024-12-03 15:21:44,787 - INFO - assuming fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz is an FCIDUMP file.
+2024-12-03 15:21:44,795 - INFO - number of entries in Hamiltonian_features.csv:  108
+2024-12-03 15:21:44,796 - INFO - instance_data_object_uuid efddd28a-383d-4929-9335-22e54ba2ffbe is already in the feature database.  Skipping it!
+2024-12-03 15:21:44,796 - INFO - parsing ../problem_instances/problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
+2024-12-03 15:21:44,796 - INFO - problem_instance UUID: cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8
+2024-12-03 15:21:44,796 - INFO - problem_instance short name: mn_mono
+2024-12-03 15:21:44,796 - INFO - contains 8 associated tasks (Hamiltonians).
+2024-12-03 15:21:44,796 - INFO - task UUID: de3ea361-c2d3-4ab6-add4-ccd43cea6aa8...
+2024-12-03 15:21:44,796 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:21:44,796 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:21:44,796 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:21:44,798 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,798 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:21:44,798 - INFO - number of supporting files: 1
+2024-12-03 15:21:44,799 - INFO - supporting data file UUID: 68af0b80-3d27-4aba-84f9-bcdd30a9255b.
+2024-12-03 15:21:44,799 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz.
+2024-12-03 15:21:44,799 - INFO - assuming fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz is an FCIDUMP file.
+2024-12-03 15:21:44,806 - INFO - number of entries in Hamiltonian_features.csv:  108
+2024-12-03 15:21:44,806 - INFO - instance_data_object_uuid 68af0b80-3d27-4aba-84f9-bcdd30a9255b is already in the feature database.  Skipping it!
+2024-12-03 15:21:44,806 - INFO - task UUID: 6c39d3a7-c71a-4049-a8c7-3a3a4b61d8da...
+2024-12-03 15:21:44,806 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:21:44,806 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:21:44,806 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:21:44,808 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,808 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:21:44,809 - INFO - number of supporting files: 1
+2024-12-03 15:21:44,809 - INFO - supporting data file UUID: 28a7820f-63fe-4920-aeec-a7ffe7e55d83.
+2024-12-03 15:21:44,809 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz.
+2024-12-03 15:21:44,809 - INFO - assuming fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz is an FCIDUMP file.
+2024-12-03 15:21:44,816 - INFO - number of entries in Hamiltonian_features.csv:  108
+2024-12-03 15:21:44,817 - INFO - instance_data_object_uuid 28a7820f-63fe-4920-aeec-a7ffe7e55d83 is already in the feature database.  Skipping it!
+2024-12-03 15:21:44,817 - INFO - task UUID: 1ade03f3-06b1-4e95-b271-fea5a6343829...
+2024-12-03 15:21:44,817 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:21:44,817 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:21:44,817 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:21:44,819 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,819 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:21:44,820 - INFO - number of supporting files: 1
+2024-12-03 15:21:44,820 - INFO - supporting data file UUID: f738fcd6-7ddc-4d70-8ff9-4019e3718b04.
+2024-12-03 15:21:44,820 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz.
+2024-12-03 15:21:44,820 - INFO - assuming fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz is an FCIDUMP file.
+2024-12-03 15:21:44,827 - INFO - number of entries in Hamiltonian_features.csv:  108
+2024-12-03 15:21:44,828 - INFO - instance_data_object_uuid f738fcd6-7ddc-4d70-8ff9-4019e3718b04 is already in the feature database.  Skipping it!
+2024-12-03 15:21:44,828 - INFO - task UUID: ff0da1e2-2c76-4589-aefa-c13bb1a1ef8f...
+2024-12-03 15:21:44,828 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:21:44,828 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:21:44,828 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:21:44,829 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,830 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:21:44,830 - INFO - number of supporting files: 1
+2024-12-03 15:21:44,830 - INFO - supporting data file UUID: 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.
+2024-12-03 15:21:44,830 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz.
+2024-12-03 15:21:44,830 - INFO - assuming fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz is an FCIDUMP file.
+2024-12-03 15:21:44,837 - INFO - number of entries in Hamiltonian_features.csv:  108
+2024-12-03 15:21:44,838 - INFO - instance_data_object_uuid 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b is already in the feature database.  Skipping it!
+2024-12-03 15:21:44,838 - INFO - task UUID: a9c90f98-6557-44d2-9ca0-0c9122f4080c...
+2024-12-03 15:21:44,838 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:21:44,838 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:21:44,838 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:21:44,839 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,840 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:21:44,840 - INFO - number of supporting files: 1
+2024-12-03 15:21:44,840 - INFO - supporting data file UUID: 027490ba-34f9-4340-89ab-27fd110d2821.
+2024-12-03 15:21:44,840 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz.
+2024-12-03 15:21:44,840 - INFO - assuming fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz is an FCIDUMP file.
+2024-12-03 15:21:44,847 - INFO - number of entries in Hamiltonian_features.csv:  108
+2024-12-03 15:21:44,848 - INFO - instance_data_object_uuid 027490ba-34f9-4340-89ab-27fd110d2821 is already in the feature database.  Skipping it!
+2024-12-03 15:21:44,848 - INFO - task UUID: a16168e2-98cd-430d-a180-84f64b4d5e75...
+2024-12-03 15:21:44,848 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:21:44,848 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:21:44,848 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:21:44,850 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,850 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:21:44,850 - INFO - number of supporting files: 1
+2024-12-03 15:21:44,850 - INFO - supporting data file UUID: bae2da57-6a69-483e-95bc-b77f72ebfba8.
+2024-12-03 15:21:44,851 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz.
+2024-12-03 15:21:44,851 - INFO - assuming fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz is an FCIDUMP file.
+2024-12-03 15:21:44,860 - INFO - number of entries in Hamiltonian_features.csv:  108
+2024-12-03 15:21:44,860 - INFO - instance_data_object_uuid bae2da57-6a69-483e-95bc-b77f72ebfba8 is already in the feature database.  Skipping it!
+2024-12-03 15:21:44,860 - INFO - task UUID: 590c2f0b-964b-4d09-96ad-101a9be59cab...
+2024-12-03 15:21:44,861 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:21:44,861 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:21:44,861 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:21:44,863 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,864 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:21:44,864 - INFO - number of supporting files: 1
+2024-12-03 15:21:44,864 - INFO - supporting data file UUID: 72343006-774e-4192-b481-fa840ed25573.
+2024-12-03 15:21:44,864 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz.
+2024-12-03 15:21:44,864 - INFO - assuming fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz is an FCIDUMP file.
+2024-12-03 15:21:44,873 - INFO - number of entries in Hamiltonian_features.csv:  108
+2024-12-03 15:21:44,873 - INFO - instance_data_object_uuid 72343006-774e-4192-b481-fa840ed25573 is already in the feature database.  Skipping it!
+2024-12-03 15:21:44,873 - INFO - task UUID: 6e617348-d0b3-4b6d-9923-ea54ba5cf751...
+2024-12-03 15:21:44,874 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:21:44,874 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:21:44,874 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:21:44,875 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,876 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:21:44,876 - INFO - number of supporting files: 1
+2024-12-03 15:21:44,876 - INFO - supporting data file UUID: ea55abec-8253-445d-85fa-914948b5e5a5.
+2024-12-03 15:21:44,876 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz.
+2024-12-03 15:21:44,876 - INFO - assuming fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz is an FCIDUMP file.
+2024-12-03 15:21:44,884 - INFO - number of entries in Hamiltonian_features.csv:  108
+2024-12-03 15:21:44,885 - INFO - instance_data_object_uuid ea55abec-8253-445d-85fa-914948b5e5a5 is already in the feature database.  Skipping it!
+2024-12-03 15:21:44,885 - INFO - parsing ../problem_instances/problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json
+2024-12-03 15:21:44,885 - INFO - problem_instance UUID: 1c3155e0-3679-4eff-bed0-57a1082672c3
+2024-12-03 15:21:44,885 - INFO - problem_instance short name: c_o_0
+2024-12-03 15:21:44,885 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 15:21:44,885 - INFO - task UUID: 02588640-a5ae-48e6-b28b-f6759886ab70...
+2024-12-03 15:21:44,886 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,887 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:21:44,887 - INFO - number of supporting files: 2
+2024-12-03 15:21:44,887 - INFO - supporting data file UUID: 5de3dbbd-1d79-45c9-ac75-4140ae123baa.
+2024-12-03 15:21:44,887 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz.
+2024-12-03 15:21:44,887 - INFO - assuming fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz is an FCIDUMP file.
+2024-12-03 15:21:44,894 - INFO - number of entries in Hamiltonian_features.csv:  108
+2024-12-03 15:21:44,894 - INFO - instance_data_object_uuid 5de3dbbd-1d79-45c9-ac75-4140ae123baa is already in the feature database.  Skipping it!
+2024-12-03 15:21:44,894 - INFO - supporting data file UUID: b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.
+2024-12-03 15:21:44,894 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk.
+2024-12-03 15:21:44,894 - INFO - assuming c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 15:21:44,894 - INFO - task UUID: 7ea61c79-c0e5-453b-8fd0-b176cb8821a7...
+2024-12-03 15:21:44,895 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,896 - INFO - number of orbitals:  110
+2024-12-03 15:21:44,896 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:21:44,896 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:21:44,896 - INFO - moving on ...
+2024-12-03 15:21:44,896 - INFO - task UUID: a92f6594-5ccc-4385-9cb5-8c21b4407dcf...
+2024-12-03 15:21:44,897 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,897 - INFO - number of orbitals:  60
+2024-12-03 15:21:44,897 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:21:44,897 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:21:44,897 - INFO - moving on ...
+2024-12-03 15:21:44,897 - INFO - parsing ../problem_instances/problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json
+2024-12-03 15:21:44,898 - INFO - problem_instance UUID: 68f1a091-8652-4095-ba31-56f0e02e27d3
+2024-12-03 15:21:44,898 - INFO - problem_instance short name: si_o_0
+2024-12-03 15:21:44,898 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 15:21:44,898 - INFO - task UUID: 88a6b9fd-e159-4059-9ee5-ba718fd624dc...
+2024-12-03 15:21:44,899 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,899 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:21:44,899 - INFO - number of supporting files: 2
+2024-12-03 15:21:44,899 - INFO - supporting data file UUID: ab244b36-ab52-4cce-b50a-2b04d8c548e7.
+2024-12-03 15:21:44,899 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz.
+2024-12-03 15:21:44,899 - INFO - assuming fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz is an FCIDUMP file.
+2024-12-03 15:21:44,906 - INFO - number of entries in Hamiltonian_features.csv:  108
+2024-12-03 15:21:44,906 - INFO - instance_data_object_uuid ab244b36-ab52-4cce-b50a-2b04d8c548e7 is already in the feature database.  Skipping it!
+2024-12-03 15:21:44,907 - INFO - supporting data file UUID: c2098b79-b369-4b4b-be59-d4e3953debbd.
+2024-12-03 15:21:44,907 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk.
+2024-12-03 15:21:44,907 - INFO - assuming si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 15:21:44,907 - INFO - task UUID: cca08104-f5f6-407f-9c62-faadc8f29bec...
+2024-12-03 15:21:44,908 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,908 - INFO - number of orbitals:  114
+2024-12-03 15:21:44,908 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:21:44,908 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:21:44,908 - INFO - moving on ...
+2024-12-03 15:21:44,908 - INFO - task UUID: 8aa559b0-3aae-4850-a2d7-14e037ce26c0...
+2024-12-03 15:21:44,910 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,910 - INFO - number of orbitals:  64
+2024-12-03 15:21:44,910 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:21:44,910 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:21:44,910 - INFO - moving on ...
+2024-12-03 15:21:44,910 - INFO - parsing ../problem_instances/problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json
+2024-12-03 15:21:44,910 - INFO - problem_instance UUID: 2e61ba35-b6b0-42b5-b3e8-d25bd83145ba
+2024-12-03 15:21:44,910 - INFO - problem_instance short name: p2_0
+2024-12-03 15:21:44,910 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 15:21:44,910 - INFO - task UUID: 084acde0-d1c7-4721-aa45-acb4832e0998...
+2024-12-03 15:21:44,911 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,911 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:21:44,912 - INFO - number of supporting files: 2
+2024-12-03 15:21:44,912 - INFO - supporting data file UUID: 7702bafa-2620-4d12-8ec6-e8c6246d385a.
+2024-12-03 15:21:44,912 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz.
+2024-12-03 15:21:44,912 - INFO - assuming fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz is an FCIDUMP file.
+2024-12-03 15:21:44,919 - INFO - number of entries in Hamiltonian_features.csv:  108
+2024-12-03 15:21:44,919 - INFO - instance_data_object_uuid 7702bafa-2620-4d12-8ec6-e8c6246d385a is already in the feature database.  Skipping it!
+2024-12-03 15:21:44,919 - INFO - supporting data file UUID: f08ade09-d3e1-469c-8d7f-3a6b8734e06e.
+2024-12-03 15:21:44,919 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk.
+2024-12-03 15:21:44,919 - INFO - assuming p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 15:21:44,919 - INFO - task UUID: e61df0de-0a97-4204-9fb9-3995c30d7999...
+2024-12-03 15:21:44,921 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,921 - INFO - number of orbitals:  118
+2024-12-03 15:21:44,921 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:21:44,921 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:21:44,921 - INFO - moving on ...
+2024-12-03 15:21:44,921 - INFO - task UUID: 23a06c81-be81-4f88-98ab-9e7030c909ef...
+2024-12-03 15:21:44,922 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,922 - INFO - number of orbitals:  68
+2024-12-03 15:21:44,922 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:21:44,922 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:21:44,922 - INFO - moving on ...
+2024-12-03 15:21:44,922 - INFO - parsing ../problem_instances/problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json
+2024-12-03 15:21:44,923 - INFO - problem_instance UUID: 9b8083ab-ea59-47db-894c-95a0d2ba3cb6
+2024-12-03 15:21:44,923 - INFO - problem_instance short name: h2_o_0
+2024-12-03 15:21:44,923 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 15:21:44,923 - INFO - task UUID: 80d75334-b878-41ec-99a8-b21277f3df60...
+2024-12-03 15:21:44,924 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,924 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:21:44,924 - INFO - number of supporting files: 2
+2024-12-03 15:21:44,924 - INFO - supporting data file UUID: 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.
+2024-12-03 15:21:44,924 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz.
+2024-12-03 15:21:44,924 - INFO - assuming fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz is an FCIDUMP file.
+2024-12-03 15:21:44,931 - INFO - number of entries in Hamiltonian_features.csv:  108
+2024-12-03 15:21:44,931 - INFO - instance_data_object_uuid 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17 is already in the feature database.  Skipping it!
+2024-12-03 15:21:44,932 - INFO - supporting data file UUID: 3a9877c5-bdd8-42e6-82de-5017afd0758b.
+2024-12-03 15:21:44,932 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk.
+2024-12-03 15:21:44,932 - INFO - assuming h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 15:21:44,932 - INFO - task UUID: 5e576716-0df8-4712-8f03-ea1ac3808e35...
+2024-12-03 15:21:44,933 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,933 - INFO - number of orbitals:  115
+2024-12-03 15:21:44,933 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:21:44,933 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:21:44,933 - INFO - moving on ...
+2024-12-03 15:21:44,933 - INFO - task UUID: 4e395cc5-b5d2-4b82-95a2-1276262386c8...
+2024-12-03 15:21:44,934 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,935 - INFO - number of orbitals:  58
+2024-12-03 15:21:44,935 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:21:44,935 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:21:44,935 - INFO - moving on ...
+2024-12-03 15:21:44,935 - INFO - parsing ../problem_instances/problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json
+2024-12-03 15:21:44,935 - INFO - problem_instance UUID: 5524b5e5-adba-4322-9808-69e75e4335b2
+2024-12-03 15:21:44,935 - INFO - problem_instance short name: h3_c_o_h_0
+2024-12-03 15:21:44,935 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 15:21:44,935 - INFO - task UUID: fc3586af-0290-4a4a-81e1-422a1d331a09...
+2024-12-03 15:21:44,936 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:21:44,936 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:21:44,936 - INFO - number of supporting files: 2
+2024-12-03 15:21:44,936 - INFO - supporting data file UUID: 26a32758-4c43-4add-a12e-7273b2ddfd0e.
+2024-12-03 15:21:44,936 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h3_c_o_h_cc-pVDZ.26a32758-4c43-4add-a12e-7273b2ddfd0e.gz.
+2024-12-03 15:21:44,936 - INFO - assuming fcidump.h3_c_o_h_cc-pVDZ.26a32758-4c43-4add-a12e-7273b2ddfd0e.gz is an FCIDUMP file.
+2024-12-03 15:21:44,943 - INFO - number of entries in Hamiltonian_features.csv:  108
+2024-12-03 15:21:44,944 - INFO - did NOT find instance_data_object_uuid 26a32758-4c43-4add-a12e-7273b2ddfd0e in database.
+2024-12-03 15:21:44,944 - INFO - Processing instance_data_object_uuid 26a32758-4c43-4add-a12e-7273b2ddfd0e ...
+2024-12-03 15:21:44,944 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h3_c_o_h_cc-pVDZ.26a32758-4c43-4add-a12e-7273b2ddfd0e.gz...
+2024-12-03 15:21:44,990 - INFO - Connected (version 2.0, client 0)
+2024-12-03 15:21:45,570 - INFO - Authentication (publickey) successful!
+2024-12-03 15:21:45,598 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 15:21:46,043 - INFO - [chan 0] sftp session closed.
+2024-12-03 15:21:46,044 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 15:21:46,045 - INFO - decompressing file fcidump.h3_c_o_h_cc-pVDZ.26a32758-4c43-4add-a12e-7273b2ddfd0e.gz...
+2024-12-03 15:21:46,332 - INFO - this script has been running for 5.33 hours.
+2024-12-03 15:21:46,332 - INFO - ===============================================
+2024-12-03 15:21:46,332 - INFO - calculating Hamiltonian features...
+2024-12-03 15:21:46,332 - INFO - reading data from fcidump.h3_c_o_h_cc-pVDZ.26a32758-4c43-4add-a12e-7273b2ddfd0e
+2024-12-03 15:21:48,272 - INFO - finished reading FCIDUMP data.
+2024-12-03 15:21:48,272 - INFO - data['NORB']: 48
+2024-12-03 15:21:48,272 - INFO - len(data['H1']): 48
+2024-12-03 15:21:48,273 - INFO - ao2mo.restore...
+2024-12-03 15:21:48,282 - INFO - done.
+2024-12-03 15:21:48,282 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 15:21:48,282 - INFO - done.
+2024-12-03 15:21:48,282 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 15:34:19,534 - INFO - done.
+2024-12-03 15:34:19,535 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 15:35:16,847 - INFO - done.
+2024-12-03 15:35:16,847 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 15:35:22,945 - INFO - done.
+2024-12-03 15:35:22,945 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 15:35:23,867 - INFO - done.
+2024-12-03 15:35:23,868 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 15:35:23,869 - INFO - done.
+2024-12-03 15:35:23,869 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 15:35:23,870 - INFO - done.
+2024-12-03 15:35:24,406 - INFO - Hamiltonian features calculation run time (seconds): 818.073975
+2024-12-03 15:35:24,408 - INFO - wrote df_eigs to file: df_eigs.26a32758-4c43-4add-a12e-7273b2ddfd0e.bin
+2024-12-03 15:35:24,409 - INFO - deleting file fcidump.h3_c_o_h_cc-pVDZ.26a32758-4c43-4add-a12e-7273b2ddfd0e.
+2024-12-03 15:35:24,413 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 15:35:24,420 - INFO - this script has been running for 5.56 hours.
+2024-12-03 15:35:24,421 - INFO - supporting data file UUID: fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.
+2024-12-03 15:35:24,421 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h3_c_o_h_cc-pVDZ.fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.chk.
+2024-12-03 15:35:24,422 - INFO - assuming h3_c_o_h_cc-pVDZ.fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 15:35:24,422 - INFO - task UUID: 7ecc9a42-2b18-4179-81ec-583598fa579b...
+2024-12-03 15:35:24,424 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,425 - INFO - number of orbitals:  116
+2024-12-03 15:35:24,426 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,426 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,427 - INFO - moving on ...
+2024-12-03 15:35:24,428 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
+2024-12-03 15:35:24,428 - INFO - problem_instance UUID: e0adafc5-789e-43e6-8f9e-e718da28de3a
+2024-12-03 15:35:24,429 - INFO - problem_instance short name: planted_solution_0004
+2024-12-03 15:35:24,429 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 15:35:24,430 - INFO - task UUID: c9809448-2f3d-40d4-858d-6288a4703af4...
+2024-12-03 15:35:24,432 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,433 - INFO - number of orbitals:  70
+2024-12-03 15:35:24,434 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,434 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,435 - INFO - moving on ...
+2024-12-03 15:35:24,435 - INFO - parsing ../problem_instances/problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json
+2024-12-03 15:35:24,436 - INFO - problem_instance UUID: 886ad5bf-d487-48c8-b08c-c9f82b84ed5d
+2024-12-03 15:35:24,436 - INFO - problem_instance short name: CuO_0
+2024-12-03 15:35:24,437 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 15:35:24,437 - INFO - task UUID: 37e1f17b-384d-423d-860b-c75b9dcff951...
+2024-12-03 15:35:24,439 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,440 - INFO - number of orbitals:  76
+2024-12-03 15:35:24,440 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,440 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,440 - INFO - moving on ...
+2024-12-03 15:35:24,440 - INFO - parsing ../problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json
+2024-12-03 15:35:24,440 - INFO - problem_instance UUID: 3987b2dd-25bc-44e2-b516-dbc3f670a9c3
+2024-12-03 15:35:24,440 - INFO - problem_instance short name: c_o2_0
+2024-12-03 15:35:24,440 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 15:35:24,440 - INFO - task UUID: 615c9d78-2b84-4c7b-ab6b-ba05b188f50a...
+2024-12-03 15:35:24,442 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,442 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:35:24,442 - INFO - number of supporting files: 2
+2024-12-03 15:35:24,442 - INFO - supporting data file UUID: b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.
+2024-12-03 15:35:24,442 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz.
+2024-12-03 15:35:24,442 - INFO - assuming fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz is an FCIDUMP file.
+2024-12-03 15:35:24,451 - INFO - number of entries in Hamiltonian_features.csv:  109
+2024-12-03 15:35:24,451 - INFO - instance_data_object_uuid b45cfaee-dd16-4f80-963d-ab0f9cc4dab5 is already in the feature database.  Skipping it!
+2024-12-03 15:35:24,451 - INFO - supporting data file UUID: 6220544f-c707-41a9-ad9a-40ff8ecd9806.
+2024-12-03 15:35:24,451 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o2_cc-pVDZ.6220544f-c707-41a9-ad9a-40ff8ecd9806.chk.
+2024-12-03 15:35:24,452 - INFO - assuming c_o2_cc-pVDZ.6220544f-c707-41a9-ad9a-40ff8ecd9806.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 15:35:24,452 - INFO - task UUID: a091c1a1-bde2-4a83-bf58-5010f7a8e1d4...
+2024-12-03 15:35:24,453 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,454 - INFO - number of orbitals:  90
+2024-12-03 15:35:24,454 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,454 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,454 - INFO - moving on ...
+2024-12-03 15:35:24,454 - INFO - parsing ../problem_instances/problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json
+2024-12-03 15:35:24,454 - INFO - problem_instance UUID: e3e78b41-577d-4536-a63f-7e968eeb6493
+2024-12-03 15:35:24,454 - INFO - problem_instance short name: f2_0
+2024-12-03 15:35:24,454 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 15:35:24,454 - INFO - task UUID: 94fc2317-29af-43a1-aaec-dade9850ca27...
+2024-12-03 15:35:24,456 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,456 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:35:24,457 - INFO - number of supporting files: 2
+2024-12-03 15:35:24,457 - INFO - supporting data file UUID: ac269a87-2bc4-458e-8f4a-64f524c77044.
+2024-12-03 15:35:24,457 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz.
+2024-12-03 15:35:24,457 - INFO - assuming fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz is an FCIDUMP file.
+2024-12-03 15:35:24,465 - INFO - number of entries in Hamiltonian_features.csv:  109
+2024-12-03 15:35:24,466 - INFO - instance_data_object_uuid ac269a87-2bc4-458e-8f4a-64f524c77044 is already in the feature database.  Skipping it!
+2024-12-03 15:35:24,466 - INFO - supporting data file UUID: 6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.
+2024-12-03 15:35:24,466 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk.
+2024-12-03 15:35:24,466 - INFO - assuming f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 15:35:24,466 - INFO - task UUID: fa8e83f2-cec5-4609-9b77-d713608a6b53...
+2024-12-03 15:35:24,467 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,467 - INFO - number of orbitals:  110
+2024-12-03 15:35:24,468 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,468 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,468 - INFO - moving on ...
+2024-12-03 15:35:24,468 - INFO - task UUID: 3fb371ad-c738-40ae-b9ae-80e5bce8f2ac...
+2024-12-03 15:35:24,469 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,469 - INFO - number of orbitals:  60
+2024-12-03 15:35:24,469 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,469 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,469 - INFO - moving on ...
+2024-12-03 15:35:24,469 - INFO - parsing ../problem_instances/problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json
+2024-12-03 15:35:24,469 - INFO - problem_instance UUID: bc202949-d76c-4962-b937-5c12b298b8b4
+2024-12-03 15:35:24,469 - INFO - problem_instance short name: Mn_0
+2024-12-03 15:35:24,469 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 15:35:24,470 - INFO - task UUID: 289f5dfe-e6d5-48a3-a6ae-25088321d3c6...
+2024-12-03 15:35:24,471 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,471 - INFO - number of orbitals:  54
+2024-12-03 15:35:24,471 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,471 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,471 - INFO - moving on ...
+2024-12-03 15:35:24,471 - INFO - task UUID: 24f12fad-130e-44fc-8b07-bc26c5a3d878...
+2024-12-03 15:35:24,472 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,472 - INFO - number of orbitals:  88
+2024-12-03 15:35:24,472 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,472 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,472 - INFO - moving on ...
+2024-12-03 15:35:24,472 - INFO - parsing ../problem_instances/problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json
+2024-12-03 15:35:24,472 - INFO - problem_instance UUID: 208f2e50-2b56-4e72-815a-cba5cec1264c
+2024-12-03 15:35:24,473 - INFO - problem_instance short name: h2_s_0
+2024-12-03 15:35:24,473 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 15:35:24,473 - INFO - task UUID: f2f09d9f-8328-4d4a-ba91-089f9e56bf0d...
+2024-12-03 15:35:24,474 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,474 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:35:24,474 - INFO - number of supporting files: 2
+2024-12-03 15:35:24,474 - INFO - supporting data file UUID: 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.
+2024-12-03 15:35:24,474 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz.
+2024-12-03 15:35:24,474 - INFO - assuming fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz is an FCIDUMP file.
+2024-12-03 15:35:24,481 - INFO - number of entries in Hamiltonian_features.csv:  109
+2024-12-03 15:35:24,481 - INFO - instance_data_object_uuid 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9 is already in the feature database.  Skipping it!
+2024-12-03 15:35:24,481 - INFO - supporting data file UUID: b28fc567-776a-49e9-b537-f885125f2e41.
+2024-12-03 15:35:24,481 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk.
+2024-12-03 15:35:24,481 - INFO - assuming h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 15:35:24,481 - INFO - task UUID: 3d5186f9-82b3-4de0-9bc1-242d7bdb678a...
+2024-12-03 15:35:24,482 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,483 - INFO - number of orbitals:  119
+2024-12-03 15:35:24,483 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,483 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,483 - INFO - moving on ...
+2024-12-03 15:35:24,483 - INFO - task UUID: ec0baf59-05f5-49df-b5e5-8f887d822a10...
+2024-12-03 15:35:24,484 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,484 - INFO - number of orbitals:  62
+2024-12-03 15:35:24,484 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,484 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,484 - INFO - moving on ...
+2024-12-03 15:35:24,484 - INFO - parsing ../problem_instances/problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json
+2024-12-03 15:35:24,484 - INFO - problem_instance UUID: bcc86483-2a7e-4271-b6fc-238ef5e682f6
+2024-12-03 15:35:24,484 - INFO - problem_instance short name: VO_0
+2024-12-03 15:35:24,484 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 15:35:24,484 - INFO - task UUID: 63c089b2-1940-4301-89d6-93ecc98c07f1...
+2024-12-03 15:35:24,485 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,485 - INFO - number of orbitals:  76
+2024-12-03 15:35:24,486 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,486 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,486 - INFO - moving on ...
+2024-12-03 15:35:24,486 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
+2024-12-03 15:35:24,486 - INFO - problem_instance UUID: 00043d56-ed63-4266-907c-99c95c51b9db
+2024-12-03 15:35:24,486 - INFO - problem_instance short name: planted_solution_0002
+2024-12-03 15:35:24,486 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 15:35:24,486 - INFO - task UUID: 0deae366-42de-4081-914d-db85c6b47168...
+2024-12-03 15:35:24,487 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,487 - INFO - number of orbitals:  69
+2024-12-03 15:35:24,487 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,487 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,487 - INFO - moving on ...
+2024-12-03 15:35:24,487 - INFO - parsing ../problem_instances/problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json
+2024-12-03 15:35:24,487 - INFO - problem_instance UUID: 18e1973e-d6cf-48d6-9ca4-c1af21ff7c98
+2024-12-03 15:35:24,487 - INFO - problem_instance short name: V_1
+2024-12-03 15:35:24,487 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 15:35:24,487 - INFO - task UUID: 6d0f8edd-507f-43d5-9960-9ad49532ee42...
+2024-12-03 15:35:24,488 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,489 - INFO - number of orbitals:  54
+2024-12-03 15:35:24,489 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,489 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,489 - INFO - moving on ...
+2024-12-03 15:35:24,489 - INFO - task UUID: 106deaf8-422f-4e06-bf25-6191abd6eecf...
+2024-12-03 15:35:24,490 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,490 - INFO - number of orbitals:  88
+2024-12-03 15:35:24,490 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,490 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,490 - INFO - moving on ...
+2024-12-03 15:35:24,490 - INFO - parsing ../problem_instances/problem_instance.ozone.9560107e-f1ad-4480-aa51-ef03edda6e19.json
+2024-12-03 15:35:24,490 - INFO - problem_instance UUID: 9560107e-f1ad-4480-aa51-ef03edda6e19
+2024-12-03 15:35:24,490 - INFO - problem_instance short name: ozone
+2024-12-03 15:35:24,490 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-03 15:35:24,490 - INFO - task UUID: 881f5275-83eb-470c-80fe-eebb7ced30e9...
+2024-12-03 15:35:24,490 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:35:24,491 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:35:24,491 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:35:24,492 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,492 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:35:24,492 - INFO - number of supporting files: 1
+2024-12-03 15:35:24,492 - INFO - supporting data file UUID: b0c72570-cf06-4ecc-ae64-52a65720c849.
+2024-12-03 15:35:24,492 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_cc-pvdz.b0c72570-cf06-4ecc-ae64-52a65720c849.gz.
+2024-12-03 15:35:24,492 - INFO - assuming FCIDUMP_g_ring_b_cc-pvdz.b0c72570-cf06-4ecc-ae64-52a65720c849.gz is an FCIDUMP file.
+2024-12-03 15:35:24,499 - INFO - number of entries in Hamiltonian_features.csv:  109
+2024-12-03 15:35:24,500 - INFO - instance_data_object_uuid b0c72570-cf06-4ecc-ae64-52a65720c849 is already in the feature database.  Skipping it!
+2024-12-03 15:35:24,500 - INFO - task UUID: e0de65ed-e45e-46e0-a57b-c6ad4efbdafe...
+2024-12-03 15:35:24,500 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:35:24,500 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:35:24,500 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:35:24,501 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,502 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:35:24,502 - INFO - number of supporting files: 1
+2024-12-03 15:35:24,502 - INFO - supporting data file UUID: 598f7475-c056-4a46-8d20-5159c73e5d02.
+2024-12-03 15:35:24,502 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz.
+2024-12-03 15:35:24,502 - INFO - assuming FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz is an FCIDUMP file.
+2024-12-03 15:35:24,509 - INFO - number of entries in Hamiltonian_features.csv:  109
+2024-12-03 15:35:24,509 - INFO - instance_data_object_uuid 598f7475-c056-4a46-8d20-5159c73e5d02 is already in the feature database.  Skipping it!
+2024-12-03 15:35:24,509 - INFO - task UUID: 6918e02b-1e04-40bf-a800-1c9ed100d261...
+2024-12-03 15:35:24,509 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:35:24,510 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:35:24,510 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:35:24,511 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,511 - INFO - number of orbitals:  90
+2024-12-03 15:35:24,512 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,512 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,512 - INFO - moving on ...
+2024-12-03 15:35:24,512 - INFO - task UUID: a2ad41b8-37bb-44e1-be3e-df1052952e9c...
+2024-12-03 15:35:24,512 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:35:24,512 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:35:24,512 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:35:24,513 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,514 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:35:24,514 - INFO - number of supporting files: 1
+2024-12-03 15:35:24,514 - INFO - supporting data file UUID: 1a42101c-3c00-4105-8ed3-9275bf0d18db.
+2024-12-03 15:35:24,514 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_cc-pvdz.1a42101c-3c00-4105-8ed3-9275bf0d18db.gz.
+2024-12-03 15:35:24,514 - INFO - assuming FCIDUMP_g_bent_b_cc-pvdz.1a42101c-3c00-4105-8ed3-9275bf0d18db.gz is an FCIDUMP file.
+2024-12-03 15:35:24,521 - INFO - number of entries in Hamiltonian_features.csv:  109
+2024-12-03 15:35:24,521 - INFO - instance_data_object_uuid 1a42101c-3c00-4105-8ed3-9275bf0d18db is already in the feature database.  Skipping it!
+2024-12-03 15:35:24,521 - INFO - task UUID: b4968ccd-6711-4173-8f80-f16094b3e0cd...
+2024-12-03 15:35:24,521 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:35:24,521 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:35:24,521 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:35:24,523 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,523 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:35:24,523 - INFO - number of supporting files: 1
+2024-12-03 15:35:24,523 - INFO - supporting data file UUID: 93698b08-3188-4961-b551-50ac2c1e62b3.
+2024-12-03 15:35:24,523 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz.
+2024-12-03 15:35:24,523 - INFO - assuming FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz is an FCIDUMP file.
+2024-12-03 15:35:24,530 - INFO - number of entries in Hamiltonian_features.csv:  109
+2024-12-03 15:35:24,530 - INFO - instance_data_object_uuid 93698b08-3188-4961-b551-50ac2c1e62b3 is already in the feature database.  Skipping it!
+2024-12-03 15:35:24,531 - INFO - task UUID: ee2925f1-a302-4c21-b33c-5cb30b10270f...
+2024-12-03 15:35:24,531 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:35:24,531 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:35:24,531 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:35:24,532 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,533 - INFO - number of orbitals:  90
+2024-12-03 15:35:24,533 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,533 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,533 - INFO - moving on ...
+2024-12-03 15:35:24,533 - INFO - parsing ../problem_instances/problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json
+2024-12-03 15:35:24,533 - INFO - problem_instance UUID: 0b91f99e-8de5-415d-a78e-f80e45d621ca
+2024-12-03 15:35:24,533 - INFO - problem_instance short name: TiO_0
+2024-12-03 15:35:24,533 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 15:35:24,533 - INFO - task UUID: 84aa9e2d-18e6-4689-9274-28e89ef44080...
+2024-12-03 15:35:24,534 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,534 - INFO - number of orbitals:  76
+2024-12-03 15:35:24,534 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,534 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,534 - INFO - moving on ...
+2024-12-03 15:35:24,535 - INFO - parsing ../problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json
+2024-12-03 15:35:24,535 - INFO - problem_instance UUID: b1c5ac4e-9b94-4e89-9557-da2026933172
+2024-12-03 15:35:24,535 - INFO - problem_instance short name: c2_h6_0
+2024-12-03 15:35:24,535 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 15:35:24,535 - INFO - task UUID: 15a25e30-cba9-4f63-80a6-ef95a8c79d41...
+2024-12-03 15:35:24,536 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,536 - INFO - number of orbitals:  58
+2024-12-03 15:35:24,536 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,536 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,536 - INFO - moving on ...
+2024-12-03 15:35:24,536 - INFO - parsing ../problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json
+2024-12-03 15:35:24,536 - INFO - problem_instance UUID: 674b572a-3d6d-4418-8cc2-4755d90367ee
+2024-12-03 15:35:24,536 - INFO - problem_instance short name: h3_c_s_h_0
+2024-12-03 15:35:24,536 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 15:35:24,536 - INFO - task UUID: ff159145-fd97-486b-bf16-fc766b362ea3...
+2024-12-03 15:35:24,537 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,538 - INFO - number of orbitals:  52
+2024-12-03 15:35:24,538 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,538 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,538 - INFO - moving on ...
+2024-12-03 15:35:24,538 - INFO - parsing ../problem_instances/problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
+2024-12-03 15:35:24,538 - INFO - problem_instance UUID: a8895776-3583-4884-fbc7-d6f9df21a7ac
+2024-12-03 15:35:24,538 - INFO - problem_instance short name: fe_red
+2024-12-03 15:35:24,538 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-03 15:35:24,538 - INFO - task UUID: 4970c526-817f-4c04-8d7e-797526d5948d...
+2024-12-03 15:35:24,538 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:35:24,538 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:35:24,538 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:35:24,539 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,540 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:35:24,540 - INFO - number of supporting files: 1
+2024-12-03 15:35:24,540 - INFO - supporting data file UUID: 79e71b3e-6364-4972-b4b3-07841fa8ba97.
+2024-12-03 15:35:24,540 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.gz.
+2024-12-03 15:35:24,540 - INFO - assuming fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.gz is an FCIDUMP file.
+2024-12-03 15:35:24,547 - INFO - number of entries in Hamiltonian_features.csv:  109
+2024-12-03 15:35:24,548 - INFO - instance_data_object_uuid 79e71b3e-6364-4972-b4b3-07841fa8ba97 is already in the feature database.  Skipping it!
+2024-12-03 15:35:24,548 - INFO - task UUID: d27fb590-4e90-4d5a-bdb8-37fbf22f528b...
+2024-12-03 15:35:24,548 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:35:24,548 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:35:24,548 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:35:24,549 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,550 - INFO - number of orbitals:  53
+2024-12-03 15:35:24,550 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,550 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,550 - INFO - moving on ...
+2024-12-03 15:35:24,550 - INFO - task UUID: a7cd2501-2f67-4fcd-b428-f6620f3596fe...
+2024-12-03 15:35:24,550 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:35:24,550 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:35:24,550 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:35:24,551 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,552 - INFO - number of orbitals:  58
+2024-12-03 15:35:24,552 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,552 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,552 - INFO - moving on ...
+2024-12-03 15:35:24,552 - INFO - task UUID: d3bcc63c-57ad-4346-8290-e36447186440...
+2024-12-03 15:35:24,552 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:35:24,552 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:35:24,552 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:35:24,553 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,554 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:35:24,554 - INFO - number of supporting files: 1
+2024-12-03 15:35:24,554 - INFO - supporting data file UUID: 379a0693-4ac3-4ff0-be33-7be3f6cad84f.
+2024-12-03 15:35:24,554 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.gz.
+2024-12-03 15:35:24,554 - INFO - assuming fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.gz is an FCIDUMP file.
+2024-12-03 15:35:24,561 - INFO - number of entries in Hamiltonian_features.csv:  109
+2024-12-03 15:35:24,561 - INFO - instance_data_object_uuid 379a0693-4ac3-4ff0-be33-7be3f6cad84f is already in the feature database.  Skipping it!
+2024-12-03 15:35:24,562 - INFO - task UUID: 41907f9f-923d-49e3-80a9-519962110ae7...
+2024-12-03 15:35:24,562 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:35:24,562 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:35:24,562 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:35:24,563 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,564 - INFO - number of orbitals:  54
+2024-12-03 15:35:24,564 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,564 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,564 - INFO - moving on ...
+2024-12-03 15:35:24,564 - INFO - task UUID: ad9ceeaf-d7be-46b7-95a9-15bfd33f5022...
+2024-12-03 15:35:24,564 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:35:24,564 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:35:24,564 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:35:24,565 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,566 - INFO - number of orbitals:  55
+2024-12-03 15:35:24,566 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,566 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,566 - INFO - moving on ...
+2024-12-03 15:35:24,566 - INFO - task UUID: adecdd92-73c7-416d-90da-b7a3da7ed50b...
+2024-12-03 15:35:24,566 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:35:24,566 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:35:24,566 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:35:24,567 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,568 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:35:24,568 - INFO - number of supporting files: 1
+2024-12-03 15:35:24,568 - INFO - supporting data file UUID: e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.
+2024-12-03 15:35:24,568 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.gz.
+2024-12-03 15:35:24,568 - INFO - assuming fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.gz is an FCIDUMP file.
+2024-12-03 15:35:24,575 - INFO - number of entries in Hamiltonian_features.csv:  109
+2024-12-03 15:35:24,575 - INFO - instance_data_object_uuid e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e is already in the feature database.  Skipping it!
+2024-12-03 15:35:24,575 - INFO - task UUID: 03c70feb-49b8-4113-831a-05e3ae55c66b...
+2024-12-03 15:35:24,575 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:35:24,575 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:35:24,575 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:35:24,576 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,577 - INFO - number of orbitals:  54
+2024-12-03 15:35:24,577 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,577 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,577 - INFO - moving on ...
+2024-12-03 15:35:24,577 - INFO - task UUID: 0e936335-6370-4587-92f0-02eafaf650ed...
+2024-12-03 15:35:24,577 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:35:24,577 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:35:24,578 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:35:24,579 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,579 - INFO - number of orbitals:  55
+2024-12-03 15:35:24,579 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,579 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,579 - INFO - moving on ...
+2024-12-03 15:35:24,579 - INFO - parsing ../problem_instances/problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json
+2024-12-03 15:35:24,580 - INFO - problem_instance UUID: c1e4c7dd-2dc4-4dd0-889d-fb34f602965a
+2024-12-03 15:35:24,580 - INFO - problem_instance short name: Ti_0
+2024-12-03 15:35:24,580 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 15:35:24,580 - INFO - task UUID: ab61c91a-68ea-401f-a3ad-392e83ee802e...
+2024-12-03 15:35:24,581 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,581 - INFO - number of orbitals:  54
+2024-12-03 15:35:24,581 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,581 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,581 - INFO - moving on ...
+2024-12-03 15:35:24,581 - INFO - task UUID: 0c023ffe-8453-4f5f-b29e-7863589fb191...
+2024-12-03 15:35:24,582 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,583 - INFO - number of orbitals:  88
+2024-12-03 15:35:24,583 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,583 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,583 - INFO - moving on ...
+2024-12-03 15:35:24,583 - INFO - parsing ../problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json
+2024-12-03 15:35:24,583 - INFO - problem_instance UUID: 3f141f05-532b-478d-b38a-2ae07baadc88
+2024-12-03 15:35:24,583 - INFO - problem_instance short name: na_cl_0
+2024-12-03 15:35:24,583 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 15:35:24,583 - INFO - task UUID: da831b60-89ce-4c01-96f9-c9f8a4512aab...
+2024-12-03 15:35:24,584 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,584 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:35:24,584 - INFO - number of supporting files: 2
+2024-12-03 15:35:24,584 - INFO - supporting data file UUID: cd31956d-bef5-4112-9959-510170644e72.
+2024-12-03 15:35:24,584 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz.
+2024-12-03 15:35:24,585 - INFO - assuming fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz is an FCIDUMP file.
+2024-12-03 15:35:24,591 - INFO - number of entries in Hamiltonian_features.csv:  109
+2024-12-03 15:35:24,591 - INFO - instance_data_object_uuid cd31956d-bef5-4112-9959-510170644e72 is already in the feature database.  Skipping it!
+2024-12-03 15:35:24,592 - INFO - supporting data file UUID: 54f78447-2f62-48c7-a584-037808c4e08c.
+2024-12-03 15:35:24,592 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk.
+2024-12-03 15:35:24,592 - INFO - assuming na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 15:35:24,592 - INFO - task UUID: a2f9649f-0f47-4a5d-a6a7-b0bebc848797...
+2024-12-03 15:35:24,593 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,593 - INFO - number of orbitals:  118
+2024-12-03 15:35:24,593 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,593 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,593 - INFO - moving on ...
+2024-12-03 15:35:24,593 - INFO - task UUID: 01ec60f7-d38a-4c33-a498-659a388e10ee...
+2024-12-03 15:35:24,594 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,594 - INFO - number of orbitals:  68
+2024-12-03 15:35:24,594 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,594 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,594 - INFO - moving on ...
+2024-12-03 15:35:24,594 - INFO - parsing ../problem_instances/problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json
+2024-12-03 15:35:24,595 - INFO - problem_instance UUID: e48e7467-1fcd-478b-a599-f4ce881c57b9
+2024-12-03 15:35:24,595 - INFO - problem_instance short name: li_f_0
+2024-12-03 15:35:24,595 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 15:35:24,595 - INFO - task UUID: 80043b93-039c-4d5a-abcb-84b8f25f7abb...
+2024-12-03 15:35:24,596 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,596 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:35:24,596 - INFO - number of supporting files: 2
+2024-12-03 15:35:24,596 - INFO - supporting data file UUID: 19cf5a4d-e90f-4ab1-a062-b20089724a63.
+2024-12-03 15:35:24,596 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz.
+2024-12-03 15:35:24,596 - INFO - assuming fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz is an FCIDUMP file.
+2024-12-03 15:35:24,603 - INFO - number of entries in Hamiltonian_features.csv:  109
+2024-12-03 15:35:24,603 - INFO - instance_data_object_uuid 19cf5a4d-e90f-4ab1-a062-b20089724a63 is already in the feature database.  Skipping it!
+2024-12-03 15:35:24,603 - INFO - supporting data file UUID: e04452b6-2617-4dd7-a493-1d3e5e02639a.
+2024-12-03 15:35:24,603 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk.
+2024-12-03 15:35:24,603 - INFO - assuming li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 15:35:24,603 - INFO - task UUID: 0485949f-722c-49ee-a748-eec54801f021...
+2024-12-03 15:35:24,604 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,604 - INFO - number of orbitals:  110
+2024-12-03 15:35:24,604 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,605 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,605 - INFO - moving on ...
+2024-12-03 15:35:24,605 - INFO - task UUID: b80345ff-5df9-4fb3-86ab-0a25188b296d...
+2024-12-03 15:35:24,606 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,606 - INFO - number of orbitals:  60
+2024-12-03 15:35:24,606 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,606 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,606 - INFO - moving on ...
+2024-12-03 15:35:24,606 - INFO - parsing ../problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json
+2024-12-03 15:35:24,606 - INFO - problem_instance UUID: 7ca1486c-06a5-47c1-b8ab-eab491ffc68b
+2024-12-03 15:35:24,606 - INFO - problem_instance short name: c_h2_singlet_0
+2024-12-03 15:35:24,606 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 15:35:24,606 - INFO - task UUID: 5f0ac7ac-1dcc-46a6-bfa0-6e76c73a0bdd...
+2024-12-03 15:35:24,607 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,607 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:35:24,608 - INFO - number of supporting files: 2
+2024-12-03 15:35:24,608 - INFO - supporting data file UUID: 290cfb48-dbdd-4915-bbaf-b0bc69fa070c.
+2024-12-03 15:35:24,608 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz.
+2024-12-03 15:35:24,608 - INFO - assuming fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz is an FCIDUMP file.
+2024-12-03 15:35:24,614 - INFO - number of entries in Hamiltonian_features.csv:  109
+2024-12-03 15:35:24,615 - INFO - instance_data_object_uuid 290cfb48-dbdd-4915-bbaf-b0bc69fa070c is already in the feature database.  Skipping it!
+2024-12-03 15:35:24,615 - INFO - supporting data file UUID: c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.
+2024-12-03 15:35:24,615 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk.
+2024-12-03 15:35:24,615 - INFO - assuming c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 15:35:24,615 - INFO - task UUID: 6a16e45d-545d-4827-9617-3c83fb323a97...
+2024-12-03 15:35:24,616 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,616 - INFO - number of orbitals:  115
+2024-12-03 15:35:24,616 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,616 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,616 - INFO - moving on ...
+2024-12-03 15:35:24,616 - INFO - task UUID: 8fa0ddcf-9b98-4144-8250-522f38c28b02...
+2024-12-03 15:35:24,617 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,618 - INFO - number of orbitals:  58
+2024-12-03 15:35:24,618 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,618 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,618 - INFO - moving on ...
+2024-12-03 15:35:24,618 - INFO - parsing ../problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
+2024-12-03 15:35:24,618 - INFO - problem_instance UUID: dc8bdc56-5ebd-4996-6b81-81b1a06d8c76
+2024-12-03 15:35:24,618 - INFO - problem_instance short name: blue_dimer
+2024-12-03 15:35:24,618 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-03 15:35:24,618 - INFO - task UUID: 9da97ef6-4bad-4c82-8576-9b8e539a7ba8...
+2024-12-03 15:35:24,618 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:35:24,618 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:35:24,618 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:35:24,619 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,620 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:35:24,620 - INFO - number of supporting files: 1
+2024-12-03 15:35:24,620 - INFO - supporting data file UUID: 46967cfc-d867-40e8-bef0-9655c46cef29.
+2024-12-03 15:35:24,620 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz.
+2024-12-03 15:35:24,620 - INFO - assuming fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz is an FCIDUMP file.
+2024-12-03 15:35:24,627 - INFO - number of entries in Hamiltonian_features.csv:  109
+2024-12-03 15:35:24,627 - INFO - instance_data_object_uuid 46967cfc-d867-40e8-bef0-9655c46cef29 is already in the feature database.  Skipping it!
+2024-12-03 15:35:24,628 - INFO - task UUID: f20db1b1-86e3-4ddf-96ff-a6d37f331935...
+2024-12-03 15:35:24,628 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:35:24,628 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:35:24,628 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:35:24,629 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,630 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:35:24,630 - INFO - number of supporting files: 1
+2024-12-03 15:35:24,630 - INFO - supporting data file UUID: 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.
+2024-12-03 15:35:24,630 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz.
+2024-12-03 15:35:24,630 - INFO - assuming fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz is an FCIDUMP file.
+2024-12-03 15:35:24,636 - INFO - number of entries in Hamiltonian_features.csv:  109
+2024-12-03 15:35:24,637 - INFO - instance_data_object_uuid 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5 is already in the feature database.  Skipping it!
+2024-12-03 15:35:24,637 - INFO - task UUID: 742be33c-0982-4b06-b324-1d86242e28d9...
+2024-12-03 15:35:24,637 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:35:24,637 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:35:24,637 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:35:24,638 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,639 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:35:24,639 - INFO - number of supporting files: 1
+2024-12-03 15:35:24,639 - INFO - supporting data file UUID: 7db0f859-073f-46af-9325-016a67229a4b.
+2024-12-03 15:35:24,639 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz.
+2024-12-03 15:35:24,639 - INFO - assuming fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz is an FCIDUMP file.
+2024-12-03 15:35:24,646 - INFO - number of entries in Hamiltonian_features.csv:  109
+2024-12-03 15:35:24,646 - INFO - instance_data_object_uuid 7db0f859-073f-46af-9325-016a67229a4b is already in the feature database.  Skipping it!
+2024-12-03 15:35:24,646 - INFO - task UUID: 3b49563d-948a-4ecb-84a0-d3c0c2c0d217...
+2024-12-03 15:35:24,646 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:35:24,647 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:35:24,647 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:35:24,648 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,649 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:35:24,649 - INFO - number of supporting files: 1
+2024-12-03 15:35:24,649 - INFO - supporting data file UUID: 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.
+2024-12-03 15:35:24,649 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz.
+2024-12-03 15:35:24,649 - INFO - assuming fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz is an FCIDUMP file.
+2024-12-03 15:35:24,656 - INFO - number of entries in Hamiltonian_features.csv:  109
+2024-12-03 15:35:24,656 - INFO - instance_data_object_uuid 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b is already in the feature database.  Skipping it!
+2024-12-03 15:35:24,656 - INFO - task UUID: 950da653-13ce-4cd7-95d8-5045ab03d4bc...
+2024-12-03 15:35:24,656 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:35:24,656 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:35:24,657 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:35:24,658 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,658 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:35:24,658 - INFO - number of supporting files: 1
+2024-12-03 15:35:24,658 - INFO - supporting data file UUID: a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.
+2024-12-03 15:35:24,659 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz.
+2024-12-03 15:35:24,659 - INFO - assuming fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz is an FCIDUMP file.
+2024-12-03 15:35:24,665 - INFO - number of entries in Hamiltonian_features.csv:  109
+2024-12-03 15:35:24,666 - INFO - instance_data_object_uuid a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae is already in the feature database.  Skipping it!
+2024-12-03 15:35:24,666 - INFO - task UUID: 13821f5c-78a6-485c-9006-a17a234cde9f...
+2024-12-03 15:35:24,666 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:35:24,666 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:35:24,666 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:35:24,667 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,668 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:35:24,668 - INFO - number of supporting files: 1
+2024-12-03 15:35:24,668 - INFO - supporting data file UUID: d9707874-28d5-48b6-824e-a2e6c8753437.
+2024-12-03 15:35:24,668 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz.
+2024-12-03 15:35:24,668 - INFO - assuming fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz is an FCIDUMP file.
+2024-12-03 15:35:24,675 - INFO - number of entries in Hamiltonian_features.csv:  109
+2024-12-03 15:35:24,675 - INFO - instance_data_object_uuid d9707874-28d5-48b6-824e-a2e6c8753437 is already in the feature database.  Skipping it!
+2024-12-03 15:35:24,676 - INFO - task UUID: 765594e5-44ac-41a2-89a7-f2ac03536379...
+2024-12-03 15:35:24,676 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:35:24,676 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:35:24,676 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:35:24,677 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,677 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:35:24,678 - INFO - number of supporting files: 1
+2024-12-03 15:35:24,678 - INFO - supporting data file UUID: 727ab190-e399-4bb6-a9b3-20ae57789bac.
+2024-12-03 15:35:24,678 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz.
+2024-12-03 15:35:24,678 - INFO - assuming fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz is an FCIDUMP file.
+2024-12-03 15:35:24,685 - INFO - number of entries in Hamiltonian_features.csv:  109
+2024-12-03 15:35:24,685 - INFO - instance_data_object_uuid 727ab190-e399-4bb6-a9b3-20ae57789bac is already in the feature database.  Skipping it!
+2024-12-03 15:35:24,685 - INFO - task UUID: 858b9683-fc6c-4ebe-8c33-27f0d848f24f...
+2024-12-03 15:35:24,685 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:35:24,685 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:35:24,685 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:35:24,687 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,688 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:35:24,688 - INFO - number of supporting files: 1
+2024-12-03 15:35:24,688 - INFO - supporting data file UUID: e986eb83-6b9d-439e-85ca-a9b931eef4a2.
+2024-12-03 15:35:24,688 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz.
+2024-12-03 15:35:24,688 - INFO - assuming fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz is an FCIDUMP file.
+2024-12-03 15:35:24,695 - INFO - number of entries in Hamiltonian_features.csv:  109
+2024-12-03 15:35:24,696 - INFO - instance_data_object_uuid e986eb83-6b9d-439e-85ca-a9b931eef4a2 is already in the feature database.  Skipping it!
+2024-12-03 15:35:24,696 - INFO - task UUID: 1a013e9f-7eab-4a1b-b486-1d9e2d99e754...
+2024-12-03 15:35:24,696 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:35:24,696 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:35:24,696 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:35:24,697 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,698 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:35:24,698 - INFO - number of supporting files: 1
+2024-12-03 15:35:24,698 - INFO - supporting data file UUID: 6bf3207c-664b-4ed3-8e74-82b42e277234.
+2024-12-03 15:35:24,698 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz.
+2024-12-03 15:35:24,698 - INFO - assuming fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz is an FCIDUMP file.
+2024-12-03 15:35:24,705 - INFO - number of entries in Hamiltonian_features.csv:  109
+2024-12-03 15:35:24,705 - INFO - instance_data_object_uuid 6bf3207c-664b-4ed3-8e74-82b42e277234 is already in the feature database.  Skipping it!
+2024-12-03 15:35:24,706 - INFO - task UUID: 001a0d11-165a-49c5-a334-643023029f40...
+2024-12-03 15:35:24,706 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:35:24,706 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:35:24,706 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:35:24,707 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,708 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:35:24,708 - INFO - number of supporting files: 1
+2024-12-03 15:35:24,708 - INFO - supporting data file UUID: fb3ecfad-6450-423e-aa58-d5cddab6f0f6.
+2024-12-03 15:35:24,708 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz.
+2024-12-03 15:35:24,708 - INFO - assuming fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz is an FCIDUMP file.
+2024-12-03 15:35:24,715 - INFO - number of entries in Hamiltonian_features.csv:  109
+2024-12-03 15:35:24,715 - INFO - instance_data_object_uuid fb3ecfad-6450-423e-aa58-d5cddab6f0f6 is already in the feature database.  Skipping it!
+2024-12-03 15:35:24,715 - INFO - task UUID: 1c9508e3-b9fe-44f1-ae58-c6339ef43f47...
+2024-12-03 15:35:24,715 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:35:24,715 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:35:24,715 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:35:24,717 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,717 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:35:24,717 - INFO - number of supporting files: 1
+2024-12-03 15:35:24,717 - INFO - supporting data file UUID: dc406285-bac1-4b99-afbf-06728b7d699b.
+2024-12-03 15:35:24,718 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz.
+2024-12-03 15:35:24,718 - INFO - assuming fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz is an FCIDUMP file.
+2024-12-03 15:35:24,725 - INFO - number of entries in Hamiltonian_features.csv:  109
+2024-12-03 15:35:24,725 - INFO - instance_data_object_uuid dc406285-bac1-4b99-afbf-06728b7d699b is already in the feature database.  Skipping it!
+2024-12-03 15:35:24,725 - INFO - task UUID: 6713517a-ab65-4381-aae1-0839dcd6c1a0...
+2024-12-03 15:35:24,725 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 15:35:24,725 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 15:35:24,726 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 15:35:24,727 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,727 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:35:24,728 - INFO - number of supporting files: 1
+2024-12-03 15:35:24,728 - INFO - supporting data file UUID: af9d6a83-7898-4c13-80eb-a83a533ebf2d.
+2024-12-03 15:35:24,728 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz.
+2024-12-03 15:35:24,728 - INFO - assuming fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz is an FCIDUMP file.
+2024-12-03 15:35:24,735 - INFO - number of entries in Hamiltonian_features.csv:  109
+2024-12-03 15:35:24,735 - INFO - instance_data_object_uuid af9d6a83-7898-4c13-80eb-a83a533ebf2d is already in the feature database.  Skipping it!
+2024-12-03 15:35:24,735 - INFO - parsing ../problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json
+2024-12-03 15:35:24,735 - INFO - problem_instance UUID: edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76
+2024-12-03 15:35:24,735 - INFO - problem_instance short name: na2_0
+2024-12-03 15:35:24,735 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 15:35:24,735 - INFO - task UUID: 4fb7e994-8e7a-4acd-86d4-bb52db824cfc...
+2024-12-03 15:35:24,737 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,737 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:35:24,737 - INFO - number of supporting files: 2
+2024-12-03 15:35:24,737 - INFO - supporting data file UUID: 4ceb8edc-937e-4cb6-9e42-51b6760b2557.
+2024-12-03 15:35:24,737 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz.
+2024-12-03 15:35:24,737 - INFO - assuming fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz is an FCIDUMP file.
+2024-12-03 15:35:24,745 - INFO - number of entries in Hamiltonian_features.csv:  109
+2024-12-03 15:35:24,745 - INFO - instance_data_object_uuid 4ceb8edc-937e-4cb6-9e42-51b6760b2557 is already in the feature database.  Skipping it!
+2024-12-03 15:35:24,745 - INFO - supporting data file UUID: 2014a3d7-1779-4d85-810f-ab908557987f.
+2024-12-03 15:35:24,745 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk.
+2024-12-03 15:35:24,745 - INFO - assuming na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 15:35:24,745 - INFO - task UUID: f96de7fe-5c88-4083-8c48-72bc094cccfd...
+2024-12-03 15:35:24,747 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,747 - INFO - number of orbitals:  118
+2024-12-03 15:35:24,747 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,747 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,747 - INFO - moving on ...
+2024-12-03 15:35:24,747 - INFO - task UUID: 620e9ff4-07bf-4767-9237-d39aa659b8e5...
+2024-12-03 15:35:24,748 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,748 - INFO - number of orbitals:  68
+2024-12-03 15:35:24,748 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,749 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,749 - INFO - moving on ...
+2024-12-03 15:35:24,749 - INFO - parsing ../problem_instances/problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json
+2024-12-03 15:35:24,749 - INFO - problem_instance UUID: 02a8c4e9-9d15-4742-b4cc-7f47f69da0e5
+2024-12-03 15:35:24,749 - INFO - problem_instance short name: Cr_1
+2024-12-03 15:35:24,749 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 15:35:24,749 - INFO - task UUID: b24b71b9-971a-4aca-9fc0-7198d16ca9ed...
+2024-12-03 15:35:24,750 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,750 - INFO - number of orbitals:  54
+2024-12-03 15:35:24,750 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,750 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,750 - INFO - moving on ...
+2024-12-03 15:35:24,750 - INFO - task UUID: e604a906-55fa-4b3f-bf17-c24a30312b84...
+2024-12-03 15:35:24,751 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,752 - INFO - number of orbitals:  135
+2024-12-03 15:35:24,752 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,752 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,752 - INFO - moving on ...
+2024-12-03 15:35:24,752 - INFO - task UUID: f4b120e9-acd0-4c7c-89e2-cc082f52f5cf...
+2024-12-03 15:35:24,753 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,753 - INFO - number of orbitals:  88
+2024-12-03 15:35:24,753 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,753 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,753 - INFO - moving on ...
+2024-12-03 15:35:24,753 - INFO - parsing ../problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-03 15:35:24,754 - INFO - problem_instance UUID: 0e393c20-3915-42b9-a8aa-29bf53548269
+2024-12-03 15:35:24,754 - INFO - problem_instance short name: cl2_0
+2024-12-03 15:35:24,754 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 15:35:24,754 - INFO - task UUID: c01649e2-8c5c-4827-a037-1ede2159e558...
+2024-12-03 15:35:24,755 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,755 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:35:24,755 - INFO - number of supporting files: 2
+2024-12-03 15:35:24,755 - INFO - supporting data file UUID: 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.
+2024-12-03 15:35:24,755 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz.
+2024-12-03 15:35:24,755 - INFO - assuming fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz is an FCIDUMP file.
+2024-12-03 15:35:24,763 - INFO - number of entries in Hamiltonian_features.csv:  109
+2024-12-03 15:35:24,763 - INFO - instance_data_object_uuid 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52 is already in the feature database.  Skipping it!
+2024-12-03 15:35:24,763 - INFO - supporting data file UUID: 5277b7f4-854c-45a4-a98e-95db9b40c071.
+2024-12-03 15:35:24,763 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk.
+2024-12-03 15:35:24,763 - INFO - assuming cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 15:35:24,763 - INFO - task UUID: 214bb702-d7bc-4141-8cf3-f6979ba0f67a...
+2024-12-03 15:35:24,765 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,765 - INFO - number of orbitals:  118
+2024-12-03 15:35:24,765 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,765 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,765 - INFO - moving on ...
+2024-12-03 15:35:24,765 - INFO - task UUID: 35e4c771-0f4f-4413-b42f-132f1e606cb0...
+2024-12-03 15:35:24,766 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,767 - INFO - number of orbitals:  68
+2024-12-03 15:35:24,767 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,767 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,767 - INFO - moving on ...
+2024-12-03 15:35:24,767 - INFO - parsing ../problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json
+2024-12-03 15:35:24,767 - INFO - problem_instance UUID: 0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57
+2024-12-03 15:35:24,767 - INFO - problem_instance short name: p_h3_0
+2024-12-03 15:35:24,767 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 15:35:24,767 - INFO - task UUID: af399f2b-a4f8-4fec-aca2-7c126ed989a5...
+2024-12-03 15:35:24,768 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,768 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:35:24,769 - INFO - number of supporting files: 2
+2024-12-03 15:35:24,769 - INFO - supporting data file UUID: 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.
+2024-12-03 15:35:24,769 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz.
+2024-12-03 15:35:24,769 - INFO - assuming fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz is an FCIDUMP file.
+2024-12-03 15:35:24,776 - INFO - number of entries in Hamiltonian_features.csv:  109
+2024-12-03 15:35:24,777 - INFO - instance_data_object_uuid 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1 is already in the feature database.  Skipping it!
+2024-12-03 15:35:24,777 - INFO - supporting data file UUID: e7dafb07-2975-4414-9924-2f8037778aee.
+2024-12-03 15:35:24,777 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk.
+2024-12-03 15:35:24,777 - INFO - assuming p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 15:35:24,777 - INFO - task UUID: 819ff18a-5aad-46df-83ef-bd209e44936b...
+2024-12-03 15:35:24,778 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,779 - INFO - number of orbitals:  76
+2024-12-03 15:35:24,779 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:35:24,779 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:35:24,779 - INFO - moving on ...
+2024-12-03 15:35:24,779 - INFO - parsing ../problem_instances/problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json
+2024-12-03 15:35:24,779 - INFO - problem_instance UUID: 9fbd9b4c-5ea9-4095-af7b-7d4491399e42
+2024-12-03 15:35:24,779 - INFO - problem_instance short name: c2_h4_0
+2024-12-03 15:35:24,779 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 15:35:24,779 - INFO - task UUID: 26423f2e-e3e1-4bbb-b2ff-52bdae87d65b...
+2024-12-03 15:35:24,780 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:35:24,780 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:35:24,780 - INFO - number of supporting files: 2
+2024-12-03 15:35:24,780 - INFO - supporting data file UUID: 40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.
+2024-12-03 15:35:24,780 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h4_cc-pVDZ.40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.gz.
+2024-12-03 15:35:24,781 - INFO - assuming fcidump.c2_h4_cc-pVDZ.40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.gz is an FCIDUMP file.
+2024-12-03 15:35:24,787 - INFO - number of entries in Hamiltonian_features.csv:  109
+2024-12-03 15:35:24,788 - INFO - did NOT find instance_data_object_uuid 40035d66-75b8-4b6e-95e5-8b1a3ff1a61d in database.
+2024-12-03 15:35:24,788 - INFO - Processing instance_data_object_uuid 40035d66-75b8-4b6e-95e5-8b1a3ff1a61d ...
+2024-12-03 15:35:24,788 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h4_cc-pVDZ.40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.gz...
+2024-12-03 15:35:24,833 - INFO - Connected (version 2.0, client 0)
+2024-12-03 15:35:25,384 - INFO - Authentication (publickey) successful!
+2024-12-03 15:35:25,401 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 15:35:25,647 - INFO - [chan 0] sftp session closed.
+2024-12-03 15:35:25,648 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 15:35:25,648 - INFO - decompressing file fcidump.c2_h4_cc-pVDZ.40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.gz...
+2024-12-03 15:35:25,803 - INFO - this script has been running for 5.56 hours.
+2024-12-03 15:35:25,804 - INFO - ===============================================
+2024-12-03 15:35:25,804 - INFO - calculating Hamiltonian features...
+2024-12-03 15:35:25,804 - INFO - reading data from fcidump.c2_h4_cc-pVDZ.40035d66-75b8-4b6e-95e5-8b1a3ff1a61d
+2024-12-03 15:35:26,854 - INFO - finished reading FCIDUMP data.
+2024-12-03 15:35:26,854 - INFO - data['NORB']: 48
+2024-12-03 15:35:26,854 - INFO - len(data['H1']): 48
+2024-12-03 15:35:26,854 - INFO - ao2mo.restore...
+2024-12-03 15:35:26,862 - INFO - done.
+2024-12-03 15:35:26,862 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 15:35:26,863 - INFO - done.
+2024-12-03 15:35:26,863 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 15:41:42,945 - INFO - done.
+2024-12-03 15:41:42,945 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 15:41:58,360 - INFO - done.
+2024-12-03 15:41:58,360 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 15:41:59,659 - INFO - done.
+2024-12-03 15:41:59,659 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 15:42:00,642 - INFO - done.
+2024-12-03 15:42:00,643 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 15:42:00,644 - INFO - done.
+2024-12-03 15:42:00,645 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 15:42:00,646 - INFO - done.
+2024-12-03 15:42:00,885 - INFO - Hamiltonian features calculation run time (seconds): 395.081309
+2024-12-03 15:42:00,888 - INFO - wrote df_eigs to file: df_eigs.40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.bin
+2024-12-03 15:42:00,888 - INFO - deleting file fcidump.c2_h4_cc-pVDZ.40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.
+2024-12-03 15:42:00,891 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 15:42:00,899 - INFO - this script has been running for 5.67 hours.
+2024-12-03 15:42:00,900 - INFO - supporting data file UUID: f563c847-e680-4452-8320-aa3b4e8aa3b7.
+2024-12-03 15:42:00,901 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h4_cc-pVDZ.f563c847-e680-4452-8320-aa3b4e8aa3b7.chk.
+2024-12-03 15:42:00,902 - INFO - assuming c2_h4_cc-pVDZ.f563c847-e680-4452-8320-aa3b4e8aa3b7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 15:42:00,903 - INFO - task UUID: 9757b7c2-d420-4ebb-8da7-38238951a5ca...
+2024-12-03 15:42:00,906 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:42:00,907 - INFO - number of orbitals:  116
+2024-12-03 15:42:00,908 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:42:00,909 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:42:00,909 - INFO - moving on ...
+2024-12-03 15:42:00,910 - INFO - parsing ../problem_instances/problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json
+2024-12-03 15:42:00,911 - INFO - problem_instance UUID: 11c8be98-d9c9-40ea-8d88-ea8c555028f6
+2024-12-03 15:42:00,911 - INFO - problem_instance short name: Mn_1
+2024-12-03 15:42:00,912 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 15:42:00,912 - INFO - task UUID: 9d82f7d4-165d-4499-8add-361a770d1d44...
+2024-12-03 15:42:00,913 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:42:00,914 - INFO - number of orbitals:  54
+2024-12-03 15:42:00,914 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:42:00,914 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:42:00,914 - INFO - moving on ...
+2024-12-03 15:42:00,914 - INFO - task UUID: 29eecba9-3d4d-4672-8b19-475f53b2f1be...
+2024-12-03 15:42:00,915 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:42:00,916 - INFO - number of orbitals:  88
+2024-12-03 15:42:00,916 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:42:00,916 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:42:00,916 - INFO - moving on ...
+2024-12-03 15:42:00,916 - INFO - parsing ../problem_instances/problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json
+2024-12-03 15:42:00,916 - INFO - problem_instance UUID: 55d0ed82-0560-4448-8459-c2ba00654d9d
+2024-12-03 15:42:00,916 - INFO - problem_instance short name: FeO_0
+2024-12-03 15:42:00,916 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 15:42:00,916 - INFO - task UUID: b8344eb5-f574-4198-b917-8312240ba288...
+2024-12-03 15:42:00,917 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:42:00,918 - INFO - number of orbitals:  76
+2024-12-03 15:42:00,918 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:42:00,918 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:42:00,918 - INFO - moving on ...
+2024-12-03 15:42:00,918 - INFO - parsing ../problem_instances/problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json
+2024-12-03 15:42:00,918 - INFO - problem_instance UUID: f90280cc-c860-4ff1-a9ec-4841cec989f7
+2024-12-03 15:42:00,918 - INFO - problem_instance short name: c_s_0
+2024-12-03 15:42:00,918 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 15:42:00,918 - INFO - task UUID: 886855d3-f1a7-4004-a736-417360e81d0a...
+2024-12-03 15:42:00,919 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:42:00,919 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:42:00,919 - INFO - number of supporting files: 2
+2024-12-03 15:42:00,919 - INFO - supporting data file UUID: 1c5f7390-3d26-4730-addd-b0fbd7591169.
+2024-12-03 15:42:00,919 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz.
+2024-12-03 15:42:00,919 - INFO - assuming fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz is an FCIDUMP file.
+2024-12-03 15:42:00,926 - INFO - number of entries in Hamiltonian_features.csv:  110
+2024-12-03 15:42:00,927 - INFO - instance_data_object_uuid 1c5f7390-3d26-4730-addd-b0fbd7591169 is already in the feature database.  Skipping it!
+2024-12-03 15:42:00,927 - INFO - supporting data file UUID: 402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.
+2024-12-03 15:42:00,927 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk.
+2024-12-03 15:42:00,927 - INFO - assuming c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 15:42:00,927 - INFO - task UUID: 57830810-1133-4c19-9a19-30183dd86a9f...
+2024-12-03 15:42:00,928 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:42:00,928 - INFO - number of orbitals:  64
+2024-12-03 15:42:00,928 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:42:00,928 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:42:00,928 - INFO - moving on ...
+2024-12-03 15:42:00,928 - INFO - parsing ../problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-03 15:42:00,929 - INFO - problem_instance UUID: c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7
+2024-12-03 15:42:00,929 - INFO - problem_instance short name: Sc_1
+2024-12-03 15:42:00,929 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 15:42:00,929 - INFO - task UUID: ca6f7678-0952-4fe4-83fe-c4455a682132...
+2024-12-03 15:42:00,930 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:42:00,931 - INFO - number of orbitals:  54
+2024-12-03 15:42:00,931 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:42:00,931 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:42:00,931 - INFO - moving on ...
+2024-12-03 15:42:00,931 - INFO - task UUID: 10119019-eea2-45c9-a748-e206780c4235...
+2024-12-03 15:42:00,932 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:42:00,933 - INFO - number of orbitals:  135
+2024-12-03 15:42:00,933 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:42:00,933 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:42:00,933 - INFO - moving on ...
+2024-12-03 15:42:00,933 - INFO - task UUID: 78d5e5ba-0b2c-4cfe-92c5-f1c749150015...
+2024-12-03 15:42:00,934 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:42:00,935 - INFO - number of orbitals:  88
+2024-12-03 15:42:00,935 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:42:00,935 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:42:00,935 - INFO - moving on ...
+2024-12-03 15:42:00,935 - INFO - parsing ../problem_instances/problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json
+2024-12-03 15:42:00,935 - INFO - problem_instance UUID: ea2e13c5-6d80-466e-bd6b-6289e10ed82b
+2024-12-03 15:42:00,935 - INFO - problem_instance short name: h_o_cl_0
+2024-12-03 15:42:00,935 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 15:42:00,936 - INFO - task UUID: bd44e482-057d-42c3-a052-cbd952fa8025...
+2024-12-03 15:42:00,937 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:42:00,937 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:42:00,937 - INFO - number of supporting files: 2
+2024-12-03 15:42:00,937 - INFO - supporting data file UUID: 95dec49b-7d4e-4889-9e31-97e21db7b329.
+2024-12-03 15:42:00,937 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz.
+2024-12-03 15:42:00,938 - INFO - assuming fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz is an FCIDUMP file.
+2024-12-03 15:42:00,947 - INFO - number of entries in Hamiltonian_features.csv:  110
+2024-12-03 15:42:00,948 - INFO - instance_data_object_uuid 95dec49b-7d4e-4889-9e31-97e21db7b329 is already in the feature database.  Skipping it!
+2024-12-03 15:42:00,948 - INFO - supporting data file UUID: aa593c42-1dff-4302-b3f6-85eb6945f108.
+2024-12-03 15:42:00,948 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk.
+2024-12-03 15:42:00,948 - INFO - assuming h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 15:42:00,948 - INFO - task UUID: fea4b4a2-64a1-45c3-a760-83aec702bdca...
+2024-12-03 15:42:00,950 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:42:00,950 - INFO - number of orbitals:  78
+2024-12-03 15:42:00,950 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 15:42:00,950 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 15:42:00,950 - INFO - moving on ...
+2024-12-03 15:42:00,950 - INFO - parsing ../problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json
+2024-12-03 15:42:00,950 - INFO - problem_instance UUID: 379781b8-5732-492e-9fca-6fad3fc3692a
+2024-12-03 15:42:00,950 - INFO - problem_instance short name: c_h3_cl_0
+2024-12-03 15:42:00,950 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 15:42:00,950 - INFO - task UUID: 0667179a-19eb-44b9-a544-dae8793fdc3f...
+2024-12-03 15:42:00,952 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 15:42:00,952 - INFO - attempting to process the Hamiltonian...
+2024-12-03 15:42:00,952 - INFO - number of supporting files: 2
+2024-12-03 15:42:00,952 - INFO - supporting data file UUID: 80298b55-8915-462f-8f20-e4332c94ed41.
+2024-12-03 15:42:00,952 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h3_cl_cc-pVDZ.80298b55-8915-462f-8f20-e4332c94ed41.gz.
+2024-12-03 15:42:00,952 - INFO - assuming fcidump.c_h3_cl_cc-pVDZ.80298b55-8915-462f-8f20-e4332c94ed41.gz is an FCIDUMP file.
+2024-12-03 15:42:00,962 - INFO - number of entries in Hamiltonian_features.csv:  110
+2024-12-03 15:42:00,962 - INFO - did NOT find instance_data_object_uuid 80298b55-8915-462f-8f20-e4332c94ed41 in database.
+2024-12-03 15:42:00,962 - INFO - Processing instance_data_object_uuid 80298b55-8915-462f-8f20-e4332c94ed41 ...
+2024-12-03 15:42:00,963 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h3_cl_cc-pVDZ.80298b55-8915-462f-8f20-e4332c94ed41.gz...
+2024-12-03 15:42:01,008 - INFO - Connected (version 2.0, client 0)
+2024-12-03 15:42:01,760 - INFO - Authentication (publickey) successful!
+2024-12-03 15:42:01,785 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 15:42:02,675 - INFO - [chan 0] sftp session closed.
+2024-12-03 15:42:02,675 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 15:42:02,676 - INFO - decompressing file fcidump.c_h3_cl_cc-pVDZ.80298b55-8915-462f-8f20-e4332c94ed41.gz...
+2024-12-03 15:42:03,141 - INFO - this script has been running for 5.67 hours.
+2024-12-03 15:42:03,141 - INFO - ===============================================
+2024-12-03 15:42:03,141 - INFO - calculating Hamiltonian features...
+2024-12-03 15:42:03,141 - INFO - reading data from fcidump.c_h3_cl_cc-pVDZ.80298b55-8915-462f-8f20-e4332c94ed41
+2024-12-03 15:42:06,527 - INFO - finished reading FCIDUMP data.
+2024-12-03 15:42:06,528 - INFO - data['NORB']: 47
+2024-12-03 15:42:06,528 - INFO - len(data['H1']): 47
+2024-12-03 15:42:06,528 - INFO - ao2mo.restore...
+2024-12-03 15:42:06,535 - INFO - done.
+2024-12-03 15:42:06,536 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 15:42:06,536 - INFO - done.
+2024-12-03 15:42:06,536 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 16:00:51,710 - INFO - done.
+2024-12-03 16:00:51,710 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 16:01:59,645 - INFO - done.
+2024-12-03 16:01:59,645 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 16:02:06,744 - INFO - done.
+2024-12-03 16:02:06,745 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 16:02:07,534 - INFO - done.
+2024-12-03 16:02:07,535 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 16:02:07,536 - INFO - done.
+2024-12-03 16:02:07,536 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 16:02:07,537 - INFO - done.
+2024-12-03 16:02:08,225 - INFO - Hamiltonian features calculation run time (seconds): 1205.083315
+2024-12-03 16:02:08,227 - INFO - wrote df_eigs to file: df_eigs.80298b55-8915-462f-8f20-e4332c94ed41.bin
+2024-12-03 16:02:08,227 - INFO - deleting file fcidump.c_h3_cl_cc-pVDZ.80298b55-8915-462f-8f20-e4332c94ed41.
+2024-12-03 16:02:08,237 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 16:02:08,243 - INFO - this script has been running for 6.00 hours.
+2024-12-03 16:02:08,244 - INFO - supporting data file UUID: a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.
+2024-12-03 16:02:08,244 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h3_cl_cc-pVDZ.a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.chk.
+2024-12-03 16:02:08,245 - INFO - assuming c_h3_cl_cc-pVDZ.a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 16:02:08,245 - INFO - task UUID: ae315bef-f3c6-4c84-93c5-0d8ab510ece3...
+2024-12-03 16:02:08,247 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:02:08,248 - INFO - number of orbitals:  106
+2024-12-03 16:02:08,248 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 16:02:08,249 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 16:02:08,249 - INFO - moving on ...
+2024-12-03 16:02:08,249 - INFO - parsing ../problem_instances/problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json
+2024-12-03 16:02:08,250 - INFO - problem_instance UUID: 162f41da-af43-427c-a8bc-ae9fa97ace95
+2024-12-03 16:02:08,250 - INFO - problem_instance short name: O_0
+2024-12-03 16:02:08,251 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 16:02:08,251 - INFO - task UUID: 402d5237-16a3-4eb8-8bd4-5dcf2cb14c36...
+2024-12-03 16:02:08,253 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:02:08,253 - INFO - attempting to process the Hamiltonian...
+2024-12-03 16:02:08,253 - INFO - number of supporting files: 2
+2024-12-03 16:02:08,253 - INFO - supporting data file UUID: c3e26bde-f8e2-4e34-a833-9176dc6c5d58.
+2024-12-03 16:02:08,253 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz.
+2024-12-03 16:02:08,254 - INFO - assuming fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz is an FCIDUMP file.
+2024-12-03 16:02:08,261 - INFO - number of entries in Hamiltonian_features.csv:  111
+2024-12-03 16:02:08,261 - INFO - instance_data_object_uuid c3e26bde-f8e2-4e34-a833-9176dc6c5d58 is already in the feature database.  Skipping it!
+2024-12-03 16:02:08,261 - INFO - supporting data file UUID: ea4019d6-415e-4efd-8627-d973327ce19e.
+2024-12-03 16:02:08,261 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk.
+2024-12-03 16:02:08,261 - INFO - assuming O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 16:02:08,261 - INFO - task UUID: b4e88a1e-f05f-4ff7-bd91-b24a5073c6ca...
+2024-12-03 16:02:08,263 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:02:08,263 - INFO - number of orbitals:  79
+2024-12-03 16:02:08,263 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 16:02:08,263 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 16:02:08,263 - INFO - moving on ...
+2024-12-03 16:02:08,263 - INFO - task UUID: 85a3a8d6-f2c7-458c-bbc3-25fd76d9afc0...
+2024-12-03 16:02:08,264 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:02:08,265 - INFO - attempting to process the Hamiltonian...
+2024-12-03 16:02:08,265 - INFO - number of supporting files: 2
+2024-12-03 16:02:08,265 - INFO - supporting data file UUID: 1661aaae-621a-430d-990a-bcbbbe270dfb.
+2024-12-03 16:02:08,265 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.gz.
+2024-12-03 16:02:08,265 - INFO - assuming fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.gz is an FCIDUMP file.
+2024-12-03 16:02:08,272 - INFO - number of entries in Hamiltonian_features.csv:  111
+2024-12-03 16:02:08,272 - INFO - instance_data_object_uuid 1661aaae-621a-430d-990a-bcbbbe270dfb is already in the feature database.  Skipping it!
+2024-12-03 16:02:08,272 - INFO - supporting data file UUID: dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.
+2024-12-03 16:02:08,272 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vtz.dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.chk.
+2024-12-03 16:02:08,272 - INFO - assuming O0_vtz.dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 16:02:08,273 - INFO - parsing ../problem_instances/problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json
+2024-12-03 16:02:08,273 - INFO - problem_instance UUID: 67f72316-2262-44fb-8c0a-e159e1cd0cf0
+2024-12-03 16:02:08,273 - INFO - problem_instance short name: Sc_0
+2024-12-03 16:02:08,273 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 16:02:08,273 - INFO - task UUID: fb87d637-aaab-4e8f-8898-4ecca8bd0fe0...
+2024-12-03 16:02:08,274 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:02:08,274 - INFO - number of orbitals:  54
+2024-12-03 16:02:08,274 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 16:02:08,274 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 16:02:08,274 - INFO - moving on ...
+2024-12-03 16:02:08,274 - INFO - task UUID: 96c6a0d7-8a1e-4189-a934-833b80ade346...
+2024-12-03 16:02:08,276 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:02:08,276 - INFO - number of orbitals:  135
+2024-12-03 16:02:08,276 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 16:02:08,276 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 16:02:08,276 - INFO - moving on ...
+2024-12-03 16:02:08,276 - INFO - task UUID: dc1da839-0ccc-434c-bf9c-a3874ffc3b1c...
+2024-12-03 16:02:08,277 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:02:08,277 - INFO - number of orbitals:  88
+2024-12-03 16:02:08,277 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 16:02:08,277 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 16:02:08,277 - INFO - moving on ...
+2024-12-03 16:02:08,277 - INFO - parsing ../problem_instances/problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json
+2024-12-03 16:02:08,278 - INFO - problem_instance UUID: 9bd9cde6-6daa-441a-984e-ae1c1c051e91
+2024-12-03 16:02:08,278 - INFO - problem_instance short name: n2_0
+2024-12-03 16:02:08,278 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 16:02:08,278 - INFO - task UUID: b9c35349-927d-47d5-8e0c-e054bbf4e4e0...
+2024-12-03 16:02:08,279 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:02:08,279 - INFO - attempting to process the Hamiltonian...
+2024-12-03 16:02:08,279 - INFO - number of supporting files: 2
+2024-12-03 16:02:08,279 - INFO - supporting data file UUID: 60c52c22-d27a-4544-8b9c-6022507611f9.
+2024-12-03 16:02:08,279 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz.
+2024-12-03 16:02:08,279 - INFO - assuming fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz is an FCIDUMP file.
+2024-12-03 16:02:08,287 - INFO - number of entries in Hamiltonian_features.csv:  111
+2024-12-03 16:02:08,288 - INFO - instance_data_object_uuid 60c52c22-d27a-4544-8b9c-6022507611f9 is already in the feature database.  Skipping it!
+2024-12-03 16:02:08,288 - INFO - supporting data file UUID: a107e4ce-0b43-437a-8c59-c2c249d1798d.
+2024-12-03 16:02:08,288 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk.
+2024-12-03 16:02:08,288 - INFO - assuming n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 16:02:08,288 - INFO - task UUID: 9eed79e4-b195-4474-b280-fe9166a7a241...
+2024-12-03 16:02:08,289 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:02:08,290 - INFO - number of orbitals:  110
+2024-12-03 16:02:08,290 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 16:02:08,290 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 16:02:08,290 - INFO - moving on ...
+2024-12-03 16:02:08,290 - INFO - task UUID: 666185aa-b65d-4f73-8846-ae9693388d9d...
+2024-12-03 16:02:08,291 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:02:08,292 - INFO - number of orbitals:  60
+2024-12-03 16:02:08,292 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 16:02:08,292 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 16:02:08,292 - INFO - moving on ...
+2024-12-03 16:02:08,292 - INFO - parsing ../problem_instances/problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json
+2024-12-03 16:02:08,292 - INFO - problem_instance UUID: d712afaf-6ec4-42d9-b5fd-1edee3ec1046
+2024-12-03 16:02:08,292 - INFO - problem_instance short name: O_1
+2024-12-03 16:02:08,292 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 16:02:08,292 - INFO - task UUID: 752966e5-7de7-4506-82ae-6b22cd54b1c1...
+2024-12-03 16:02:08,294 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:02:08,294 - INFO - attempting to process the Hamiltonian...
+2024-12-03 16:02:08,294 - INFO - number of supporting files: 2
+2024-12-03 16:02:08,294 - INFO - supporting data file UUID: 0767fb16-25bd-4f1c-b134-6b536191b36e.
+2024-12-03 16:02:08,294 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz.
+2024-12-03 16:02:08,295 - INFO - assuming fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz is an FCIDUMP file.
+2024-12-03 16:02:08,304 - INFO - number of entries in Hamiltonian_features.csv:  111
+2024-12-03 16:02:08,304 - INFO - instance_data_object_uuid 0767fb16-25bd-4f1c-b134-6b536191b36e is already in the feature database.  Skipping it!
+2024-12-03 16:02:08,305 - INFO - supporting data file UUID: db942588-339b-4fb6-a293-f853ebb812d7.
+2024-12-03 16:02:08,305 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk.
+2024-12-03 16:02:08,305 - INFO - assuming O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 16:02:08,305 - INFO - task UUID: 64122cc6-e1bb-4c11-8d00-2189d27194f1...
+2024-12-03 16:02:08,306 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:02:08,307 - INFO - number of orbitals:  79
+2024-12-03 16:02:08,307 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 16:02:08,307 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 16:02:08,307 - INFO - moving on ...
+2024-12-03 16:02:08,307 - INFO - task UUID: f9bdbb3b-91b6-43f3-93ca-bef1e10d3835...
+2024-12-03 16:02:08,308 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:02:08,309 - INFO - attempting to process the Hamiltonian...
+2024-12-03 16:02:08,309 - INFO - number of supporting files: 2
+2024-12-03 16:02:08,309 - INFO - supporting data file UUID: ee1c9912-bca9-42fa-a90d-421e9a26c785.
+2024-12-03 16:02:08,309 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.gz.
+2024-12-03 16:02:08,309 - INFO - assuming fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.gz is an FCIDUMP file.
+2024-12-03 16:02:08,319 - INFO - number of entries in Hamiltonian_features.csv:  111
+2024-12-03 16:02:08,319 - INFO - instance_data_object_uuid ee1c9912-bca9-42fa-a90d-421e9a26c785 is already in the feature database.  Skipping it!
+2024-12-03 16:02:08,319 - INFO - supporting data file UUID: b295de3f-c1ac-42ed-baf4-97cc52e0dba2.
+2024-12-03 16:02:08,319 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vtz.b295de3f-c1ac-42ed-baf4-97cc52e0dba2.chk.
+2024-12-03 16:02:08,319 - INFO - assuming O1_vtz.b295de3f-c1ac-42ed-baf4-97cc52e0dba2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 16:02:08,319 - INFO - parsing ../problem_instances/problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json
+2024-12-03 16:02:08,320 - INFO - problem_instance UUID: 2140edd4-8eb3-4270-b753-278334998e3d
+2024-12-03 16:02:08,320 - INFO - problem_instance short name: CrO_0
+2024-12-03 16:02:08,320 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 16:02:08,320 - INFO - task UUID: e0101b06-dfd6-4caa-8580-a9815b225204...
+2024-12-03 16:02:08,321 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:02:08,322 - INFO - number of orbitals:  76
+2024-12-03 16:02:08,322 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 16:02:08,322 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 16:02:08,322 - INFO - moving on ...
+2024-12-03 16:02:08,322 - INFO - parsing ../problem_instances/problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json
+2024-12-03 16:02:08,322 - INFO - problem_instance UUID: a14a1e28-71c5-4e23-bf6e-dd9662a6df58
+2024-12-03 16:02:08,322 - INFO - problem_instance short name: V_0
+2024-12-03 16:02:08,322 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 16:02:08,322 - INFO - task UUID: 0f0c8766-4bf5-4c1e-991a-9dafe9bc8f27...
+2024-12-03 16:02:08,324 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:02:08,324 - INFO - number of orbitals:  54
+2024-12-03 16:02:08,324 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 16:02:08,324 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 16:02:08,324 - INFO - moving on ...
+2024-12-03 16:02:08,324 - INFO - task UUID: 338f4b6e-775c-413b-a508-9132659ebbc3...
+2024-12-03 16:02:08,326 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:02:08,326 - INFO - number of orbitals:  88
+2024-12-03 16:02:08,326 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 16:02:08,326 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 16:02:08,326 - INFO - moving on ...
+2024-12-03 16:02:08,326 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
+2024-12-03 16:02:08,326 - INFO - problem_instance UUID: bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8
+2024-12-03 16:02:08,326 - INFO - problem_instance short name: planted_solution_0010
+2024-12-03 16:02:08,326 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 16:02:08,326 - INFO - task UUID: 7cc1ed5c-0dcb-4315-9e51-2ae94b5cdd02...
+2024-12-03 16:02:08,328 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:02:08,328 - INFO - attempting to process the Hamiltonian...
+2024-12-03 16:02:08,328 - INFO - number of supporting files: 1
+2024-12-03 16:02:08,328 - INFO - supporting data file UUID: eea867d0-285e-462d-94ab-15579c782be7.
+2024-12-03 16:02:08,328 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz.
+2024-12-03 16:02:08,328 - INFO - assuming fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz is an FCIDUMP file.
+2024-12-03 16:02:08,338 - INFO - number of entries in Hamiltonian_features.csv:  111
+2024-12-03 16:02:08,338 - INFO - instance_data_object_uuid eea867d0-285e-462d-94ab-15579c782be7 is already in the feature database.  Skipping it!
+2024-12-03 16:02:08,338 - INFO - parsing ../problem_instances/problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json
+2024-12-03 16:02:08,338 - INFO - problem_instance UUID: 6d355019-13aa-41fc-a530-31d5f968ba22
+2024-12-03 16:02:08,339 - INFO - problem_instance short name: li_h_0
+2024-12-03 16:02:08,339 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 16:02:08,339 - INFO - task UUID: 92917287-d937-410c-bb70-c1f34224fab7...
+2024-12-03 16:02:08,340 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:02:08,340 - INFO - attempting to process the Hamiltonian...
+2024-12-03 16:02:08,341 - INFO - number of supporting files: 2
+2024-12-03 16:02:08,341 - INFO - supporting data file UUID: 9c6f0876-5690-4391-a98c-0347d111257e.
+2024-12-03 16:02:08,341 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz.
+2024-12-03 16:02:08,341 - INFO - assuming fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz is an FCIDUMP file.
+2024-12-03 16:02:08,351 - INFO - number of entries in Hamiltonian_features.csv:  111
+2024-12-03 16:02:08,351 - INFO - instance_data_object_uuid 9c6f0876-5690-4391-a98c-0347d111257e is already in the feature database.  Skipping it!
+2024-12-03 16:02:08,351 - INFO - supporting data file UUID: 0be93350-ebd5-4fd0-bbbe-029a7cc7681b.
+2024-12-03 16:02:08,351 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk.
+2024-12-03 16:02:08,351 - INFO - assuming li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 16:02:08,352 - INFO - task UUID: 13b4bdcc-1cef-419a-92b1-156febff71d4...
+2024-12-03 16:02:08,353 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:02:08,354 - INFO - number of orbitals:  85
+2024-12-03 16:02:08,354 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 16:02:08,354 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 16:02:08,354 - INFO - moving on ...
+2024-12-03 16:02:08,354 - INFO - task UUID: d15db194-aa2d-4de9-8f86-fcffeb82f38b...
+2024-12-03 16:02:08,356 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:02:08,356 - INFO - attempting to process the Hamiltonian...
+2024-12-03 16:02:08,356 - INFO - number of supporting files: 2
+2024-12-03 16:02:08,356 - INFO - supporting data file UUID: 02d12f52-ff42-4adf-99b9-acada93cb96b.
+2024-12-03 16:02:08,356 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.gz.
+2024-12-03 16:02:08,356 - INFO - assuming fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.gz is an FCIDUMP file.
+2024-12-03 16:02:08,365 - INFO - number of entries in Hamiltonian_features.csv:  111
+2024-12-03 16:02:08,366 - INFO - instance_data_object_uuid 02d12f52-ff42-4adf-99b9-acada93cb96b is already in the feature database.  Skipping it!
+2024-12-03 16:02:08,366 - INFO - supporting data file UUID: 17337d1b-d2a5-4121-bf4a-d7236edd5c05.
+2024-12-03 16:02:08,366 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVTZ.17337d1b-d2a5-4121-bf4a-d7236edd5c05.chk.
+2024-12-03 16:02:08,366 - INFO - assuming li_h_cc-pVTZ.17337d1b-d2a5-4121-bf4a-d7236edd5c05.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 16:02:08,366 - INFO - parsing ../problem_instances/problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json
+2024-12-03 16:02:08,366 - INFO - problem_instance UUID: f1a6b508-75e8-4afb-9c81-fc61af11b523
+2024-12-03 16:02:08,366 - INFO - problem_instance short name: n2_h4_0
+2024-12-03 16:02:08,366 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 16:02:08,367 - INFO - task UUID: 828c931b-4d5a-486e-ba26-abb293c1ccef...
+2024-12-03 16:02:08,368 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:02:08,368 - INFO - attempting to process the Hamiltonian...
+2024-12-03 16:02:08,369 - INFO - number of supporting files: 2
+2024-12-03 16:02:08,369 - INFO - supporting data file UUID: aba33661-3ce8-4f28-824f-e98244906d94.
+2024-12-03 16:02:08,369 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_h4_cc-pVDZ.aba33661-3ce8-4f28-824f-e98244906d94.gz.
+2024-12-03 16:02:08,369 - INFO - assuming fcidump.n2_h4_cc-pVDZ.aba33661-3ce8-4f28-824f-e98244906d94.gz is an FCIDUMP file.
+2024-12-03 16:02:08,379 - INFO - number of entries in Hamiltonian_features.csv:  111
+2024-12-03 16:02:08,379 - INFO - did NOT find instance_data_object_uuid aba33661-3ce8-4f28-824f-e98244906d94 in database.
+2024-12-03 16:02:08,379 - INFO - Processing instance_data_object_uuid aba33661-3ce8-4f28-824f-e98244906d94 ...
+2024-12-03 16:02:08,379 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_h4_cc-pVDZ.aba33661-3ce8-4f28-824f-e98244906d94.gz...
+2024-12-03 16:02:08,422 - INFO - Connected (version 2.0, client 0)
+2024-12-03 16:02:08,952 - INFO - Authentication (publickey) successful!
+2024-12-03 16:02:08,972 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 16:02:10,090 - INFO - [chan 0] sftp session closed.
+2024-12-03 16:02:10,091 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 16:02:10,091 - INFO - decompressing file fcidump.n2_h4_cc-pVDZ.aba33661-3ce8-4f28-824f-e98244906d94.gz...
+2024-12-03 16:02:10,570 - INFO - this script has been running for 6.00 hours.
+2024-12-03 16:02:10,570 - INFO - ===============================================
+2024-12-03 16:02:10,570 - INFO - calculating Hamiltonian features...
+2024-12-03 16:02:10,571 - INFO - reading data from fcidump.n2_h4_cc-pVDZ.aba33661-3ce8-4f28-824f-e98244906d94
+2024-12-03 16:02:13,700 - INFO - finished reading FCIDUMP data.
+2024-12-03 16:02:13,701 - INFO - data['NORB']: 48
+2024-12-03 16:02:13,701 - INFO - len(data['H1']): 48
+2024-12-03 16:02:13,701 - INFO - ao2mo.restore...
+2024-12-03 16:02:13,709 - INFO - done.
+2024-12-03 16:02:13,709 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 16:02:13,709 - INFO - done.
+2024-12-03 16:02:13,710 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 16:23:15,677 - INFO - done.
+2024-12-03 16:23:15,677 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 16:24:43,056 - INFO - done.
+2024-12-03 16:24:43,056 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 16:24:52,195 - INFO - done.
+2024-12-03 16:24:52,195 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 16:24:53,094 - INFO - done.
+2024-12-03 16:24:53,094 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 16:24:53,095 - INFO - done.
+2024-12-03 16:24:53,096 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 16:24:53,096 - INFO - done.
+2024-12-03 16:24:53,893 - INFO - Hamiltonian features calculation run time (seconds): 1363.322747
+2024-12-03 16:24:53,895 - INFO - wrote df_eigs to file: df_eigs.aba33661-3ce8-4f28-824f-e98244906d94.bin
+2024-12-03 16:24:53,895 - INFO - deleting file fcidump.n2_h4_cc-pVDZ.aba33661-3ce8-4f28-824f-e98244906d94.
+2024-12-03 16:24:53,904 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 16:24:53,909 - INFO - this script has been running for 6.38 hours.
+2024-12-03 16:24:53,910 - INFO - supporting data file UUID: 93193d14-3f99-4495-bcf8-e60f9d863904.
+2024-12-03 16:24:53,910 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_h4_cc-pVDZ.93193d14-3f99-4495-bcf8-e60f9d863904.chk.
+2024-12-03 16:24:53,911 - INFO - assuming n2_h4_cc-pVDZ.93193d14-3f99-4495-bcf8-e60f9d863904.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 16:24:53,911 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
+2024-12-03 16:24:53,912 - INFO - problem_instance UUID: 3d3b9e8a-7842-4ca1-bd82-eddb9804972d
+2024-12-03 16:24:53,912 - INFO - problem_instance short name: planted_solution_0001
+2024-12-03 16:24:53,912 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 16:24:53,913 - INFO - task UUID: be3812d3-5975-4736-8a23-96d64e50e66a...
+2024-12-03 16:24:53,914 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:24:53,915 - INFO - attempting to process the Hamiltonian...
+2024-12-03 16:24:53,915 - INFO - number of supporting files: 1
+2024-12-03 16:24:53,916 - INFO - supporting data file UUID: 3add17d8-cb86-4ae5-8474-96d272269d80.
+2024-12-03 16:24:53,916 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz.
+2024-12-03 16:24:53,916 - INFO - assuming fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz is an FCIDUMP file.
+2024-12-03 16:24:53,924 - INFO - number of entries in Hamiltonian_features.csv:  112
+2024-12-03 16:24:53,924 - INFO - instance_data_object_uuid 3add17d8-cb86-4ae5-8474-96d272269d80 is already in the feature database.  Skipping it!
+2024-12-03 16:24:53,925 - INFO - parsing ../problem_instances/problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json
+2024-12-03 16:24:53,925 - INFO - problem_instance UUID: 1448d27d-bfa9-470f-a6c8-864a295b66f4
+2024-12-03 16:24:53,926 - INFO - problem_instance short name: Cu_0
+2024-12-03 16:24:53,926 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 16:24:53,926 - INFO - task UUID: 7f0518e8-e2c8-4912-8268-4de4cd504084...
+2024-12-03 16:24:53,928 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:24:53,928 - INFO - number of orbitals:  54
+2024-12-03 16:24:53,929 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 16:24:53,929 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 16:24:53,930 - INFO - moving on ...
+2024-12-03 16:24:53,930 - INFO - task UUID: 0f5171c4-cf55-4a82-99a2-c72edebce9c9...
+2024-12-03 16:24:53,931 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:24:53,932 - INFO - number of orbitals:  88
+2024-12-03 16:24:53,932 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 16:24:53,933 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 16:24:53,933 - INFO - moving on ...
+2024-12-03 16:24:53,933 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
+2024-12-03 16:24:53,934 - INFO - problem_instance UUID: b57eb979-5c09-4974-97b4-5862e109a1ae
+2024-12-03 16:24:53,934 - INFO - problem_instance short name: planted_solution_0008
+2024-12-03 16:24:53,934 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 16:24:53,935 - INFO - task UUID: af56de36-35aa-44b9-8eb7-b9c1e8f7d0f3...
+2024-12-03 16:24:53,936 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:24:53,937 - INFO - attempting to process the Hamiltonian...
+2024-12-03 16:24:53,937 - INFO - number of supporting files: 1
+2024-12-03 16:24:53,938 - INFO - supporting data file UUID: 44060124-8f2d-4a91-80a9-5a29f0f4f716.
+2024-12-03 16:24:53,938 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz.
+2024-12-03 16:24:53,938 - INFO - assuming fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz is an FCIDUMP file.
+2024-12-03 16:24:53,946 - INFO - number of entries in Hamiltonian_features.csv:  112
+2024-12-03 16:24:53,946 - INFO - instance_data_object_uuid 44060124-8f2d-4a91-80a9-5a29f0f4f716 is already in the feature database.  Skipping it!
+2024-12-03 16:24:53,947 - INFO - parsing ../problem_instances/problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json
+2024-12-03 16:24:53,947 - INFO - problem_instance UUID: 586ce6a9-1876-459e-9b6c-be8bb1c4d1a5
+2024-12-03 16:24:53,947 - INFO - problem_instance short name: h_cl_0
+2024-12-03 16:24:53,948 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 16:24:53,948 - INFO - task UUID: fa3bc2a8-8067-4088-909a-2ddfa655ebfb...
+2024-12-03 16:24:53,949 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:24:53,950 - INFO - attempting to process the Hamiltonian...
+2024-12-03 16:24:53,950 - INFO - number of supporting files: 2
+2024-12-03 16:24:53,951 - INFO - supporting data file UUID: 5373214f-f344-4bdb-8840-5acf3b4c07c2.
+2024-12-03 16:24:53,951 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz.
+2024-12-03 16:24:53,951 - INFO - assuming fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz is an FCIDUMP file.
+2024-12-03 16:24:53,958 - INFO - number of entries in Hamiltonian_features.csv:  112
+2024-12-03 16:24:53,959 - INFO - instance_data_object_uuid 5373214f-f344-4bdb-8840-5acf3b4c07c2 is already in the feature database.  Skipping it!
+2024-12-03 16:24:53,960 - INFO - supporting data file UUID: 9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.
+2024-12-03 16:24:53,960 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk.
+2024-12-03 16:24:53,960 - INFO - assuming h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 16:24:53,961 - INFO - task UUID: 8f39fc4f-91dc-4f67-ab5c-00e8ffc866c4...
+2024-12-03 16:24:53,962 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:24:53,963 - INFO - number of orbitals:  89
+2024-12-03 16:24:53,963 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 16:24:53,963 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 16:24:53,964 - INFO - moving on ...
+2024-12-03 16:24:53,964 - INFO - task UUID: f0637f33-3c53-4f01-8cf7-cfd9c6f39a51...
+2024-12-03 16:24:53,965 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:24:53,965 - INFO - attempting to process the Hamiltonian...
+2024-12-03 16:24:53,965 - INFO - number of supporting files: 2
+2024-12-03 16:24:53,965 - INFO - supporting data file UUID: 9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.
+2024-12-03 16:24:53,965 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVTZ.9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.gz.
+2024-12-03 16:24:53,965 - INFO - assuming fcidump.h_cl_cc-pVTZ.9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.gz is an FCIDUMP file.
+2024-12-03 16:24:53,972 - INFO - number of entries in Hamiltonian_features.csv:  112
+2024-12-03 16:24:53,973 - INFO - did NOT find instance_data_object_uuid 9ef07114-7e1a-4eba-a9ac-2c71c5fd518a in database.
+2024-12-03 16:24:53,973 - INFO - Processing instance_data_object_uuid 9ef07114-7e1a-4eba-a9ac-2c71c5fd518a ...
+2024-12-03 16:24:53,973 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVTZ.9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.gz...
+2024-12-03 16:24:54,016 - INFO - Connected (version 2.0, client 0)
+2024-12-03 16:24:54,533 - INFO - Authentication (publickey) successful!
+2024-12-03 16:24:54,551 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 16:24:54,896 - INFO - [chan 0] sftp session closed.
+2024-12-03 16:24:54,897 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 16:24:54,898 - INFO - decompressing file fcidump.h_cl_cc-pVTZ.9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.gz...
+2024-12-03 16:24:55,102 - INFO - this script has been running for 6.38 hours.
+2024-12-03 16:24:55,102 - INFO - ===============================================
+2024-12-03 16:24:55,102 - INFO - calculating Hamiltonian features...
+2024-12-03 16:24:55,102 - INFO - reading data from fcidump.h_cl_cc-pVTZ.9ef07114-7e1a-4eba-a9ac-2c71c5fd518a
+2024-12-03 16:24:56,646 - INFO - finished reading FCIDUMP data.
+2024-12-03 16:24:56,646 - INFO - data['NORB']: 48
+2024-12-03 16:24:56,646 - INFO - len(data['H1']): 48
+2024-12-03 16:24:56,646 - INFO - ao2mo.restore...
+2024-12-03 16:24:56,654 - INFO - done.
+2024-12-03 16:24:56,654 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 16:24:56,654 - INFO - done.
+2024-12-03 16:24:56,654 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 16:34:59,087 - INFO - done.
+2024-12-03 16:34:59,087 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 16:35:45,202 - INFO - done.
+2024-12-03 16:35:45,202 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 16:35:49,584 - INFO - done.
+2024-12-03 16:35:49,584 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 16:35:50,467 - INFO - done.
+2024-12-03 16:35:50,468 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 16:35:50,470 - INFO - done.
+2024-12-03 16:35:50,471 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 16:35:50,472 - INFO - done.
+2024-12-03 16:35:50,896 - INFO - Hamiltonian features calculation run time (seconds): 655.793816
+2024-12-03 16:35:50,898 - INFO - wrote df_eigs to file: df_eigs.9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.bin
+2024-12-03 16:35:50,898 - INFO - deleting file fcidump.h_cl_cc-pVTZ.9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.
+2024-12-03 16:35:50,902 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 16:35:50,908 - INFO - this script has been running for 6.56 hours.
+2024-12-03 16:35:50,908 - INFO - supporting data file UUID: 438599fa-dfe3-43b1-b0d9-e3d94412d2bb.
+2024-12-03 16:35:50,909 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVTZ.438599fa-dfe3-43b1-b0d9-e3d94412d2bb.chk.
+2024-12-03 16:35:50,909 - INFO - assuming h_cl_cc-pVTZ.438599fa-dfe3-43b1-b0d9-e3d94412d2bb.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 16:35:50,909 - INFO - parsing ../problem_instances/problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json
+2024-12-03 16:35:50,910 - INFO - problem_instance UUID: 0ca102a7-dad4-4d42-8c73-9acfa45378d7
+2024-12-03 16:35:50,911 - INFO - problem_instance short name: c2_h2_0
+2024-12-03 16:35:50,911 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 16:35:50,911 - INFO - task UUID: 2761e36e-f001-42af-8086-f507b5643ec8...
+2024-12-03 16:35:50,913 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:35:50,914 - INFO - attempting to process the Hamiltonian...
+2024-12-03 16:35:50,914 - INFO - number of supporting files: 2
+2024-12-03 16:35:50,915 - INFO - supporting data file UUID: 5b507b3d-b6fc-4e13-9586-06113819d99f.
+2024-12-03 16:35:50,915 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz.
+2024-12-03 16:35:50,916 - INFO - assuming fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz is an FCIDUMP file.
+2024-12-03 16:35:50,923 - INFO - number of entries in Hamiltonian_features.csv:  113
+2024-12-03 16:35:50,924 - INFO - instance_data_object_uuid 5b507b3d-b6fc-4e13-9586-06113819d99f is already in the feature database.  Skipping it!
+2024-12-03 16:35:50,925 - INFO - supporting data file UUID: 7d37092e-ec2a-4cc0-b18a-211e358f2a3d.
+2024-12-03 16:35:50,925 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk.
+2024-12-03 16:35:50,926 - INFO - assuming c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 16:35:50,926 - INFO - task UUID: b1352b0c-aa96-4f58-a0e2-356d3c43c8a1...
+2024-12-03 16:35:50,928 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:35:50,928 - INFO - number of orbitals:  88
+2024-12-03 16:35:50,929 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 16:35:50,929 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 16:35:50,930 - INFO - moving on ...
+2024-12-03 16:35:50,930 - INFO - parsing ../problem_instances/problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
+2024-12-03 16:35:50,931 - INFO - problem_instance UUID: 90d4e4fc-1216-4846-b45f-198c0530e29b
+2024-12-03 16:35:50,931 - INFO - problem_instance short name: mo2_n2
+2024-12-03 16:35:50,932 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 16:35:50,932 - INFO - task UUID: e3a07092-d1e5-4867-a4d7-d0258f9df6db...
+2024-12-03 16:35:50,932 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 16:35:50,933 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 16:35:50,933 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 16:35:50,935 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:35:50,936 - INFO - number of orbitals:  69
+2024-12-03 16:35:50,936 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 16:35:50,936 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 16:35:50,936 - INFO - moving on ...
+2024-12-03 16:35:50,936 - INFO - task UUID: 138733f0-08f5-4077-b848-813c8ec53c79...
+2024-12-03 16:35:50,936 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 16:35:50,936 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 16:35:50,936 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 16:35:50,937 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:35:50,938 - INFO - number of orbitals:  70
+2024-12-03 16:35:50,938 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 16:35:50,938 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 16:35:50,938 - INFO - moving on ...
+2024-12-03 16:35:50,938 - INFO - task UUID: 79b74ad4-afa8-458f-87a3-a5ec339056c6...
+2024-12-03 16:35:50,938 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 16:35:50,938 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 16:35:50,938 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 16:35:50,940 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:35:50,940 - INFO - number of orbitals:  69
+2024-12-03 16:35:50,940 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 16:35:50,940 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 16:35:50,940 - INFO - moving on ...
+2024-12-03 16:35:50,940 - INFO - parsing ../problem_instances/problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json
+2024-12-03 16:35:50,940 - INFO - problem_instance UUID: 9823b0dd-87b6-4793-9741-e8cbcf2b50c0
+2024-12-03 16:35:50,940 - INFO - problem_instance short name: Ti_1
+2024-12-03 16:35:50,940 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 16:35:50,941 - INFO - task UUID: 2cd76a23-0514-458a-b588-94e2d10564d3...
+2024-12-03 16:35:50,942 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:35:50,942 - INFO - number of orbitals:  54
+2024-12-03 16:35:50,942 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 16:35:50,942 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 16:35:50,942 - INFO - moving on ...
+2024-12-03 16:35:50,942 - INFO - task UUID: c7049602-5460-4277-8148-d9c66012f8f0...
+2024-12-03 16:35:50,943 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:35:50,943 - INFO - number of orbitals:  88
+2024-12-03 16:35:50,943 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-03 16:35:50,943 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 16:35:50,943 - INFO - moving on ...
+2024-12-03 16:35:50,943 - INFO - parsing ../problem_instances/problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
+2024-12-03 16:35:50,944 - INFO - problem_instance UUID: 7213642b-5f16-48be-d5e5-2bc42ebb8526
+2024-12-03 16:35:50,944 - INFO - problem_instance short name: ru_mono
+2024-12-03 16:35:50,944 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-03 16:35:50,944 - INFO - task UUID: 5509795a-90ce-45d6-b03d-db956a5da5b2...
+2024-12-03 16:35:50,944 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 16:35:50,944 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 16:35:50,944 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 16:35:50,945 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:35:50,945 - INFO - attempting to process the Hamiltonian...
+2024-12-03 16:35:50,945 - INFO - number of supporting files: 1
+2024-12-03 16:35:50,945 - INFO - supporting data file UUID: cb60079d-5a30-4e3a-89d5-dbe95822df5e.
+2024-12-03 16:35:50,945 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz.
+2024-12-03 16:35:50,945 - INFO - assuming fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz is an FCIDUMP file.
+2024-12-03 16:35:50,952 - INFO - number of entries in Hamiltonian_features.csv:  113
+2024-12-03 16:35:50,953 - INFO - instance_data_object_uuid cb60079d-5a30-4e3a-89d5-dbe95822df5e is already in the feature database.  Skipping it!
+2024-12-03 16:35:50,953 - INFO - task UUID: bc3520b5-bf25-4a43-892c-8d7e9a690fe2...
+2024-12-03 16:35:50,953 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 16:35:50,953 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 16:35:50,953 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 16:35:50,954 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:35:50,955 - INFO - attempting to process the Hamiltonian...
+2024-12-03 16:35:50,955 - INFO - number of supporting files: 1
+2024-12-03 16:35:50,955 - INFO - supporting data file UUID: 4811297e-a8df-4150-9d4d-376fd0c6e9cd.
+2024-12-03 16:35:50,955 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz.
+2024-12-03 16:35:50,955 - INFO - assuming fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz is an FCIDUMP file.
+2024-12-03 16:35:50,962 - INFO - number of entries in Hamiltonian_features.csv:  113
+2024-12-03 16:35:50,962 - INFO - instance_data_object_uuid 4811297e-a8df-4150-9d4d-376fd0c6e9cd is already in the feature database.  Skipping it!
+2024-12-03 16:35:50,962 - INFO - task UUID: d937e005-3688-4138-9465-426798087395...
+2024-12-03 16:35:50,962 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 16:35:50,962 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 16:35:50,962 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 16:35:50,963 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:35:50,964 - INFO - attempting to process the Hamiltonian...
+2024-12-03 16:35:50,964 - INFO - number of supporting files: 1
+2024-12-03 16:35:50,964 - INFO - supporting data file UUID: 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.
+2024-12-03 16:35:50,964 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz.
+2024-12-03 16:35:50,964 - INFO - assuming fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz is an FCIDUMP file.
+2024-12-03 16:35:50,971 - INFO - number of entries in Hamiltonian_features.csv:  113
+2024-12-03 16:35:50,971 - INFO - instance_data_object_uuid 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b is already in the feature database.  Skipping it!
+2024-12-03 16:35:50,971 - INFO - task UUID: ace55695-1ca9-4153-8fd4-55ed6658cf8c...
+2024-12-03 16:35:50,971 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 16:35:50,971 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 16:35:50,971 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 16:35:50,973 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:35:50,973 - INFO - attempting to process the Hamiltonian...
+2024-12-03 16:35:50,973 - INFO - number of supporting files: 1
+2024-12-03 16:35:50,973 - INFO - supporting data file UUID: a2417602-4e97-4395-b3f0-1e29262c8053.
+2024-12-03 16:35:50,973 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz.
+2024-12-03 16:35:50,973 - INFO - assuming fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz is an FCIDUMP file.
+2024-12-03 16:35:50,980 - INFO - number of entries in Hamiltonian_features.csv:  113
+2024-12-03 16:35:50,980 - INFO - instance_data_object_uuid a2417602-4e97-4395-b3f0-1e29262c8053 is already in the feature database.  Skipping it!
+2024-12-03 16:35:50,981 - INFO - task UUID: dab492c3-27fe-4ac3-8c98-de2563caf66c...
+2024-12-03 16:35:50,981 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 16:35:50,981 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 16:35:50,981 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 16:35:50,982 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:35:50,983 - INFO - attempting to process the Hamiltonian...
+2024-12-03 16:35:50,983 - INFO - number of supporting files: 1
+2024-12-03 16:35:50,983 - INFO - supporting data file UUID: 51f7d629-9a0e-4688-8562-59a5f0c0a404.
+2024-12-03 16:35:50,983 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz.
+2024-12-03 16:35:50,983 - INFO - assuming fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz is an FCIDUMP file.
+2024-12-03 16:35:50,990 - INFO - number of entries in Hamiltonian_features.csv:  113
+2024-12-03 16:35:50,990 - INFO - instance_data_object_uuid 51f7d629-9a0e-4688-8562-59a5f0c0a404 is already in the feature database.  Skipping it!
+2024-12-03 16:35:50,990 - INFO - task UUID: a475af8e-cb0b-4533-906d-a6b8eda313e7...
+2024-12-03 16:35:50,990 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 16:35:50,990 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 16:35:50,990 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 16:35:50,991 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:35:50,992 - INFO - attempting to process the Hamiltonian...
+2024-12-03 16:35:50,992 - INFO - number of supporting files: 1
+2024-12-03 16:35:50,992 - INFO - supporting data file UUID: 7be1766a-b3f7-4779-9a69-f4358645831b.
+2024-12-03 16:35:50,992 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz.
+2024-12-03 16:35:50,992 - INFO - assuming fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz is an FCIDUMP file.
+2024-12-03 16:35:50,999 - INFO - number of entries in Hamiltonian_features.csv:  113
+2024-12-03 16:35:50,999 - INFO - instance_data_object_uuid 7be1766a-b3f7-4779-9a69-f4358645831b is already in the feature database.  Skipping it!
+2024-12-03 16:35:50,999 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
+2024-12-03 16:35:51,000 - INFO - problem_instance UUID: 3aaf0bb4-b412-4746-922a-c380b4024d00
+2024-12-03 16:35:51,000 - INFO - problem_instance short name: planted_solution_0007
+2024-12-03 16:35:51,000 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 16:35:51,000 - INFO - task UUID: d3c058ec-9b13-4a9a-aba0-d3f19091c47b...
+2024-12-03 16:35:51,001 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:35:51,001 - INFO - attempting to process the Hamiltonian...
+2024-12-03 16:35:51,001 - INFO - number of supporting files: 1
+2024-12-03 16:35:51,001 - INFO - supporting data file UUID: c594d63e-29c7-462a-b385-f70c6d7d8350.
+2024-12-03 16:35:51,001 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz.
+2024-12-03 16:35:51,001 - INFO - assuming fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz is an FCIDUMP file.
+2024-12-03 16:35:51,008 - INFO - number of entries in Hamiltonian_features.csv:  113
+2024-12-03 16:35:51,008 - INFO - instance_data_object_uuid c594d63e-29c7-462a-b385-f70c6d7d8350 is already in the feature database.  Skipping it!
+2024-12-03 16:35:51,009 - INFO - parsing ../problem_instances/problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json
+2024-12-03 16:35:51,009 - INFO - problem_instance UUID: f90280cc-c860-4ff1-a9ec-4841cec989f7
+2024-12-03 16:35:51,009 - INFO - problem_instance short name: c_s_0
+2024-12-03 16:35:51,009 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 16:35:51,009 - INFO - task UUID: 886855d3-f1a7-4004-a736-417360e81d0a...
+2024-12-03 16:35:51,010 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:35:51,010 - INFO - attempting to process the Hamiltonian...
+2024-12-03 16:35:51,010 - INFO - number of supporting files: 2
+2024-12-03 16:35:51,010 - INFO - supporting data file UUID: 1c5f7390-3d26-4730-addd-b0fbd7591169.
+2024-12-03 16:35:51,010 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz.
+2024-12-03 16:35:51,010 - INFO - assuming fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz is an FCIDUMP file.
+2024-12-03 16:35:51,017 - INFO - number of entries in Hamiltonian_features.csv:  113
+2024-12-03 16:35:51,017 - INFO - instance_data_object_uuid 1c5f7390-3d26-4730-addd-b0fbd7591169 is already in the feature database.  Skipping it!
+2024-12-03 16:35:51,017 - INFO - supporting data file UUID: 402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.
+2024-12-03 16:35:51,018 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk.
+2024-12-03 16:35:51,018 - INFO - assuming c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 16:35:51,018 - INFO - task UUID: 57830810-1133-4c19-9a19-30183dd86a9f...
+2024-12-03 16:35:51,019 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:35:51,019 - INFO - number of orbitals:  64
+2024-12-03 16:35:51,019 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 16:35:51,019 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 16:35:51,019 - INFO - moving on ...
+2024-12-03 16:35:51,019 - INFO - parsing ../problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json
+2024-12-03 16:35:51,019 - INFO - problem_instance UUID: 0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57
+2024-12-03 16:35:51,019 - INFO - problem_instance short name: p_h3_0
+2024-12-03 16:35:51,019 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 16:35:51,019 - INFO - task UUID: af399f2b-a4f8-4fec-aca2-7c126ed989a5...
+2024-12-03 16:35:51,020 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:35:51,021 - INFO - attempting to process the Hamiltonian...
+2024-12-03 16:35:51,021 - INFO - number of supporting files: 2
+2024-12-03 16:35:51,021 - INFO - supporting data file UUID: 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.
+2024-12-03 16:35:51,021 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz.
+2024-12-03 16:35:51,021 - INFO - assuming fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz is an FCIDUMP file.
+2024-12-03 16:35:51,027 - INFO - number of entries in Hamiltonian_features.csv:  113
+2024-12-03 16:35:51,028 - INFO - instance_data_object_uuid 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1 is already in the feature database.  Skipping it!
+2024-12-03 16:35:51,028 - INFO - supporting data file UUID: e7dafb07-2975-4414-9924-2f8037778aee.
+2024-12-03 16:35:51,028 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk.
+2024-12-03 16:35:51,028 - INFO - assuming p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 16:35:51,028 - INFO - task UUID: 819ff18a-5aad-46df-83ef-bd209e44936b...
+2024-12-03 16:35:51,029 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:35:51,029 - INFO - number of orbitals:  76
+2024-12-03 16:35:51,029 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 16:35:51,029 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 16:35:51,029 - INFO - moving on ...
+2024-12-03 16:35:51,029 - INFO - parsing ../problem_instances/problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json
+2024-12-03 16:35:51,029 - INFO - problem_instance UUID: bc202949-d76c-4962-b937-5c12b298b8b4
+2024-12-03 16:35:51,029 - INFO - problem_instance short name: Mn_0
+2024-12-03 16:35:51,029 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 16:35:51,029 - INFO - task UUID: 289f5dfe-e6d5-48a3-a6ae-25088321d3c6...
+2024-12-03 16:35:51,030 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:35:51,030 - INFO - attempting to process the Hamiltonian...
+2024-12-03 16:35:51,031 - INFO - number of supporting files: 2
+2024-12-03 16:35:51,031 - INFO - supporting data file UUID: a83413fb-96e3-466e-910b-6d4bab7cdf1d.
+2024-12-03 16:35:51,031 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn0_vdz.a83413fb-96e3-466e-910b-6d4bab7cdf1d.gz.
+2024-12-03 16:35:51,031 - INFO - assuming fcidump.Mn0_vdz.a83413fb-96e3-466e-910b-6d4bab7cdf1d.gz is an FCIDUMP file.
+2024-12-03 16:35:51,037 - INFO - number of entries in Hamiltonian_features.csv:  113
+2024-12-03 16:35:51,038 - INFO - did NOT find instance_data_object_uuid a83413fb-96e3-466e-910b-6d4bab7cdf1d in database.
+2024-12-03 16:35:51,038 - INFO - Processing instance_data_object_uuid a83413fb-96e3-466e-910b-6d4bab7cdf1d ...
+2024-12-03 16:35:51,038 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn0_vdz.a83413fb-96e3-466e-910b-6d4bab7cdf1d.gz...
+2024-12-03 16:35:51,084 - INFO - Connected (version 2.0, client 0)
+2024-12-03 16:35:51,579 - INFO - Authentication (publickey) successful!
+2024-12-03 16:35:51,607 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 16:35:52,796 - INFO - [chan 0] sftp session closed.
+2024-12-03 16:35:52,797 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 16:35:52,797 - INFO - decompressing file fcidump.Mn0_vdz.a83413fb-96e3-466e-910b-6d4bab7cdf1d.gz...
+2024-12-03 16:35:53,231 - INFO - this script has been running for 6.56 hours.
+2024-12-03 16:35:53,232 - INFO - ===============================================
+2024-12-03 16:35:53,232 - INFO - calculating Hamiltonian features...
+2024-12-03 16:35:53,232 - INFO - reading data from fcidump.Mn0_vdz.a83413fb-96e3-466e-910b-6d4bab7cdf1d
+2024-12-03 16:35:56,768 - INFO - finished reading FCIDUMP data.
+2024-12-03 16:35:56,768 - INFO - data['NORB']: 54
+2024-12-03 16:35:56,768 - INFO - len(data['H1']): 54
+2024-12-03 16:35:56,769 - INFO - ao2mo.restore...
+2024-12-03 16:35:56,794 - INFO - done.
+2024-12-03 16:35:56,795 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 16:35:56,795 - INFO - done.
+2024-12-03 16:35:56,795 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 16:57:07,992 - INFO - done.
+2024-12-03 16:57:07,992 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 16:57:51,533 - INFO - done.
+2024-12-03 16:57:51,534 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 16:57:56,061 - INFO - done.
+2024-12-03 16:57:56,062 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 16:57:57,641 - INFO - done.
+2024-12-03 16:57:57,642 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 16:57:57,642 - INFO - done.
+2024-12-03 16:57:57,643 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 16:57:57,643 - INFO - done.
+2024-12-03 16:57:58,145 - INFO - Hamiltonian features calculation run time (seconds): 1324.913539
+2024-12-03 16:57:58,147 - INFO - wrote df_eigs to file: df_eigs.a83413fb-96e3-466e-910b-6d4bab7cdf1d.bin
+2024-12-03 16:57:58,147 - INFO - deleting file fcidump.Mn0_vdz.a83413fb-96e3-466e-910b-6d4bab7cdf1d.
+2024-12-03 16:57:58,156 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 16:57:58,162 - INFO - this script has been running for 6.93 hours.
+2024-12-03 16:57:58,163 - INFO - supporting data file UUID: da9344cd-a191-40aa-a0bd-726e7200facf.
+2024-12-03 16:57:58,163 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Mn0_vdz.da9344cd-a191-40aa-a0bd-726e7200facf.chk.
+2024-12-03 16:57:58,163 - INFO - assuming Mn0_vdz.da9344cd-a191-40aa-a0bd-726e7200facf.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 16:57:58,164 - INFO - task UUID: 24f12fad-130e-44fc-8b07-bc26c5a3d878...
+2024-12-03 16:57:58,165 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:57:58,166 - INFO - number of orbitals:  88
+2024-12-03 16:57:58,166 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 16:57:58,166 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 16:57:58,167 - INFO - moving on ...
+2024-12-03 16:57:58,167 - INFO - parsing ../problem_instances/problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json
+2024-12-03 16:57:58,168 - INFO - problem_instance UUID: 2e61ba35-b6b0-42b5-b3e8-d25bd83145ba
+2024-12-03 16:57:58,168 - INFO - problem_instance short name: p2_0
+2024-12-03 16:57:58,168 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 16:57:58,169 - INFO - task UUID: 084acde0-d1c7-4721-aa45-acb4832e0998...
+2024-12-03 16:57:58,170 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:57:58,171 - INFO - attempting to process the Hamiltonian...
+2024-12-03 16:57:58,171 - INFO - number of supporting files: 2
+2024-12-03 16:57:58,172 - INFO - supporting data file UUID: 7702bafa-2620-4d12-8ec6-e8c6246d385a.
+2024-12-03 16:57:58,172 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz.
+2024-12-03 16:57:58,172 - INFO - assuming fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz is an FCIDUMP file.
+2024-12-03 16:57:58,179 - INFO - number of entries in Hamiltonian_features.csv:  114
+2024-12-03 16:57:58,180 - INFO - instance_data_object_uuid 7702bafa-2620-4d12-8ec6-e8c6246d385a is already in the feature database.  Skipping it!
+2024-12-03 16:57:58,180 - INFO - supporting data file UUID: f08ade09-d3e1-469c-8d7f-3a6b8734e06e.
+2024-12-03 16:57:58,181 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk.
+2024-12-03 16:57:58,181 - INFO - assuming p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 16:57:58,181 - INFO - task UUID: e61df0de-0a97-4204-9fb9-3995c30d7999...
+2024-12-03 16:57:58,183 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:57:58,184 - INFO - number of orbitals:  118
+2024-12-03 16:57:58,184 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 16:57:58,184 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 16:57:58,185 - INFO - moving on ...
+2024-12-03 16:57:58,185 - INFO - task UUID: 23a06c81-be81-4f88-98ab-9e7030c909ef...
+2024-12-03 16:57:58,187 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:57:58,188 - INFO - number of orbitals:  68
+2024-12-03 16:57:58,188 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 16:57:58,189 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 16:57:58,189 - INFO - moving on ...
+2024-12-03 16:57:58,190 - INFO - parsing ../problem_instances/problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json
+2024-12-03 16:57:58,190 - INFO - problem_instance UUID: 67f72316-2262-44fb-8c0a-e159e1cd0cf0
+2024-12-03 16:57:58,191 - INFO - problem_instance short name: Sc_0
+2024-12-03 16:57:58,192 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 16:57:58,192 - INFO - task UUID: fb87d637-aaab-4e8f-8898-4ecca8bd0fe0...
+2024-12-03 16:57:58,193 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 16:57:58,194 - INFO - attempting to process the Hamiltonian...
+2024-12-03 16:57:58,194 - INFO - number of supporting files: 2
+2024-12-03 16:57:58,195 - INFO - supporting data file UUID: 9da0b1fb-c6a5-4da5-b390-3920e3c26154.
+2024-12-03 16:57:58,195 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc0_vdz.9da0b1fb-c6a5-4da5-b390-3920e3c26154.gz.
+2024-12-03 16:57:58,195 - INFO - assuming fcidump.Sc0_vdz.9da0b1fb-c6a5-4da5-b390-3920e3c26154.gz is an FCIDUMP file.
+2024-12-03 16:57:58,203 - INFO - number of entries in Hamiltonian_features.csv:  114
+2024-12-03 16:57:58,204 - INFO - did NOT find instance_data_object_uuid 9da0b1fb-c6a5-4da5-b390-3920e3c26154 in database.
+2024-12-03 16:57:58,204 - INFO - Processing instance_data_object_uuid 9da0b1fb-c6a5-4da5-b390-3920e3c26154 ...
+2024-12-03 16:57:58,205 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc0_vdz.9da0b1fb-c6a5-4da5-b390-3920e3c26154.gz...
+2024-12-03 16:57:58,247 - INFO - Connected (version 2.0, client 0)
+2024-12-03 16:57:58,754 - INFO - Authentication (publickey) successful!
+2024-12-03 16:57:58,768 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 16:57:59,241 - INFO - [chan 0] sftp session closed.
+2024-12-03 16:57:59,242 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 16:57:59,242 - INFO - decompressing file fcidump.Sc0_vdz.9da0b1fb-c6a5-4da5-b390-3920e3c26154.gz...
+2024-12-03 16:57:59,578 - INFO - this script has been running for 6.93 hours.
+2024-12-03 16:57:59,578 - INFO - ===============================================
+2024-12-03 16:57:59,578 - INFO - calculating Hamiltonian features...
+2024-12-03 16:57:59,578 - INFO - reading data from fcidump.Sc0_vdz.9da0b1fb-c6a5-4da5-b390-3920e3c26154
+2024-12-03 16:58:01,869 - INFO - finished reading FCIDUMP data.
+2024-12-03 16:58:01,870 - INFO - data['NORB']: 54
+2024-12-03 16:58:01,870 - INFO - len(data['H1']): 54
+2024-12-03 16:58:01,870 - INFO - ao2mo.restore...
+2024-12-03 16:58:01,897 - INFO - done.
+2024-12-03 16:58:01,897 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 16:58:01,897 - INFO - done.
+2024-12-03 16:58:01,897 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 17:10:03,687 - INFO - done.
+2024-12-03 17:10:03,687 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 17:10:27,196 - INFO - done.
+2024-12-03 17:10:27,196 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 17:10:29,445 - INFO - done.
+2024-12-03 17:10:29,446 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 17:10:31,083 - INFO - done.
+2024-12-03 17:10:31,084 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 17:10:31,085 - INFO - done.
+2024-12-03 17:10:31,085 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 17:10:31,085 - INFO - done.
+2024-12-03 17:10:31,347 - INFO - Hamiltonian features calculation run time (seconds): 751.768898
+2024-12-03 17:10:31,348 - INFO - wrote df_eigs to file: df_eigs.9da0b1fb-c6a5-4da5-b390-3920e3c26154.bin
+2024-12-03 17:10:31,348 - INFO - deleting file fcidump.Sc0_vdz.9da0b1fb-c6a5-4da5-b390-3920e3c26154.
+2024-12-03 17:10:31,354 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 17:10:31,359 - INFO - this script has been running for 7.14 hours.
+2024-12-03 17:10:31,359 - INFO - supporting data file UUID: 11066a5f-4cab-41ed-9bcf-bc34a77d52c6.
+2024-12-03 17:10:31,359 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Sc0_vdz.11066a5f-4cab-41ed-9bcf-bc34a77d52c6.chk.
+2024-12-03 17:10:31,359 - INFO - assuming Sc0_vdz.11066a5f-4cab-41ed-9bcf-bc34a77d52c6.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 17:10:31,360 - INFO - task UUID: 96c6a0d7-8a1e-4189-a934-833b80ade346...
+2024-12-03 17:10:31,361 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 17:10:31,362 - INFO - number of orbitals:  135
+2024-12-03 17:10:31,362 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 17:10:31,362 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 17:10:31,363 - INFO - moving on ...
+2024-12-03 17:10:31,363 - INFO - task UUID: dc1da839-0ccc-434c-bf9c-a3874ffc3b1c...
+2024-12-03 17:10:31,364 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 17:10:31,364 - INFO - number of orbitals:  88
+2024-12-03 17:10:31,365 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 17:10:31,365 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 17:10:31,365 - INFO - moving on ...
+2024-12-03 17:10:31,365 - INFO - parsing ../problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json
+2024-12-03 17:10:31,366 - INFO - problem_instance UUID: 3987b2dd-25bc-44e2-b516-dbc3f670a9c3
+2024-12-03 17:10:31,366 - INFO - problem_instance short name: c_o2_0
+2024-12-03 17:10:31,366 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 17:10:31,366 - INFO - task UUID: 615c9d78-2b84-4c7b-ab6b-ba05b188f50a...
+2024-12-03 17:10:31,368 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 17:10:31,368 - INFO - attempting to process the Hamiltonian...
+2024-12-03 17:10:31,368 - INFO - number of supporting files: 2
+2024-12-03 17:10:31,369 - INFO - supporting data file UUID: b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.
+2024-12-03 17:10:31,369 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz.
+2024-12-03 17:10:31,369 - INFO - assuming fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz is an FCIDUMP file.
+2024-12-03 17:10:31,376 - INFO - number of entries in Hamiltonian_features.csv:  115
+2024-12-03 17:10:31,377 - INFO - instance_data_object_uuid b45cfaee-dd16-4f80-963d-ab0f9cc4dab5 is already in the feature database.  Skipping it!
+2024-12-03 17:10:31,377 - INFO - supporting data file UUID: 6220544f-c707-41a9-ad9a-40ff8ecd9806.
+2024-12-03 17:10:31,377 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o2_cc-pVDZ.6220544f-c707-41a9-ad9a-40ff8ecd9806.chk.
+2024-12-03 17:10:31,378 - INFO - assuming c_o2_cc-pVDZ.6220544f-c707-41a9-ad9a-40ff8ecd9806.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 17:10:31,378 - INFO - task UUID: a091c1a1-bde2-4a83-bf58-5010f7a8e1d4...
+2024-12-03 17:10:31,379 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 17:10:31,380 - INFO - number of orbitals:  90
+2024-12-03 17:10:31,380 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 17:10:31,380 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 17:10:31,380 - INFO - moving on ...
+2024-12-03 17:10:31,380 - INFO - parsing ../problem_instances/problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json
+2024-12-03 17:10:31,380 - INFO - problem_instance UUID: 1c3155e0-3679-4eff-bed0-57a1082672c3
+2024-12-03 17:10:31,380 - INFO - problem_instance short name: c_o_0
+2024-12-03 17:10:31,380 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 17:10:31,380 - INFO - task UUID: 02588640-a5ae-48e6-b28b-f6759886ab70...
+2024-12-03 17:10:31,381 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 17:10:31,381 - INFO - attempting to process the Hamiltonian...
+2024-12-03 17:10:31,381 - INFO - number of supporting files: 2
+2024-12-03 17:10:31,382 - INFO - supporting data file UUID: 5de3dbbd-1d79-45c9-ac75-4140ae123baa.
+2024-12-03 17:10:31,382 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz.
+2024-12-03 17:10:31,382 - INFO - assuming fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz is an FCIDUMP file.
+2024-12-03 17:10:31,388 - INFO - number of entries in Hamiltonian_features.csv:  115
+2024-12-03 17:10:31,388 - INFO - instance_data_object_uuid 5de3dbbd-1d79-45c9-ac75-4140ae123baa is already in the feature database.  Skipping it!
+2024-12-03 17:10:31,388 - INFO - supporting data file UUID: b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.
+2024-12-03 17:10:31,388 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk.
+2024-12-03 17:10:31,389 - INFO - assuming c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 17:10:31,389 - INFO - task UUID: 7ea61c79-c0e5-453b-8fd0-b176cb8821a7...
+2024-12-03 17:10:31,390 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 17:10:31,390 - INFO - number of orbitals:  110
+2024-12-03 17:10:31,390 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 17:10:31,390 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 17:10:31,390 - INFO - moving on ...
+2024-12-03 17:10:31,390 - INFO - task UUID: a92f6594-5ccc-4385-9cb5-8c21b4407dcf...
+2024-12-03 17:10:31,391 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 17:10:31,391 - INFO - number of orbitals:  60
+2024-12-03 17:10:31,391 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 17:10:31,391 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 17:10:31,391 - INFO - moving on ...
+2024-12-03 17:10:31,392 - INFO - parsing ../problem_instances/problem_instance.ru_macho.b78a10f2-ce8a-43c0-69ec-4cf666d8e85c.json
+2024-12-03 17:10:31,392 - INFO - problem_instance UUID: b78a10f2-ce8a-43c0-69ec-4cf666d8e85c
+2024-12-03 17:10:31,392 - INFO - problem_instance short name: ru_macho
+2024-12-03 17:10:31,392 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-03 17:10:31,392 - INFO - task UUID: 4357d5bb-ed2b-466a-947b-e868afb81d3d...
+2024-12-03 17:10:31,392 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 17:10:31,392 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 17:10:31,392 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 17:10:31,393 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 17:10:31,394 - INFO - attempting to process the Hamiltonian...
+2024-12-03 17:10:31,394 - INFO - number of supporting files: 1
+2024-12-03 17:10:31,394 - INFO - supporting data file UUID: 1dc29784-ab7f-45a1-9821-31fea4363d74.
+2024-12-03 17:10:31,394 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz.
+2024-12-03 17:10:31,394 - INFO - assuming fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz is an FCIDUMP file.
+2024-12-03 17:10:31,401 - INFO - number of entries in Hamiltonian_features.csv:  115
+2024-12-03 17:10:31,401 - INFO - instance_data_object_uuid 1dc29784-ab7f-45a1-9821-31fea4363d74 is already in the feature database.  Skipping it!
+2024-12-03 17:10:31,401 - INFO - task UUID: b164af91-a758-445c-8e78-610ffd2ad795...
+2024-12-03 17:10:31,402 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 17:10:31,402 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 17:10:31,402 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 17:10:31,403 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 17:10:31,404 - INFO - attempting to process the Hamiltonian...
+2024-12-03 17:10:31,404 - INFO - number of supporting files: 1
+2024-12-03 17:10:31,404 - INFO - supporting data file UUID: 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.
+2024-12-03 17:10:31,404 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz.
+2024-12-03 17:10:31,404 - INFO - assuming fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz is an FCIDUMP file.
+2024-12-03 17:10:31,411 - INFO - number of entries in Hamiltonian_features.csv:  115
+2024-12-03 17:10:31,412 - INFO - instance_data_object_uuid 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2 is already in the feature database.  Skipping it!
+2024-12-03 17:10:31,412 - INFO - task UUID: 28bd4997-c04c-4914-9984-0101713041fe...
+2024-12-03 17:10:31,412 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 17:10:31,412 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 17:10:31,412 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 17:10:31,413 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 17:10:31,414 - INFO - attempting to process the Hamiltonian...
+2024-12-03 17:10:31,414 - INFO - number of supporting files: 1
+2024-12-03 17:10:31,414 - INFO - supporting data file UUID: 587f69a8-4295-4d6d-811e-0eacfbc5f6dd.
+2024-12-03 17:10:31,414 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz.
+2024-12-03 17:10:31,414 - INFO - assuming fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz is an FCIDUMP file.
+2024-12-03 17:10:31,421 - INFO - number of entries in Hamiltonian_features.csv:  115
+2024-12-03 17:10:31,422 - INFO - instance_data_object_uuid 587f69a8-4295-4d6d-811e-0eacfbc5f6dd is already in the feature database.  Skipping it!
+2024-12-03 17:10:31,422 - INFO - task UUID: dcf2b441-b297-4a89-ae18-5778ec2d674d...
+2024-12-03 17:10:31,422 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 17:10:31,422 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 17:10:31,422 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 17:10:31,423 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 17:10:31,424 - INFO - attempting to process the Hamiltonian...
+2024-12-03 17:10:31,424 - INFO - number of supporting files: 1
+2024-12-03 17:10:31,424 - INFO - supporting data file UUID: 46aea10c-d57f-4133-9837-3c57d474d9a2.
+2024-12-03 17:10:31,424 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz.
+2024-12-03 17:10:31,424 - INFO - assuming fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz is an FCIDUMP file.
+2024-12-03 17:10:31,431 - INFO - number of entries in Hamiltonian_features.csv:  115
+2024-12-03 17:10:31,432 - INFO - instance_data_object_uuid 46aea10c-d57f-4133-9837-3c57d474d9a2 is already in the feature database.  Skipping it!
+2024-12-03 17:10:31,432 - INFO - task UUID: 6346b7fe-a4a5-4b10-a79b-706d4339923e...
+2024-12-03 17:10:31,432 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 17:10:31,432 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 17:10:31,432 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 17:10:31,433 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 17:10:31,434 - INFO - attempting to process the Hamiltonian...
+2024-12-03 17:10:31,434 - INFO - number of supporting files: 1
+2024-12-03 17:10:31,434 - INFO - supporting data file UUID: 496aaf89-2cdf-43cf-8b25-246e915cc8b5.
+2024-12-03 17:10:31,434 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz.
+2024-12-03 17:10:31,434 - INFO - assuming fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz is an FCIDUMP file.
+2024-12-03 17:10:31,441 - INFO - number of entries in Hamiltonian_features.csv:  115
+2024-12-03 17:10:31,442 - INFO - instance_data_object_uuid 496aaf89-2cdf-43cf-8b25-246e915cc8b5 is already in the feature database.  Skipping it!
+2024-12-03 17:10:31,442 - INFO - task UUID: 68db6781-dd54-43c4-b667-7b754c4d5cdb...
+2024-12-03 17:10:31,442 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 17:10:31,442 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 17:10:31,442 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 17:10:31,443 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 17:10:31,444 - INFO - attempting to process the Hamiltonian...
+2024-12-03 17:10:31,444 - INFO - number of supporting files: 1
+2024-12-03 17:10:31,444 - INFO - supporting data file UUID: 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.
+2024-12-03 17:10:31,444 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz.
+2024-12-03 17:10:31,444 - INFO - assuming fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz is an FCIDUMP file.
+2024-12-03 17:10:31,452 - INFO - number of entries in Hamiltonian_features.csv:  115
+2024-12-03 17:10:31,452 - INFO - instance_data_object_uuid 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7 is already in the feature database.  Skipping it!
+2024-12-03 17:10:31,452 - INFO - task UUID: d3ecd428-ee03-4d8b-aa14-af4d935781ed...
+2024-12-03 17:10:31,452 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 17:10:31,452 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 17:10:31,452 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 17:10:31,453 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 17:10:31,454 - INFO - attempting to process the Hamiltonian...
+2024-12-03 17:10:31,454 - INFO - number of supporting files: 1
+2024-12-03 17:10:31,454 - INFO - supporting data file UUID: e5e63f77-dbaa-431c-a53f-93c0f4c0758d.
+2024-12-03 17:10:31,454 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.4_ts_ru_macho_co2_noncan_0.2_new.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.gz.
+2024-12-03 17:10:31,454 - INFO - assuming fcidump.4_ts_ru_macho_co2_noncan_0.2_new.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.gz is an FCIDUMP file.
+2024-12-03 17:10:31,461 - INFO - number of entries in Hamiltonian_features.csv:  115
+2024-12-03 17:10:31,462 - INFO - instance_data_object_uuid e5e63f77-dbaa-431c-a53f-93c0f4c0758d is already in the feature database.  Skipping it!
+2024-12-03 17:10:31,462 - INFO - task UUID: 89253c8f-0f01-4046-a138-1bada22f0a6a...
+2024-12-03 17:10:31,462 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 17:10:31,462 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 17:10:31,462 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 17:10:31,463 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 17:10:31,464 - INFO - attempting to process the Hamiltonian...
+2024-12-03 17:10:31,464 - INFO - number of supporting files: 1
+2024-12-03 17:10:31,464 - INFO - supporting data file UUID: d7bea809-6e34-49f8-8daf-8d728dd18268.
+2024-12-03 17:10:31,464 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz.
+2024-12-03 17:10:31,464 - INFO - assuming fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz is an FCIDUMP file.
+2024-12-03 17:10:31,471 - INFO - number of entries in Hamiltonian_features.csv:  115
+2024-12-03 17:10:31,472 - INFO - instance_data_object_uuid d7bea809-6e34-49f8-8daf-8d728dd18268 is already in the feature database.  Skipping it!
+2024-12-03 17:10:31,472 - INFO - task UUID: 842d2152-2f91-4dce-b088-7ed26afb2381...
+2024-12-03 17:10:31,472 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 17:10:31,472 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 17:10:31,472 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 17:10:31,473 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 17:10:31,474 - INFO - attempting to process the Hamiltonian...
+2024-12-03 17:10:31,474 - INFO - number of supporting files: 1
+2024-12-03 17:10:31,474 - INFO - supporting data file UUID: 73ae455f-a729-4fac-a626-5654b03c1ef5.
+2024-12-03 17:10:31,474 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.6_ts_ru_macho_melact_noncan_0.2_new.73ae455f-a729-4fac-a626-5654b03c1ef5.gz.
+2024-12-03 17:10:31,474 - INFO - assuming fcidump.6_ts_ru_macho_melact_noncan_0.2_new.73ae455f-a729-4fac-a626-5654b03c1ef5.gz is an FCIDUMP file.
+2024-12-03 17:10:31,481 - INFO - number of entries in Hamiltonian_features.csv:  115
+2024-12-03 17:10:31,481 - INFO - instance_data_object_uuid 73ae455f-a729-4fac-a626-5654b03c1ef5 is already in the feature database.  Skipping it!
+2024-12-03 17:10:31,481 - INFO - parsing ../problem_instances/problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json
+2024-12-03 17:10:31,482 - INFO - problem_instance UUID: 05abb33d-ecea-406f-8832-31a814b26dfd
+2024-12-03 17:10:31,482 - INFO - problem_instance short name: Fe_0
+2024-12-03 17:10:31,482 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 17:10:31,482 - INFO - task UUID: 5b8f4746-a08b-4ec5-92e2-ce55cc2fdb75...
+2024-12-03 17:10:31,483 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 17:10:31,483 - INFO - attempting to process the Hamiltonian...
+2024-12-03 17:10:31,483 - INFO - number of supporting files: 2
+2024-12-03 17:10:31,483 - INFO - supporting data file UUID: 133ec573-3d06-4582-b2f5-8afe8be8dbe3.
+2024-12-03 17:10:31,483 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe0_vdz.133ec573-3d06-4582-b2f5-8afe8be8dbe3.gz.
+2024-12-03 17:10:31,483 - INFO - assuming fcidump.Fe0_vdz.133ec573-3d06-4582-b2f5-8afe8be8dbe3.gz is an FCIDUMP file.
+2024-12-03 17:10:31,490 - INFO - number of entries in Hamiltonian_features.csv:  115
+2024-12-03 17:10:31,491 - INFO - did NOT find instance_data_object_uuid 133ec573-3d06-4582-b2f5-8afe8be8dbe3 in database.
+2024-12-03 17:10:31,491 - INFO - Processing instance_data_object_uuid 133ec573-3d06-4582-b2f5-8afe8be8dbe3 ...
+2024-12-03 17:10:31,491 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe0_vdz.133ec573-3d06-4582-b2f5-8afe8be8dbe3.gz...
+2024-12-03 17:10:31,533 - INFO - Connected (version 2.0, client 0)
+2024-12-03 17:10:32,031 - INFO - Authentication (publickey) successful!
+2024-12-03 17:10:32,047 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 17:10:34,499 - INFO - [chan 0] sftp session closed.
+2024-12-03 17:10:34,499 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 17:10:34,499 - INFO - decompressing file fcidump.Fe0_vdz.133ec573-3d06-4582-b2f5-8afe8be8dbe3.gz...
+2024-12-03 17:10:35,130 - INFO - this script has been running for 7.14 hours.
+2024-12-03 17:10:35,130 - INFO - ===============================================
+2024-12-03 17:10:35,130 - INFO - calculating Hamiltonian features...
+2024-12-03 17:10:35,130 - INFO - reading data from fcidump.Fe0_vdz.133ec573-3d06-4582-b2f5-8afe8be8dbe3
+2024-12-03 17:10:40,133 - INFO - finished reading FCIDUMP data.
+2024-12-03 17:10:40,133 - INFO - data['NORB']: 54
+2024-12-03 17:10:40,133 - INFO - len(data['H1']): 54
+2024-12-03 17:10:40,133 - INFO - ao2mo.restore...
+2024-12-03 17:10:40,159 - INFO - done.
+2024-12-03 17:10:40,159 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 17:10:40,159 - INFO - done.
+2024-12-03 17:10:40,159 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 17:41:54,670 - INFO - done.
+2024-12-03 17:41:54,670 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 17:43:14,762 - INFO - done.
+2024-12-03 17:43:14,763 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 17:43:24,042 - INFO - done.
+2024-12-03 17:43:24,042 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 17:43:25,652 - INFO - done.
+2024-12-03 17:43:25,652 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 17:43:25,653 - INFO - done.
+2024-12-03 17:43:25,654 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 17:43:25,655 - INFO - done.
+2024-12-03 17:43:26,653 - INFO - Hamiltonian features calculation run time (seconds): 1971.522489
+2024-12-03 17:43:26,654 - INFO - wrote df_eigs to file: df_eigs.133ec573-3d06-4582-b2f5-8afe8be8dbe3.bin
+2024-12-03 17:43:26,655 - INFO - deleting file fcidump.Fe0_vdz.133ec573-3d06-4582-b2f5-8afe8be8dbe3.
+2024-12-03 17:43:26,670 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 17:43:26,676 - INFO - this script has been running for 7.69 hours.
+2024-12-03 17:43:26,676 - INFO - supporting data file UUID: 6644ed13-743e-4f98-8ab9-6c2abf88d032.
+2024-12-03 17:43:26,676 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Fe0_vdz.6644ed13-743e-4f98-8ab9-6c2abf88d032.chk.
+2024-12-03 17:43:26,677 - INFO - assuming Fe0_vdz.6644ed13-743e-4f98-8ab9-6c2abf88d032.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 17:43:26,677 - INFO - task UUID: c63f5f9b-ee73-4887-949b-dd1e74c31874...
+2024-12-03 17:43:26,678 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 17:43:26,679 - INFO - number of orbitals:  88
+2024-12-03 17:43:26,679 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 17:43:26,680 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 17:43:26,680 - INFO - moving on ...
+2024-12-03 17:43:26,680 - INFO - parsing ../problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json
+2024-12-03 17:43:26,681 - INFO - problem_instance UUID: 19cada59-64cc-466c-8809-782a4f574dcc
+2024-12-03 17:43:26,681 - INFO - problem_instance short name: be_0
+2024-12-03 17:43:26,681 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 17:43:26,681 - INFO - task UUID: 3fb92ecd-bcbc-43dd-9f29-aa56ea646b75...
+2024-12-03 17:43:26,683 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 17:43:26,684 - INFO - attempting to process the Hamiltonian...
+2024-12-03 17:43:26,684 - INFO - number of supporting files: 2
+2024-12-03 17:43:26,684 - INFO - supporting data file UUID: cc2b3628-dc13-4a95-8765-37211a995068.
+2024-12-03 17:43:26,684 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz.
+2024-12-03 17:43:26,685 - INFO - assuming fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz is an FCIDUMP file.
+2024-12-03 17:43:26,692 - INFO - number of entries in Hamiltonian_features.csv:  116
+2024-12-03 17:43:26,693 - INFO - instance_data_object_uuid cc2b3628-dc13-4a95-8765-37211a995068 is already in the feature database.  Skipping it!
+2024-12-03 17:43:26,693 - INFO - supporting data file UUID: 79b642b0-4c36-4be3-813f-815ff5d4b99b.
+2024-12-03 17:43:26,693 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk.
+2024-12-03 17:43:26,694 - INFO - assuming be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 17:43:26,694 - INFO - task UUID: afdc2f74-eb52-41ae-b72a-30e5a4c07013...
+2024-12-03 17:43:26,695 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 17:43:26,696 - INFO - attempting to process the Hamiltonian...
+2024-12-03 17:43:26,696 - INFO - number of supporting files: 2
+2024-12-03 17:43:26,696 - INFO - supporting data file UUID: f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.
+2024-12-03 17:43:26,697 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVQZ.f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.gz.
+2024-12-03 17:43:26,697 - INFO - assuming fcidump.be_cc-pVQZ.f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.gz is an FCIDUMP file.
+2024-12-03 17:43:26,705 - INFO - number of entries in Hamiltonian_features.csv:  116
+2024-12-03 17:43:26,706 - INFO - did NOT find instance_data_object_uuid f9afcdc1-ce5c-40dd-ae18-0afc933da5bb in database.
+2024-12-03 17:43:26,706 - INFO - Processing instance_data_object_uuid f9afcdc1-ce5c-40dd-ae18-0afc933da5bb ...
+2024-12-03 17:43:26,706 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVQZ.f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.gz...
+2024-12-03 17:43:26,749 - INFO - Connected (version 2.0, client 0)
+2024-12-03 17:43:27,249 - INFO - Authentication (publickey) successful!
+2024-12-03 17:43:27,265 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 17:43:28,026 - INFO - [chan 0] sftp session closed.
+2024-12-03 17:43:28,027 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 17:43:28,027 - INFO - decompressing file fcidump.be_cc-pVQZ.f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.gz...
+2024-12-03 17:43:28,391 - INFO - this script has been running for 7.69 hours.
+2024-12-03 17:43:28,391 - INFO - ===============================================
+2024-12-03 17:43:28,391 - INFO - calculating Hamiltonian features...
+2024-12-03 17:43:28,391 - INFO - reading data from fcidump.be_cc-pVQZ.f9afcdc1-ce5c-40dd-ae18-0afc933da5bb
+2024-12-03 17:43:30,937 - INFO - finished reading FCIDUMP data.
+2024-12-03 17:43:30,937 - INFO - data['NORB']: 55
+2024-12-03 17:43:30,937 - INFO - len(data['H1']): 55
+2024-12-03 17:43:30,937 - INFO - ao2mo.restore...
+2024-12-03 17:43:30,967 - INFO - done.
+2024-12-03 17:43:30,967 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 17:43:30,968 - INFO - done.
+2024-12-03 17:43:30,968 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 18:01:09,211 - INFO - done.
+2024-12-03 18:01:09,212 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 18:02:38,228 - INFO - done.
+2024-12-03 18:02:38,228 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 18:02:47,557 - INFO - done.
+2024-12-03 18:02:47,558 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 18:02:49,388 - INFO - done.
+2024-12-03 18:02:49,388 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 18:02:49,388 - INFO - done.
+2024-12-03 18:02:49,389 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 18:02:49,389 - INFO - done.
+2024-12-03 18:02:50,144 - INFO - Hamiltonian features calculation run time (seconds): 1161.752586
+2024-12-03 18:02:50,145 - INFO - wrote df_eigs to file: df_eigs.f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.bin
+2024-12-03 18:02:50,145 - INFO - deleting file fcidump.be_cc-pVQZ.f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.
+2024-12-03 18:02:50,152 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 18:02:50,157 - INFO - this script has been running for 8.01 hours.
+2024-12-03 18:02:50,157 - INFO - supporting data file UUID: 26c5cd51-33c9-4c10-969e-07daa488861d.
+2024-12-03 18:02:50,157 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVQZ.26c5cd51-33c9-4c10-969e-07daa488861d.chk.
+2024-12-03 18:02:50,158 - INFO - assuming be_cc-pVQZ.26c5cd51-33c9-4c10-969e-07daa488861d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 18:02:50,158 - INFO - task UUID: 543e2ed4-a12d-495b-a246-1e4d905ad4a3...
+2024-12-03 18:02:50,159 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 18:02:50,160 - INFO - attempting to process the Hamiltonian...
+2024-12-03 18:02:50,160 - INFO - number of supporting files: 2
+2024-12-03 18:02:50,161 - INFO - supporting data file UUID: fdc83bd0-c9bd-47da-abee-99b743b36494.
+2024-12-03 18:02:50,161 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz.
+2024-12-03 18:02:50,161 - INFO - assuming fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz is an FCIDUMP file.
+2024-12-03 18:02:50,168 - INFO - number of entries in Hamiltonian_features.csv:  117
+2024-12-03 18:02:50,169 - INFO - instance_data_object_uuid fdc83bd0-c9bd-47da-abee-99b743b36494 is already in the feature database.  Skipping it!
+2024-12-03 18:02:50,169 - INFO - supporting data file UUID: fedfefb8-56ab-4bf5-8607-fe3950fd5962.
+2024-12-03 18:02:50,170 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk.
+2024-12-03 18:02:50,170 - INFO - assuming be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 18:02:50,170 - INFO - parsing ../problem_instances/problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json
+2024-12-03 18:02:50,170 - INFO - problem_instance UUID: 9b8083ab-ea59-47db-894c-95a0d2ba3cb6
+2024-12-03 18:02:50,171 - INFO - problem_instance short name: h2_o_0
+2024-12-03 18:02:50,171 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 18:02:50,171 - INFO - task UUID: 80d75334-b878-41ec-99a8-b21277f3df60...
+2024-12-03 18:02:50,173 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 18:02:50,173 - INFO - attempting to process the Hamiltonian...
+2024-12-03 18:02:50,173 - INFO - number of supporting files: 2
+2024-12-03 18:02:50,173 - INFO - supporting data file UUID: 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.
+2024-12-03 18:02:50,174 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz.
+2024-12-03 18:02:50,174 - INFO - assuming fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz is an FCIDUMP file.
+2024-12-03 18:02:50,182 - INFO - number of entries in Hamiltonian_features.csv:  117
+2024-12-03 18:02:50,182 - INFO - instance_data_object_uuid 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17 is already in the feature database.  Skipping it!
+2024-12-03 18:02:50,182 - INFO - supporting data file UUID: 3a9877c5-bdd8-42e6-82de-5017afd0758b.
+2024-12-03 18:02:50,183 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk.
+2024-12-03 18:02:50,183 - INFO - assuming h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 18:02:50,183 - INFO - task UUID: 5e576716-0df8-4712-8f03-ea1ac3808e35...
+2024-12-03 18:02:50,185 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 18:02:50,185 - INFO - number of orbitals:  115
+2024-12-03 18:02:50,185 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 18:02:50,186 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 18:02:50,186 - INFO - moving on ...
+2024-12-03 18:02:50,186 - INFO - task UUID: 4e395cc5-b5d2-4b82-95a2-1276262386c8...
+2024-12-03 18:02:50,187 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 18:02:50,188 - INFO - number of orbitals:  58
+2024-12-03 18:02:50,188 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 18:02:50,188 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 18:02:50,189 - INFO - moving on ...
+2024-12-03 18:02:50,189 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
+2024-12-03 18:02:50,189 - INFO - problem_instance UUID: 766ba2da-e72a-4e03-a739-f97269026fc4
+2024-12-03 18:02:50,189 - INFO - problem_instance short name: planted_solution_0011
+2024-12-03 18:02:50,190 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 18:02:50,190 - INFO - task UUID: 0021e256-8e13-42db-839d-e9155e8af82c...
+2024-12-03 18:02:50,191 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 18:02:50,192 - INFO - attempting to process the Hamiltonian...
+2024-12-03 18:02:50,192 - INFO - number of supporting files: 1
+2024-12-03 18:02:50,192 - INFO - supporting data file UUID: befcf6f0-cfcb-49b7-b661-de48ad8a44c8.
+2024-12-03 18:02:50,192 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz.
+2024-12-03 18:02:50,193 - INFO - assuming fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz is an FCIDUMP file.
+2024-12-03 18:02:50,200 - INFO - number of entries in Hamiltonian_features.csv:  117
+2024-12-03 18:02:50,201 - INFO - instance_data_object_uuid befcf6f0-cfcb-49b7-b661-de48ad8a44c8 is already in the feature database.  Skipping it!
+2024-12-03 18:02:50,201 - INFO - parsing ../problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-03 18:02:50,201 - INFO - problem_instance UUID: 0e393c20-3915-42b9-a8aa-29bf53548269
+2024-12-03 18:02:50,201 - INFO - problem_instance short name: cl2_0
+2024-12-03 18:02:50,202 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 18:02:50,202 - INFO - task UUID: c01649e2-8c5c-4827-a037-1ede2159e558...
+2024-12-03 18:02:50,203 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 18:02:50,204 - INFO - attempting to process the Hamiltonian...
+2024-12-03 18:02:50,204 - INFO - number of supporting files: 2
+2024-12-03 18:02:50,204 - INFO - supporting data file UUID: 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.
+2024-12-03 18:02:50,204 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz.
+2024-12-03 18:02:50,205 - INFO - assuming fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz is an FCIDUMP file.
+2024-12-03 18:02:50,211 - INFO - number of entries in Hamiltonian_features.csv:  117
+2024-12-03 18:02:50,212 - INFO - instance_data_object_uuid 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52 is already in the feature database.  Skipping it!
+2024-12-03 18:02:50,212 - INFO - supporting data file UUID: 5277b7f4-854c-45a4-a98e-95db9b40c071.
+2024-12-03 18:02:50,212 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk.
+2024-12-03 18:02:50,213 - INFO - assuming cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 18:02:50,213 - INFO - task UUID: 214bb702-d7bc-4141-8cf3-f6979ba0f67a...
+2024-12-03 18:02:50,214 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 18:02:50,215 - INFO - number of orbitals:  118
+2024-12-03 18:02:50,215 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 18:02:50,215 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 18:02:50,215 - INFO - moving on ...
+2024-12-03 18:02:50,216 - INFO - task UUID: 35e4c771-0f4f-4413-b42f-132f1e606cb0...
+2024-12-03 18:02:50,217 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 18:02:50,217 - INFO - number of orbitals:  68
+2024-12-03 18:02:50,218 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 18:02:50,218 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 18:02:50,218 - INFO - moving on ...
+2024-12-03 18:02:50,218 - INFO - parsing ../problem_instances/problem_instance.benzene.f377cc27-366a-45af-b45a-c8478e4b6199.json
+2024-12-03 18:02:50,219 - INFO - problem_instance UUID: f377cc27-366a-45af-b45a-c8478e4b6199
+2024-12-03 18:02:50,219 - INFO - problem_instance short name: benzene
+2024-12-03 18:02:50,219 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 18:02:50,219 - INFO - task UUID: b86457a4-abf4-43c9-9c08-2397e95b7c0f...
+2024-12-03 18:02:50,220 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 18:02:50,220 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 18:02:50,220 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 18:02:50,221 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 18:02:50,222 - INFO - attempting to process the Hamiltonian...
+2024-12-03 18:02:50,222 - INFO - number of supporting files: 1
+2024-12-03 18:02:50,222 - INFO - supporting data file UUID: 4c655f65-1899-469c-975a-a3caec750697.
+2024-12-03 18:02:50,222 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz.
+2024-12-03 18:02:50,222 - INFO - assuming FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz is an FCIDUMP file.
+2024-12-03 18:02:50,229 - INFO - number of entries in Hamiltonian_features.csv:  117
+2024-12-03 18:02:50,229 - INFO - instance_data_object_uuid 4c655f65-1899-469c-975a-a3caec750697 is already in the feature database.  Skipping it!
+2024-12-03 18:02:50,230 - INFO - task UUID: 7148b36a-0571-4a41-9239-19a97339f68a...
+2024-12-03 18:02:50,230 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 18:02:50,230 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 18:02:50,230 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 18:02:50,231 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 18:02:50,231 - INFO - number of orbitals:  108
+2024-12-03 18:02:50,232 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 18:02:50,232 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 18:02:50,232 - INFO - moving on ...
+2024-12-03 18:02:50,232 - INFO - parsing ../problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json
+2024-12-03 18:02:50,232 - INFO - problem_instance UUID: 674b572a-3d6d-4418-8cc2-4755d90367ee
+2024-12-03 18:02:50,232 - INFO - problem_instance short name: h3_c_s_h_0
+2024-12-03 18:02:50,232 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 18:02:50,232 - INFO - task UUID: ff159145-fd97-486b-bf16-fc766b362ea3...
+2024-12-03 18:02:50,233 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 18:02:50,233 - INFO - attempting to process the Hamiltonian...
+2024-12-03 18:02:50,233 - INFO - number of supporting files: 2
+2024-12-03 18:02:50,233 - INFO - supporting data file UUID: 65a71ea2-097e-472c-b96a-13ddf6a0962c.
+2024-12-03 18:02:50,233 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h3_c_s_h_cc-pVDZ.65a71ea2-097e-472c-b96a-13ddf6a0962c.gz.
+2024-12-03 18:02:50,233 - INFO - assuming fcidump.h3_c_s_h_cc-pVDZ.65a71ea2-097e-472c-b96a-13ddf6a0962c.gz is an FCIDUMP file.
+2024-12-03 18:02:50,240 - INFO - number of entries in Hamiltonian_features.csv:  117
+2024-12-03 18:02:50,240 - INFO - did NOT find instance_data_object_uuid 65a71ea2-097e-472c-b96a-13ddf6a0962c in database.
+2024-12-03 18:02:50,240 - INFO - Processing instance_data_object_uuid 65a71ea2-097e-472c-b96a-13ddf6a0962c ...
+2024-12-03 18:02:50,240 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h3_c_s_h_cc-pVDZ.65a71ea2-097e-472c-b96a-13ddf6a0962c.gz...
+2024-12-03 18:02:50,283 - INFO - Connected (version 2.0, client 0)
+2024-12-03 18:02:50,798 - INFO - Authentication (publickey) successful!
+2024-12-03 18:02:50,812 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 18:02:51,738 - INFO - [chan 0] sftp session closed.
+2024-12-03 18:02:51,738 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 18:02:51,738 - INFO - decompressing file fcidump.h3_c_s_h_cc-pVDZ.65a71ea2-097e-472c-b96a-13ddf6a0962c.gz...
+2024-12-03 18:02:52,113 - INFO - this script has been running for 8.01 hours.
+2024-12-03 18:02:52,113 - INFO - ===============================================
+2024-12-03 18:02:52,113 - INFO - calculating Hamiltonian features...
+2024-12-03 18:02:52,113 - INFO - reading data from fcidump.h3_c_s_h_cc-pVDZ.65a71ea2-097e-472c-b96a-13ddf6a0962c
+2024-12-03 18:02:54,742 - INFO - finished reading FCIDUMP data.
+2024-12-03 18:02:54,742 - INFO - data['NORB']: 52
+2024-12-03 18:02:54,742 - INFO - len(data['H1']): 52
+2024-12-03 18:02:54,742 - INFO - ao2mo.restore...
+2024-12-03 18:02:54,763 - INFO - done.
+2024-12-03 18:02:54,764 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 18:02:54,764 - INFO - done.
+2024-12-03 18:02:54,764 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 18:20:10,701 - INFO - done.
+2024-12-03 18:20:10,701 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 18:21:27,402 - INFO - done.
+2024-12-03 18:21:27,402 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 18:21:35,743 - INFO - done.
+2024-12-03 18:21:35,743 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 18:21:37,066 - INFO - done.
+2024-12-03 18:21:37,067 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 18:21:37,068 - INFO - done.
+2024-12-03 18:21:37,069 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 18:21:37,069 - INFO - done.
+2024-12-03 18:21:37,859 - INFO - Hamiltonian features calculation run time (seconds): 1125.745629
+2024-12-03 18:21:37,861 - INFO - wrote df_eigs to file: df_eigs.65a71ea2-097e-472c-b96a-13ddf6a0962c.bin
+2024-12-03 18:21:37,862 - INFO - deleting file fcidump.h3_c_s_h_cc-pVDZ.65a71ea2-097e-472c-b96a-13ddf6a0962c.
+2024-12-03 18:21:37,869 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 18:21:37,874 - INFO - this script has been running for 8.33 hours.
+2024-12-03 18:21:37,875 - INFO - supporting data file UUID: 2286fa4e-2324-4f1f-990e-6b397286e4d2.
+2024-12-03 18:21:37,875 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h3_c_s_h_cc-pVDZ.2286fa4e-2324-4f1f-990e-6b397286e4d2.chk.
+2024-12-03 18:21:37,876 - INFO - assuming h3_c_s_h_cc-pVDZ.2286fa4e-2324-4f1f-990e-6b397286e4d2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 18:21:37,876 - INFO - parsing ../problem_instances/problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json
+2024-12-03 18:21:37,877 - INFO - problem_instance UUID: 55d0ed82-0560-4448-8459-c2ba00654d9d
+2024-12-03 18:21:37,877 - INFO - problem_instance short name: FeO_0
+2024-12-03 18:21:37,878 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 18:21:37,878 - INFO - task UUID: b8344eb5-f574-4198-b917-8312240ba288...
+2024-12-03 18:21:37,880 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 18:21:37,881 - INFO - number of orbitals:  76
+2024-12-03 18:21:37,881 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 18:21:37,881 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 18:21:37,882 - INFO - moving on ...
+2024-12-03 18:21:37,882 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
+2024-12-03 18:21:37,883 - INFO - problem_instance UUID: 00043d56-ed63-4266-907c-99c95c51b9db
+2024-12-03 18:21:37,883 - INFO - problem_instance short name: planted_solution_0002
+2024-12-03 18:21:37,883 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 18:21:37,883 - INFO - task UUID: 0deae366-42de-4081-914d-db85c6b47168...
+2024-12-03 18:21:37,885 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 18:21:37,885 - INFO - number of orbitals:  69
+2024-12-03 18:21:37,885 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 18:21:37,885 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 18:21:37,885 - INFO - moving on ...
+2024-12-03 18:21:37,885 - INFO - parsing ../problem_instances/problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json
+2024-12-03 18:21:37,885 - INFO - problem_instance UUID: a14a1e28-71c5-4e23-bf6e-dd9662a6df58
+2024-12-03 18:21:37,885 - INFO - problem_instance short name: V_0
+2024-12-03 18:21:37,885 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 18:21:37,885 - INFO - task UUID: 0f0c8766-4bf5-4c1e-991a-9dafe9bc8f27...
+2024-12-03 18:21:37,886 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 18:21:37,887 - INFO - attempting to process the Hamiltonian...
+2024-12-03 18:21:37,887 - INFO - number of supporting files: 2
+2024-12-03 18:21:37,887 - INFO - supporting data file UUID: 950e31e2-142f-480b-b0d1-174381bdb64a.
+2024-12-03 18:21:37,887 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V0_vdz.950e31e2-142f-480b-b0d1-174381bdb64a.gz.
+2024-12-03 18:21:37,887 - INFO - assuming fcidump.V0_vdz.950e31e2-142f-480b-b0d1-174381bdb64a.gz is an FCIDUMP file.
+2024-12-03 18:21:37,894 - INFO - number of entries in Hamiltonian_features.csv:  118
+2024-12-03 18:21:37,894 - INFO - did NOT find instance_data_object_uuid 950e31e2-142f-480b-b0d1-174381bdb64a in database.
+2024-12-03 18:21:37,894 - INFO - Processing instance_data_object_uuid 950e31e2-142f-480b-b0d1-174381bdb64a ...
+2024-12-03 18:21:37,894 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V0_vdz.950e31e2-142f-480b-b0d1-174381bdb64a.gz...
+2024-12-03 18:21:37,941 - INFO - Connected (version 2.0, client 0)
+2024-12-03 18:21:38,504 - INFO - Authentication (publickey) successful!
+2024-12-03 18:21:38,531 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 18:21:39,575 - INFO - [chan 0] sftp session closed.
+2024-12-03 18:21:39,575 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 18:21:39,575 - INFO - decompressing file fcidump.V0_vdz.950e31e2-142f-480b-b0d1-174381bdb64a.gz...
+2024-12-03 18:21:39,976 - INFO - this script has been running for 8.33 hours.
+2024-12-03 18:21:39,976 - INFO - ===============================================
+2024-12-03 18:21:39,976 - INFO - calculating Hamiltonian features...
+2024-12-03 18:21:39,976 - INFO - reading data from fcidump.V0_vdz.950e31e2-142f-480b-b0d1-174381bdb64a
+2024-12-03 18:21:42,931 - INFO - finished reading FCIDUMP data.
+2024-12-03 18:21:42,931 - INFO - data['NORB']: 54
+2024-12-03 18:21:42,931 - INFO - len(data['H1']): 54
+2024-12-03 18:21:42,931 - INFO - ao2mo.restore...
+2024-12-03 18:21:42,955 - INFO - done.
+2024-12-03 18:21:42,955 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 18:21:42,955 - INFO - done.
+2024-12-03 18:21:42,955 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 18:41:28,267 - INFO - done.
+2024-12-03 18:41:28,268 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 18:42:52,610 - INFO - done.
+2024-12-03 18:42:52,610 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 18:43:01,809 - INFO - done.
+2024-12-03 18:43:01,809 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 18:43:03,413 - INFO - done.
+2024-12-03 18:43:03,414 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 18:43:03,415 - INFO - done.
+2024-12-03 18:43:03,415 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 18:43:03,416 - INFO - done.
+2024-12-03 18:43:04,171 - INFO - Hamiltonian features calculation run time (seconds): 1284.194642
+2024-12-03 18:43:04,172 - INFO - wrote df_eigs to file: df_eigs.950e31e2-142f-480b-b0d1-174381bdb64a.bin
+2024-12-03 18:43:04,173 - INFO - deleting file fcidump.V0_vdz.950e31e2-142f-480b-b0d1-174381bdb64a.
+2024-12-03 18:43:04,180 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 18:43:04,186 - INFO - this script has been running for 8.68 hours.
+2024-12-03 18:43:04,186 - INFO - supporting data file UUID: 5b236de2-1bb4-442b-8519-0af6e44d857d.
+2024-12-03 18:43:04,187 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/V0_vdz.5b236de2-1bb4-442b-8519-0af6e44d857d.chk.
+2024-12-03 18:43:04,187 - INFO - assuming V0_vdz.5b236de2-1bb4-442b-8519-0af6e44d857d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 18:43:04,187 - INFO - task UUID: 338f4b6e-775c-413b-a508-9132659ebbc3...
+2024-12-03 18:43:04,189 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 18:43:04,190 - INFO - number of orbitals:  88
+2024-12-03 18:43:04,190 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 18:43:04,190 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 18:43:04,191 - INFO - moving on ...
+2024-12-03 18:43:04,191 - INFO - parsing ../problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-03 18:43:04,192 - INFO - problem_instance UUID: c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7
+2024-12-03 18:43:04,192 - INFO - problem_instance short name: Sc_1
+2024-12-03 18:43:04,192 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 18:43:04,193 - INFO - task UUID: ca6f7678-0952-4fe4-83fe-c4455a682132...
+2024-12-03 18:43:04,194 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 18:43:04,195 - INFO - attempting to process the Hamiltonian...
+2024-12-03 18:43:04,195 - INFO - number of supporting files: 2
+2024-12-03 18:43:04,195 - INFO - supporting data file UUID: 75228927-fac3-4caf-9e09-1fdfe51098a3.
+2024-12-03 18:43:04,196 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc1_vdz.75228927-fac3-4caf-9e09-1fdfe51098a3.gz.
+2024-12-03 18:43:04,196 - INFO - assuming fcidump.Sc1_vdz.75228927-fac3-4caf-9e09-1fdfe51098a3.gz is an FCIDUMP file.
+2024-12-03 18:43:04,203 - INFO - number of entries in Hamiltonian_features.csv:  119
+2024-12-03 18:43:04,203 - INFO - did NOT find instance_data_object_uuid 75228927-fac3-4caf-9e09-1fdfe51098a3 in database.
+2024-12-03 18:43:04,204 - INFO - Processing instance_data_object_uuid 75228927-fac3-4caf-9e09-1fdfe51098a3 ...
+2024-12-03 18:43:04,204 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc1_vdz.75228927-fac3-4caf-9e09-1fdfe51098a3.gz...
+2024-12-03 18:43:04,248 - INFO - Connected (version 2.0, client 0)
+2024-12-03 18:43:04,789 - INFO - Authentication (publickey) successful!
+2024-12-03 18:43:04,810 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 18:43:05,138 - INFO - [chan 0] sftp session closed.
+2024-12-03 18:43:05,139 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 18:43:05,139 - INFO - decompressing file fcidump.Sc1_vdz.75228927-fac3-4caf-9e09-1fdfe51098a3.gz...
+2024-12-03 18:43:05,328 - INFO - this script has been running for 8.68 hours.
+2024-12-03 18:43:05,329 - INFO - ===============================================
+2024-12-03 18:43:05,329 - INFO - calculating Hamiltonian features...
+2024-12-03 18:43:05,329 - INFO - reading data from fcidump.Sc1_vdz.75228927-fac3-4caf-9e09-1fdfe51098a3
+2024-12-03 18:43:06,887 - INFO - finished reading FCIDUMP data.
+2024-12-03 18:43:06,887 - INFO - data['NORB']: 54
+2024-12-03 18:43:06,887 - INFO - len(data['H1']): 54
+2024-12-03 18:43:06,888 - INFO - ao2mo.restore...
+2024-12-03 18:43:06,913 - INFO - done.
+2024-12-03 18:43:06,913 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 18:43:06,913 - INFO - done.
+2024-12-03 18:43:06,913 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 18:50:45,611 - INFO - done.
+2024-12-03 18:50:45,611 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 18:51:07,478 - INFO - done.
+2024-12-03 18:51:07,478 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 18:51:09,493 - INFO - done.
+2024-12-03 18:51:09,493 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 18:51:11,034 - INFO - done.
+2024-12-03 18:51:11,034 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 18:51:11,035 - INFO - done.
+2024-12-03 18:51:11,036 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 18:51:11,036 - INFO - done.
+2024-12-03 18:51:11,274 - INFO - Hamiltonian features calculation run time (seconds): 485.945648
+2024-12-03 18:51:11,276 - INFO - wrote df_eigs to file: df_eigs.75228927-fac3-4caf-9e09-1fdfe51098a3.bin
+2024-12-03 18:51:11,277 - INFO - deleting file fcidump.Sc1_vdz.75228927-fac3-4caf-9e09-1fdfe51098a3.
+2024-12-03 18:51:11,281 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 18:51:11,287 - INFO - this script has been running for 8.82 hours.
+2024-12-03 18:51:11,287 - INFO - supporting data file UUID: 5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.
+2024-12-03 18:51:11,287 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Sc1_vdz.5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.chk.
+2024-12-03 18:51:11,287 - INFO - assuming Sc1_vdz.5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 18:51:11,288 - INFO - task UUID: 10119019-eea2-45c9-a748-e206780c4235...
+2024-12-03 18:51:11,289 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 18:51:11,289 - INFO - number of orbitals:  135
+2024-12-03 18:51:11,289 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 18:51:11,289 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 18:51:11,289 - INFO - moving on ...
+2024-12-03 18:51:11,289 - INFO - task UUID: 78d5e5ba-0b2c-4cfe-92c5-f1c749150015...
+2024-12-03 18:51:11,290 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 18:51:11,290 - INFO - number of orbitals:  88
+2024-12-03 18:51:11,291 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 18:51:11,291 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 18:51:11,291 - INFO - moving on ...
+2024-12-03 18:51:11,291 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
+2024-12-03 18:51:11,291 - INFO - problem_instance UUID: 3aaf0bb4-b412-4746-922a-c380b4024d00
+2024-12-03 18:51:11,291 - INFO - problem_instance short name: planted_solution_0007
+2024-12-03 18:51:11,291 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 18:51:11,291 - INFO - task UUID: d3c058ec-9b13-4a9a-aba0-d3f19091c47b...
+2024-12-03 18:51:11,292 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 18:51:11,292 - INFO - attempting to process the Hamiltonian...
+2024-12-03 18:51:11,292 - INFO - number of supporting files: 1
+2024-12-03 18:51:11,292 - INFO - supporting data file UUID: c594d63e-29c7-462a-b385-f70c6d7d8350.
+2024-12-03 18:51:11,292 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz.
+2024-12-03 18:51:11,292 - INFO - assuming fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz is an FCIDUMP file.
+2024-12-03 18:51:11,300 - INFO - number of entries in Hamiltonian_features.csv:  120
+2024-12-03 18:51:11,300 - INFO - instance_data_object_uuid c594d63e-29c7-462a-b385-f70c6d7d8350 is already in the feature database.  Skipping it!
+2024-12-03 18:51:11,300 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
+2024-12-03 18:51:11,300 - INFO - problem_instance UUID: bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8
+2024-12-03 18:51:11,300 - INFO - problem_instance short name: planted_solution_0010
+2024-12-03 18:51:11,300 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 18:51:11,300 - INFO - task UUID: 7cc1ed5c-0dcb-4315-9e51-2ae94b5cdd02...
+2024-12-03 18:51:11,301 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 18:51:11,302 - INFO - attempting to process the Hamiltonian...
+2024-12-03 18:51:11,302 - INFO - number of supporting files: 1
+2024-12-03 18:51:11,302 - INFO - supporting data file UUID: eea867d0-285e-462d-94ab-15579c782be7.
+2024-12-03 18:51:11,302 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz.
+2024-12-03 18:51:11,302 - INFO - assuming fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz is an FCIDUMP file.
+2024-12-03 18:51:11,309 - INFO - number of entries in Hamiltonian_features.csv:  120
+2024-12-03 18:51:11,309 - INFO - instance_data_object_uuid eea867d0-285e-462d-94ab-15579c782be7 is already in the feature database.  Skipping it!
+2024-12-03 18:51:11,309 - INFO - parsing ../problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json
+2024-12-03 18:51:11,310 - INFO - problem_instance UUID: e2212cdf-adef-454a-b218-05041d723c55
+2024-12-03 18:51:11,310 - INFO - problem_instance short name: MnO_0
+2024-12-03 18:51:11,310 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 18:51:11,310 - INFO - task UUID: f0ee8150-86e2-4f9e-ae35-95af38f3c69e...
+2024-12-03 18:51:11,311 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 18:51:11,311 - INFO - number of orbitals:  76
+2024-12-03 18:51:11,311 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 18:51:11,311 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 18:51:11,311 - INFO - moving on ...
+2024-12-03 18:51:11,311 - INFO - parsing ../problem_instances/problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json
+2024-12-03 18:51:11,311 - INFO - problem_instance UUID: cc7044d7-28e0-4fe2-bd6b-c9c758da4776
+2024-12-03 18:51:11,311 - INFO - problem_instance short name: h2_o2_0
+2024-12-03 18:51:11,311 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 18:51:11,311 - INFO - task UUID: 85743547-31ba-48ff-b854-220e4b9b620f...
+2024-12-03 18:51:11,312 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 18:51:11,313 - INFO - attempting to process the Hamiltonian...
+2024-12-03 18:51:11,313 - INFO - number of supporting files: 2
+2024-12-03 18:51:11,313 - INFO - supporting data file UUID: 459b2739-8810-4cd9-82c4-4285c36a0193.
+2024-12-03 18:51:11,313 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz.
+2024-12-03 18:51:11,313 - INFO - assuming fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz is an FCIDUMP file.
+2024-12-03 18:51:11,320 - INFO - number of entries in Hamiltonian_features.csv:  120
+2024-12-03 18:51:11,320 - INFO - instance_data_object_uuid 459b2739-8810-4cd9-82c4-4285c36a0193 is already in the feature database.  Skipping it!
+2024-12-03 18:51:11,320 - INFO - supporting data file UUID: ba9db214-256b-4302-9fc3-53c07a2a38f7.
+2024-12-03 18:51:11,320 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk.
+2024-12-03 18:51:11,320 - INFO - assuming h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 18:51:11,321 - INFO - task UUID: ae328238-7f54-43e2-bf9a-01c60563e578...
+2024-12-03 18:51:11,322 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 18:51:11,322 - INFO - number of orbitals:  88
+2024-12-03 18:51:11,322 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 18:51:11,322 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 18:51:11,322 - INFO - moving on ...
+2024-12-03 18:51:11,322 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
+2024-12-03 18:51:11,322 - INFO - problem_instance UUID: b57eb979-5c09-4974-97b4-5862e109a1ae
+2024-12-03 18:51:11,322 - INFO - problem_instance short name: planted_solution_0008
+2024-12-03 18:51:11,322 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 18:51:11,322 - INFO - task UUID: af56de36-35aa-44b9-8eb7-b9c1e8f7d0f3...
+2024-12-03 18:51:11,323 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 18:51:11,323 - INFO - attempting to process the Hamiltonian...
+2024-12-03 18:51:11,323 - INFO - number of supporting files: 1
+2024-12-03 18:51:11,323 - INFO - supporting data file UUID: 44060124-8f2d-4a91-80a9-5a29f0f4f716.
+2024-12-03 18:51:11,323 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz.
+2024-12-03 18:51:11,324 - INFO - assuming fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz is an FCIDUMP file.
+2024-12-03 18:51:11,330 - INFO - number of entries in Hamiltonian_features.csv:  120
+2024-12-03 18:51:11,331 - INFO - instance_data_object_uuid 44060124-8f2d-4a91-80a9-5a29f0f4f716 is already in the feature database.  Skipping it!
+2024-12-03 18:51:11,331 - INFO - parsing ../problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json
+2024-12-03 18:51:11,331 - INFO - problem_instance UUID: b1c5ac4e-9b94-4e89-9557-da2026933172
+2024-12-03 18:51:11,331 - INFO - problem_instance short name: c2_h6_0
+2024-12-03 18:51:11,331 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 18:51:11,331 - INFO - task UUID: 15a25e30-cba9-4f63-80a6-ef95a8c79d41...
+2024-12-03 18:51:11,332 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 18:51:11,332 - INFO - number of orbitals:  58
+2024-12-03 18:51:11,332 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 18:51:11,332 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 18:51:11,333 - INFO - moving on ...
+2024-12-03 18:51:11,333 - INFO - parsing ../problem_instances/problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json
+2024-12-03 18:51:11,333 - INFO - problem_instance UUID: 8846a90e-96cb-4bc3-ad06-5388212f728e
+2024-12-03 18:51:11,333 - INFO - problem_instance short name: h_c_n_0
+2024-12-03 18:51:11,333 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 18:51:11,333 - INFO - task UUID: 94db0c2c-89f6-4c3d-b886-a3a6a2bdad1d...
+2024-12-03 18:51:11,334 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 18:51:11,334 - INFO - attempting to process the Hamiltonian...
+2024-12-03 18:51:11,334 - INFO - number of supporting files: 2
+2024-12-03 18:51:11,334 - INFO - supporting data file UUID: 8ab023ed-7cdf-49e6-87d9-369a13f2ac82.
+2024-12-03 18:51:11,334 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz.
+2024-12-03 18:51:11,334 - INFO - assuming fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz is an FCIDUMP file.
+2024-12-03 18:51:11,342 - INFO - number of entries in Hamiltonian_features.csv:  120
+2024-12-03 18:51:11,342 - INFO - instance_data_object_uuid 8ab023ed-7cdf-49e6-87d9-369a13f2ac82 is already in the feature database.  Skipping it!
+2024-12-03 18:51:11,342 - INFO - supporting data file UUID: 46053168-a236-4e18-a305-965bdce3e019.
+2024-12-03 18:51:11,342 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk.
+2024-12-03 18:51:11,342 - INFO - assuming h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 18:51:11,342 - INFO - task UUID: c5ef4702-fc8d-4168-b594-8d5872fdb523...
+2024-12-03 18:51:11,343 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 18:51:11,344 - INFO - number of orbitals:  74
+2024-12-03 18:51:11,344 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 18:51:11,344 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 18:51:11,344 - INFO - moving on ...
+2024-12-03 18:51:11,344 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
+2024-12-03 18:51:11,344 - INFO - problem_instance UUID: a37c86c0-1937-4f05-83ab-08a5fd104b7e
+2024-12-03 18:51:11,344 - INFO - problem_instance short name: planted_solution_0003
+2024-12-03 18:51:11,344 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 18:51:11,344 - INFO - task UUID: 472bbfb1-c081-4df6-b966-32ce1194ab8c...
+2024-12-03 18:51:11,345 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 18:51:11,345 - INFO - attempting to process the Hamiltonian...
+2024-12-03 18:51:11,345 - INFO - number of supporting files: 1
+2024-12-03 18:51:11,345 - INFO - supporting data file UUID: efddd28a-383d-4929-9335-22e54ba2ffbe.
+2024-12-03 18:51:11,345 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz.
+2024-12-03 18:51:11,345 - INFO - assuming fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz is an FCIDUMP file.
+2024-12-03 18:51:11,352 - INFO - number of entries in Hamiltonian_features.csv:  120
+2024-12-03 18:51:11,353 - INFO - instance_data_object_uuid efddd28a-383d-4929-9335-22e54ba2ffbe is already in the feature database.  Skipping it!
+2024-12-03 18:51:11,353 - INFO - parsing ../problem_instances/problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
+2024-12-03 18:51:11,353 - INFO - problem_instance UUID: 664ec8e4-09d5-41cc-6266-ddb26219366f
+2024-12-03 18:51:11,353 - INFO - problem_instance short name: mo_n2
+2024-12-03 18:51:11,353 - INFO - contains 4 associated tasks (Hamiltonians).
+2024-12-03 18:51:11,353 - INFO - task UUID: 00ba4917-d66a-4335-819f-43390dfc9929...
+2024-12-03 18:51:11,353 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 18:51:11,353 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 18:51:11,353 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 18:51:11,354 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 18:51:11,355 - INFO - attempting to process the Hamiltonian...
+2024-12-03 18:51:11,355 - INFO - number of supporting files: 1
+2024-12-03 18:51:11,355 - INFO - supporting data file UUID: 23aa47ca-9afe-4086-bd97-75de310e033e.
+2024-12-03 18:51:11,355 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz.
+2024-12-03 18:51:11,355 - INFO - assuming fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz is an FCIDUMP file.
+2024-12-03 18:51:11,363 - INFO - number of entries in Hamiltonian_features.csv:  120
+2024-12-03 18:51:11,363 - INFO - instance_data_object_uuid 23aa47ca-9afe-4086-bd97-75de310e033e is already in the feature database.  Skipping it!
+2024-12-03 18:51:11,363 - INFO - task UUID: b9cc699a-80f8-4280-9731-23dee4d5a6a5...
+2024-12-03 18:51:11,363 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 18:51:11,363 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 18:51:11,363 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 18:51:11,364 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 18:51:11,365 - INFO - attempting to process the Hamiltonian...
+2024-12-03 18:51:11,365 - INFO - number of supporting files: 1
+2024-12-03 18:51:11,365 - INFO - supporting data file UUID: e10bd99a-435c-41cd-84f1-41bd67890fc7.
+2024-12-03 18:51:11,365 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.gz.
+2024-12-03 18:51:11,365 - INFO - assuming fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.gz is an FCIDUMP file.
+2024-12-03 18:51:11,372 - INFO - number of entries in Hamiltonian_features.csv:  120
+2024-12-03 18:51:11,373 - INFO - instance_data_object_uuid e10bd99a-435c-41cd-84f1-41bd67890fc7 is already in the feature database.  Skipping it!
+2024-12-03 18:51:11,373 - INFO - task UUID: dfd78a05-437d-4667-88d7-7e2a3384b816...
+2024-12-03 18:51:11,373 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 18:51:11,373 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 18:51:11,373 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 18:51:11,374 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 18:51:11,375 - INFO - attempting to process the Hamiltonian...
+2024-12-03 18:51:11,375 - INFO - number of supporting files: 1
+2024-12-03 18:51:11,375 - INFO - supporting data file UUID: b71baf3c-d5f0-4f8d-aead-648ba69a058e.
+2024-12-03 18:51:11,375 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.gz.
+2024-12-03 18:51:11,375 - INFO - assuming fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.gz is an FCIDUMP file.
+2024-12-03 18:51:11,382 - INFO - number of entries in Hamiltonian_features.csv:  120
+2024-12-03 18:51:11,382 - INFO - instance_data_object_uuid b71baf3c-d5f0-4f8d-aead-648ba69a058e is already in the feature database.  Skipping it!
+2024-12-03 18:51:11,382 - INFO - task UUID: 35c1aee4-4ef3-4e18-bc2a-377cf45e8fa1...
+2024-12-03 18:51:11,382 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 18:51:11,383 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 18:51:11,383 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 18:51:11,384 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 18:51:11,384 - INFO - attempting to process the Hamiltonian...
+2024-12-03 18:51:11,384 - INFO - number of supporting files: 1
+2024-12-03 18:51:11,384 - INFO - supporting data file UUID: 77c12db8-c32e-4f88-8552-9762a0fff763.
+2024-12-03 18:51:11,385 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz.
+2024-12-03 18:51:11,385 - INFO - assuming fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz is an FCIDUMP file.
+2024-12-03 18:51:11,392 - INFO - number of entries in Hamiltonian_features.csv:  120
+2024-12-03 18:51:11,392 - INFO - instance_data_object_uuid 77c12db8-c32e-4f88-8552-9762a0fff763 is already in the feature database.  Skipping it!
+2024-12-03 18:51:11,392 - INFO - parsing ../problem_instances/problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json
+2024-12-03 18:51:11,393 - INFO - problem_instance UUID: e3e78b41-577d-4536-a63f-7e968eeb6493
+2024-12-03 18:51:11,393 - INFO - problem_instance short name: f2_0
+2024-12-03 18:51:11,393 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 18:51:11,393 - INFO - task UUID: 94fc2317-29af-43a1-aaec-dade9850ca27...
+2024-12-03 18:51:11,394 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 18:51:11,394 - INFO - attempting to process the Hamiltonian...
+2024-12-03 18:51:11,394 - INFO - number of supporting files: 2
+2024-12-03 18:51:11,394 - INFO - supporting data file UUID: ac269a87-2bc4-458e-8f4a-64f524c77044.
+2024-12-03 18:51:11,394 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz.
+2024-12-03 18:51:11,394 - INFO - assuming fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz is an FCIDUMP file.
+2024-12-03 18:51:11,401 - INFO - number of entries in Hamiltonian_features.csv:  120
+2024-12-03 18:51:11,402 - INFO - instance_data_object_uuid ac269a87-2bc4-458e-8f4a-64f524c77044 is already in the feature database.  Skipping it!
+2024-12-03 18:51:11,402 - INFO - supporting data file UUID: 6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.
+2024-12-03 18:51:11,402 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk.
+2024-12-03 18:51:11,402 - INFO - assuming f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 18:51:11,402 - INFO - task UUID: fa8e83f2-cec5-4609-9b77-d713608a6b53...
+2024-12-03 18:51:11,403 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 18:51:11,403 - INFO - number of orbitals:  110
+2024-12-03 18:51:11,403 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 18:51:11,403 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 18:51:11,403 - INFO - moving on ...
+2024-12-03 18:51:11,403 - INFO - task UUID: 3fb371ad-c738-40ae-b9ae-80e5bce8f2ac...
+2024-12-03 18:51:11,404 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 18:51:11,405 - INFO - number of orbitals:  60
+2024-12-03 18:51:11,405 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 18:51:11,405 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 18:51:11,405 - INFO - moving on ...
+2024-12-03 18:51:11,405 - INFO - parsing ../problem_instances/problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json
+2024-12-03 18:51:11,405 - INFO - problem_instance UUID: 1448d27d-bfa9-470f-a6c8-864a295b66f4
+2024-12-03 18:51:11,405 - INFO - problem_instance short name: Cu_0
+2024-12-03 18:51:11,405 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 18:51:11,405 - INFO - task UUID: 7f0518e8-e2c8-4912-8268-4de4cd504084...
+2024-12-03 18:51:11,406 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 18:51:11,406 - INFO - attempting to process the Hamiltonian...
+2024-12-03 18:51:11,406 - INFO - number of supporting files: 2
+2024-12-03 18:51:11,406 - INFO - supporting data file UUID: 48434e2f-f09e-474e-b98c-af180386a258.
+2024-12-03 18:51:11,406 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu0_vdz.48434e2f-f09e-474e-b98c-af180386a258.gz.
+2024-12-03 18:51:11,406 - INFO - assuming fcidump.Cu0_vdz.48434e2f-f09e-474e-b98c-af180386a258.gz is an FCIDUMP file.
+2024-12-03 18:51:11,414 - INFO - number of entries in Hamiltonian_features.csv:  120
+2024-12-03 18:51:11,414 - INFO - did NOT find instance_data_object_uuid 48434e2f-f09e-474e-b98c-af180386a258 in database.
+2024-12-03 18:51:11,414 - INFO - Processing instance_data_object_uuid 48434e2f-f09e-474e-b98c-af180386a258 ...
+2024-12-03 18:51:11,414 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu0_vdz.48434e2f-f09e-474e-b98c-af180386a258.gz...
+2024-12-03 18:51:11,460 - INFO - Connected (version 2.0, client 0)
+2024-12-03 18:51:12,108 - INFO - Authentication (publickey) successful!
+2024-12-03 18:51:12,128 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 18:51:12,701 - INFO - [chan 0] sftp session closed.
+2024-12-03 18:51:12,702 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 18:51:12,702 - INFO - decompressing file fcidump.Cu0_vdz.48434e2f-f09e-474e-b98c-af180386a258.gz...
+2024-12-03 18:51:13,066 - INFO - this script has been running for 8.82 hours.
+2024-12-03 18:51:13,066 - INFO - ===============================================
+2024-12-03 18:51:13,067 - INFO - calculating Hamiltonian features...
+2024-12-03 18:51:13,067 - INFO - reading data from fcidump.Cu0_vdz.48434e2f-f09e-474e-b98c-af180386a258
+2024-12-03 18:51:15,363 - INFO - finished reading FCIDUMP data.
+2024-12-03 18:51:15,363 - INFO - data['NORB']: 54
+2024-12-03 18:51:15,363 - INFO - len(data['H1']): 54
+2024-12-03 18:51:15,363 - INFO - ao2mo.restore...
+2024-12-03 18:51:15,387 - INFO - done.
+2024-12-03 18:51:15,387 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 18:51:15,387 - INFO - done.
+2024-12-03 18:51:15,387 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 19:08:01,046 - INFO - done.
+2024-12-03 19:08:01,046 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 19:09:26,958 - INFO - done.
+2024-12-03 19:09:26,958 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 19:09:36,582 - INFO - done.
+2024-12-03 19:09:36,582 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 19:09:38,100 - INFO - done.
+2024-12-03 19:09:38,100 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 19:09:38,100 - INFO - done.
+2024-12-03 19:09:38,101 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 19:09:38,101 - INFO - done.
+2024-12-03 19:09:38,789 - INFO - Hamiltonian features calculation run time (seconds): 1105.721985
+2024-12-03 19:09:38,789 - INFO - wrote df_eigs to file: df_eigs.48434e2f-f09e-474e-b98c-af180386a258.bin
+2024-12-03 19:09:38,789 - INFO - deleting file fcidump.Cu0_vdz.48434e2f-f09e-474e-b98c-af180386a258.
+2024-12-03 19:09:38,794 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 19:09:38,799 - INFO - this script has been running for 9.13 hours.
+2024-12-03 19:09:38,799 - INFO - supporting data file UUID: 08885387-3319-4489-9487-56a333abf06b.
+2024-12-03 19:09:38,799 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cu0_vdz.08885387-3319-4489-9487-56a333abf06b.chk.
+2024-12-03 19:09:38,799 - INFO - assuming Cu0_vdz.08885387-3319-4489-9487-56a333abf06b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 19:09:38,799 - INFO - task UUID: 0f5171c4-cf55-4a82-99a2-c72edebce9c9...
+2024-12-03 19:09:38,800 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 19:09:38,801 - INFO - number of orbitals:  88
+2024-12-03 19:09:38,801 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 19:09:38,801 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 19:09:38,801 - INFO - moving on ...
+2024-12-03 19:09:38,801 - INFO - parsing ../problem_instances/problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json
+2024-12-03 19:09:38,801 - INFO - problem_instance UUID: ea2e13c5-6d80-466e-bd6b-6289e10ed82b
+2024-12-03 19:09:38,801 - INFO - problem_instance short name: h_o_cl_0
+2024-12-03 19:09:38,801 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 19:09:38,801 - INFO - task UUID: bd44e482-057d-42c3-a052-cbd952fa8025...
+2024-12-03 19:09:38,802 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 19:09:38,802 - INFO - attempting to process the Hamiltonian...
+2024-12-03 19:09:38,802 - INFO - number of supporting files: 2
+2024-12-03 19:09:38,802 - INFO - supporting data file UUID: 95dec49b-7d4e-4889-9e31-97e21db7b329.
+2024-12-03 19:09:38,802 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz.
+2024-12-03 19:09:38,802 - INFO - assuming fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz is an FCIDUMP file.
+2024-12-03 19:09:38,809 - INFO - number of entries in Hamiltonian_features.csv:  121
+2024-12-03 19:09:38,809 - INFO - instance_data_object_uuid 95dec49b-7d4e-4889-9e31-97e21db7b329 is already in the feature database.  Skipping it!
+2024-12-03 19:09:38,810 - INFO - supporting data file UUID: aa593c42-1dff-4302-b3f6-85eb6945f108.
+2024-12-03 19:09:38,810 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk.
+2024-12-03 19:09:38,810 - INFO - assuming h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 19:09:38,810 - INFO - task UUID: fea4b4a2-64a1-45c3-a760-83aec702bdca...
+2024-12-03 19:09:38,811 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 19:09:38,811 - INFO - number of orbitals:  78
+2024-12-03 19:09:38,811 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 19:09:38,811 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 19:09:38,811 - INFO - moving on ...
+2024-12-03 19:09:38,811 - INFO - parsing ../problem_instances/problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
+2024-12-03 19:09:38,811 - INFO - problem_instance UUID: 7213642b-5f16-48be-d5e5-2bc42ebb8526
+2024-12-03 19:09:38,811 - INFO - problem_instance short name: ru_mono
+2024-12-03 19:09:38,811 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-03 19:09:38,811 - INFO - task UUID: 5509795a-90ce-45d6-b03d-db956a5da5b2...
+2024-12-03 19:09:38,811 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 19:09:38,811 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 19:09:38,811 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 19:09:38,812 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 19:09:38,813 - INFO - attempting to process the Hamiltonian...
+2024-12-03 19:09:38,813 - INFO - number of supporting files: 1
+2024-12-03 19:09:38,813 - INFO - supporting data file UUID: cb60079d-5a30-4e3a-89d5-dbe95822df5e.
+2024-12-03 19:09:38,813 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz.
+2024-12-03 19:09:38,813 - INFO - assuming fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz is an FCIDUMP file.
+2024-12-03 19:09:38,820 - INFO - number of entries in Hamiltonian_features.csv:  121
+2024-12-03 19:09:38,820 - INFO - instance_data_object_uuid cb60079d-5a30-4e3a-89d5-dbe95822df5e is already in the feature database.  Skipping it!
+2024-12-03 19:09:38,820 - INFO - task UUID: bc3520b5-bf25-4a43-892c-8d7e9a690fe2...
+2024-12-03 19:09:38,820 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 19:09:38,820 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 19:09:38,820 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 19:09:38,821 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 19:09:38,822 - INFO - attempting to process the Hamiltonian...
+2024-12-03 19:09:38,822 - INFO - number of supporting files: 1
+2024-12-03 19:09:38,822 - INFO - supporting data file UUID: 4811297e-a8df-4150-9d4d-376fd0c6e9cd.
+2024-12-03 19:09:38,822 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz.
+2024-12-03 19:09:38,822 - INFO - assuming fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz is an FCIDUMP file.
+2024-12-03 19:09:38,828 - INFO - number of entries in Hamiltonian_features.csv:  121
+2024-12-03 19:09:38,828 - INFO - instance_data_object_uuid 4811297e-a8df-4150-9d4d-376fd0c6e9cd is already in the feature database.  Skipping it!
+2024-12-03 19:09:38,829 - INFO - task UUID: d937e005-3688-4138-9465-426798087395...
+2024-12-03 19:09:38,829 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 19:09:38,829 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 19:09:38,829 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 19:09:38,830 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 19:09:38,830 - INFO - attempting to process the Hamiltonian...
+2024-12-03 19:09:38,830 - INFO - number of supporting files: 1
+2024-12-03 19:09:38,830 - INFO - supporting data file UUID: 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.
+2024-12-03 19:09:38,830 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz.
+2024-12-03 19:09:38,830 - INFO - assuming fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz is an FCIDUMP file.
+2024-12-03 19:09:38,837 - INFO - number of entries in Hamiltonian_features.csv:  121
+2024-12-03 19:09:38,837 - INFO - instance_data_object_uuid 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b is already in the feature database.  Skipping it!
+2024-12-03 19:09:38,837 - INFO - task UUID: ace55695-1ca9-4153-8fd4-55ed6658cf8c...
+2024-12-03 19:09:38,837 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 19:09:38,837 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 19:09:38,837 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 19:09:38,838 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 19:09:38,839 - INFO - attempting to process the Hamiltonian...
+2024-12-03 19:09:38,839 - INFO - number of supporting files: 1
+2024-12-03 19:09:38,839 - INFO - supporting data file UUID: a2417602-4e97-4395-b3f0-1e29262c8053.
+2024-12-03 19:09:38,839 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz.
+2024-12-03 19:09:38,839 - INFO - assuming fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz is an FCIDUMP file.
+2024-12-03 19:09:38,845 - INFO - number of entries in Hamiltonian_features.csv:  121
+2024-12-03 19:09:38,846 - INFO - instance_data_object_uuid a2417602-4e97-4395-b3f0-1e29262c8053 is already in the feature database.  Skipping it!
+2024-12-03 19:09:38,846 - INFO - task UUID: dab492c3-27fe-4ac3-8c98-de2563caf66c...
+2024-12-03 19:09:38,846 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 19:09:38,846 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 19:09:38,846 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 19:09:38,847 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 19:09:38,847 - INFO - attempting to process the Hamiltonian...
+2024-12-03 19:09:38,848 - INFO - number of supporting files: 1
+2024-12-03 19:09:38,848 - INFO - supporting data file UUID: 51f7d629-9a0e-4688-8562-59a5f0c0a404.
+2024-12-03 19:09:38,848 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz.
+2024-12-03 19:09:38,848 - INFO - assuming fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz is an FCIDUMP file.
+2024-12-03 19:09:38,854 - INFO - number of entries in Hamiltonian_features.csv:  121
+2024-12-03 19:09:38,855 - INFO - instance_data_object_uuid 51f7d629-9a0e-4688-8562-59a5f0c0a404 is already in the feature database.  Skipping it!
+2024-12-03 19:09:38,855 - INFO - task UUID: a475af8e-cb0b-4533-906d-a6b8eda313e7...
+2024-12-03 19:09:38,855 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 19:09:38,855 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 19:09:38,855 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 19:09:38,856 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 19:09:38,857 - INFO - attempting to process the Hamiltonian...
+2024-12-03 19:09:38,857 - INFO - number of supporting files: 1
+2024-12-03 19:09:38,857 - INFO - supporting data file UUID: 7be1766a-b3f7-4779-9a69-f4358645831b.
+2024-12-03 19:09:38,857 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz.
+2024-12-03 19:09:38,857 - INFO - assuming fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz is an FCIDUMP file.
+2024-12-03 19:09:38,864 - INFO - number of entries in Hamiltonian_features.csv:  121
+2024-12-03 19:09:38,865 - INFO - instance_data_object_uuid 7be1766a-b3f7-4779-9a69-f4358645831b is already in the feature database.  Skipping it!
+2024-12-03 19:09:38,865 - INFO - parsing ../problem_instances/problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json
+2024-12-03 19:09:38,865 - INFO - problem_instance UUID: 13c7144d-047e-4431-8d02-0b1d14c0526b
+2024-12-03 19:09:38,865 - INFO - problem_instance short name: si_h4_0
+2024-12-03 19:09:38,865 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 19:09:38,865 - INFO - task UUID: 2eaee11d-c1a0-4d2b-b29b-a38e658572f2...
+2024-12-03 19:09:38,866 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 19:09:38,866 - INFO - attempting to process the Hamiltonian...
+2024-12-03 19:09:38,867 - INFO - number of supporting files: 2
+2024-12-03 19:09:38,867 - INFO - supporting data file UUID: c37edb04-5163-4d5c-a54e-df5887f0d82e.
+2024-12-03 19:09:38,867 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz.
+2024-12-03 19:09:38,867 - INFO - assuming fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz is an FCIDUMP file.
+2024-12-03 19:09:38,874 - INFO - number of entries in Hamiltonian_features.csv:  121
+2024-12-03 19:09:38,874 - INFO - instance_data_object_uuid c37edb04-5163-4d5c-a54e-df5887f0d82e is already in the feature database.  Skipping it!
+2024-12-03 19:09:38,874 - INFO - supporting data file UUID: de9aba1e-5c4d-4372-8895-d1495c7af8fa.
+2024-12-03 19:09:38,874 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk.
+2024-12-03 19:09:38,874 - INFO - assuming si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 19:09:38,874 - INFO - task UUID: 6ca72d49-425b-43f3-96e7-4067bacd0596...
+2024-12-03 19:09:38,876 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 19:09:38,876 - INFO - number of orbitals:  90
+2024-12-03 19:09:38,876 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 19:09:38,876 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 19:09:38,876 - INFO - moving on ...
+2024-12-03 19:09:38,876 - INFO - parsing ../problem_instances/problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json
+2024-12-03 19:09:38,876 - INFO - problem_instance UUID: 127cfea5-8a7d-45a0-9012-949816a0b8d9
+2024-12-03 19:09:38,876 - INFO - problem_instance short name: n_h3_0
+2024-12-03 19:09:38,876 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 19:09:38,876 - INFO - task UUID: 77c3a92c-066c-4043-a4a1-5e8324014d0b...
+2024-12-03 19:09:38,877 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 19:09:38,877 - INFO - attempting to process the Hamiltonian...
+2024-12-03 19:09:38,877 - INFO - number of supporting files: 2
+2024-12-03 19:09:38,877 - INFO - supporting data file UUID: 9820e181-088a-4b00-8a14-8cafb952ccdd.
+2024-12-03 19:09:38,877 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz.
+2024-12-03 19:09:38,877 - INFO - assuming fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz is an FCIDUMP file.
+2024-12-03 19:09:38,884 - INFO - number of entries in Hamiltonian_features.csv:  121
+2024-12-03 19:09:38,885 - INFO - instance_data_object_uuid 9820e181-088a-4b00-8a14-8cafb952ccdd is already in the feature database.  Skipping it!
+2024-12-03 19:09:38,885 - INFO - supporting data file UUID: e3cda046-ae0d-47d9-b012-7f1e5f632f71.
+2024-12-03 19:09:38,885 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk.
+2024-12-03 19:09:38,885 - INFO - assuming n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 19:09:38,885 - INFO - task UUID: 1094e868-f84e-403b-9b54-50802b1cdb60...
+2024-12-03 19:09:38,886 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 19:09:38,886 - INFO - number of orbitals:  72
+2024-12-03 19:09:38,886 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 19:09:38,886 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 19:09:38,886 - INFO - moving on ...
+2024-12-03 19:09:38,886 - INFO - parsing ../problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
+2024-12-03 19:09:38,886 - INFO - problem_instance UUID: dc8bdc56-5ebd-4996-6b81-81b1a06d8c76
+2024-12-03 19:09:38,886 - INFO - problem_instance short name: blue_dimer
+2024-12-03 19:09:38,887 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-03 19:09:38,887 - INFO - task UUID: 9da97ef6-4bad-4c82-8576-9b8e539a7ba8...
+2024-12-03 19:09:38,887 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 19:09:38,887 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 19:09:38,887 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 19:09:38,888 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 19:09:38,888 - INFO - attempting to process the Hamiltonian...
+2024-12-03 19:09:38,888 - INFO - number of supporting files: 1
+2024-12-03 19:09:38,888 - INFO - supporting data file UUID: 46967cfc-d867-40e8-bef0-9655c46cef29.
+2024-12-03 19:09:38,888 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz.
+2024-12-03 19:09:38,888 - INFO - assuming fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz is an FCIDUMP file.
+2024-12-03 19:09:38,895 - INFO - number of entries in Hamiltonian_features.csv:  121
+2024-12-03 19:09:38,895 - INFO - instance_data_object_uuid 46967cfc-d867-40e8-bef0-9655c46cef29 is already in the feature database.  Skipping it!
+2024-12-03 19:09:38,895 - INFO - task UUID: f20db1b1-86e3-4ddf-96ff-a6d37f331935...
+2024-12-03 19:09:38,895 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 19:09:38,895 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 19:09:38,895 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 19:09:38,896 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 19:09:38,897 - INFO - attempting to process the Hamiltonian...
+2024-12-03 19:09:38,897 - INFO - number of supporting files: 1
+2024-12-03 19:09:38,897 - INFO - supporting data file UUID: 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.
+2024-12-03 19:09:38,897 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz.
+2024-12-03 19:09:38,897 - INFO - assuming fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz is an FCIDUMP file.
+2024-12-03 19:09:38,904 - INFO - number of entries in Hamiltonian_features.csv:  121
+2024-12-03 19:09:38,904 - INFO - instance_data_object_uuid 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5 is already in the feature database.  Skipping it!
+2024-12-03 19:09:38,904 - INFO - task UUID: 742be33c-0982-4b06-b324-1d86242e28d9...
+2024-12-03 19:09:38,904 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 19:09:38,904 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 19:09:38,904 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 19:09:38,905 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 19:09:38,906 - INFO - attempting to process the Hamiltonian...
+2024-12-03 19:09:38,906 - INFO - number of supporting files: 1
+2024-12-03 19:09:38,906 - INFO - supporting data file UUID: 7db0f859-073f-46af-9325-016a67229a4b.
+2024-12-03 19:09:38,906 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz.
+2024-12-03 19:09:38,906 - INFO - assuming fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz is an FCIDUMP file.
+2024-12-03 19:09:38,913 - INFO - number of entries in Hamiltonian_features.csv:  121
+2024-12-03 19:09:38,913 - INFO - instance_data_object_uuid 7db0f859-073f-46af-9325-016a67229a4b is already in the feature database.  Skipping it!
+2024-12-03 19:09:38,913 - INFO - task UUID: 3b49563d-948a-4ecb-84a0-d3c0c2c0d217...
+2024-12-03 19:09:38,913 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 19:09:38,913 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 19:09:38,913 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 19:09:38,914 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 19:09:38,915 - INFO - attempting to process the Hamiltonian...
+2024-12-03 19:09:38,915 - INFO - number of supporting files: 1
+2024-12-03 19:09:38,915 - INFO - supporting data file UUID: 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.
+2024-12-03 19:09:38,915 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz.
+2024-12-03 19:09:38,915 - INFO - assuming fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz is an FCIDUMP file.
+2024-12-03 19:09:38,921 - INFO - number of entries in Hamiltonian_features.csv:  121
+2024-12-03 19:09:38,922 - INFO - instance_data_object_uuid 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b is already in the feature database.  Skipping it!
+2024-12-03 19:09:38,922 - INFO - task UUID: 950da653-13ce-4cd7-95d8-5045ab03d4bc...
+2024-12-03 19:09:38,922 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 19:09:38,922 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 19:09:38,922 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 19:09:38,923 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 19:09:38,924 - INFO - attempting to process the Hamiltonian...
+2024-12-03 19:09:38,924 - INFO - number of supporting files: 1
+2024-12-03 19:09:38,924 - INFO - supporting data file UUID: a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.
+2024-12-03 19:09:38,924 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz.
+2024-12-03 19:09:38,924 - INFO - assuming fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz is an FCIDUMP file.
+2024-12-03 19:09:38,930 - INFO - number of entries in Hamiltonian_features.csv:  121
+2024-12-03 19:09:38,930 - INFO - instance_data_object_uuid a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae is already in the feature database.  Skipping it!
+2024-12-03 19:09:38,931 - INFO - task UUID: 13821f5c-78a6-485c-9006-a17a234cde9f...
+2024-12-03 19:09:38,931 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 19:09:38,931 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 19:09:38,931 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 19:09:38,932 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 19:09:38,932 - INFO - attempting to process the Hamiltonian...
+2024-12-03 19:09:38,932 - INFO - number of supporting files: 1
+2024-12-03 19:09:38,932 - INFO - supporting data file UUID: d9707874-28d5-48b6-824e-a2e6c8753437.
+2024-12-03 19:09:38,932 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz.
+2024-12-03 19:09:38,932 - INFO - assuming fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz is an FCIDUMP file.
+2024-12-03 19:09:38,938 - INFO - number of entries in Hamiltonian_features.csv:  121
+2024-12-03 19:09:38,939 - INFO - instance_data_object_uuid d9707874-28d5-48b6-824e-a2e6c8753437 is already in the feature database.  Skipping it!
+2024-12-03 19:09:38,939 - INFO - task UUID: 765594e5-44ac-41a2-89a7-f2ac03536379...
+2024-12-03 19:09:38,939 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 19:09:38,939 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 19:09:38,939 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 19:09:38,940 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 19:09:38,940 - INFO - attempting to process the Hamiltonian...
+2024-12-03 19:09:38,940 - INFO - number of supporting files: 1
+2024-12-03 19:09:38,940 - INFO - supporting data file UUID: 727ab190-e399-4bb6-a9b3-20ae57789bac.
+2024-12-03 19:09:38,940 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz.
+2024-12-03 19:09:38,941 - INFO - assuming fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz is an FCIDUMP file.
+2024-12-03 19:09:38,947 - INFO - number of entries in Hamiltonian_features.csv:  121
+2024-12-03 19:09:38,947 - INFO - instance_data_object_uuid 727ab190-e399-4bb6-a9b3-20ae57789bac is already in the feature database.  Skipping it!
+2024-12-03 19:09:38,947 - INFO - task UUID: 858b9683-fc6c-4ebe-8c33-27f0d848f24f...
+2024-12-03 19:09:38,947 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 19:09:38,947 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 19:09:38,947 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 19:09:38,948 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 19:09:38,949 - INFO - attempting to process the Hamiltonian...
+2024-12-03 19:09:38,949 - INFO - number of supporting files: 1
+2024-12-03 19:09:38,949 - INFO - supporting data file UUID: e986eb83-6b9d-439e-85ca-a9b931eef4a2.
+2024-12-03 19:09:38,949 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz.
+2024-12-03 19:09:38,949 - INFO - assuming fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz is an FCIDUMP file.
+2024-12-03 19:09:38,955 - INFO - number of entries in Hamiltonian_features.csv:  121
+2024-12-03 19:09:38,956 - INFO - instance_data_object_uuid e986eb83-6b9d-439e-85ca-a9b931eef4a2 is already in the feature database.  Skipping it!
+2024-12-03 19:09:38,956 - INFO - task UUID: 1a013e9f-7eab-4a1b-b486-1d9e2d99e754...
+2024-12-03 19:09:38,956 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 19:09:38,956 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 19:09:38,956 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 19:09:38,957 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 19:09:38,957 - INFO - attempting to process the Hamiltonian...
+2024-12-03 19:09:38,958 - INFO - number of supporting files: 1
+2024-12-03 19:09:38,958 - INFO - supporting data file UUID: 6bf3207c-664b-4ed3-8e74-82b42e277234.
+2024-12-03 19:09:38,958 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz.
+2024-12-03 19:09:38,958 - INFO - assuming fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz is an FCIDUMP file.
+2024-12-03 19:09:38,964 - INFO - number of entries in Hamiltonian_features.csv:  121
+2024-12-03 19:09:38,965 - INFO - instance_data_object_uuid 6bf3207c-664b-4ed3-8e74-82b42e277234 is already in the feature database.  Skipping it!
+2024-12-03 19:09:38,965 - INFO - task UUID: 001a0d11-165a-49c5-a334-643023029f40...
+2024-12-03 19:09:38,965 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 19:09:38,965 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 19:09:38,965 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 19:09:38,966 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 19:09:38,966 - INFO - attempting to process the Hamiltonian...
+2024-12-03 19:09:38,966 - INFO - number of supporting files: 1
+2024-12-03 19:09:38,967 - INFO - supporting data file UUID: fb3ecfad-6450-423e-aa58-d5cddab6f0f6.
+2024-12-03 19:09:38,967 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz.
+2024-12-03 19:09:38,967 - INFO - assuming fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz is an FCIDUMP file.
+2024-12-03 19:09:38,973 - INFO - number of entries in Hamiltonian_features.csv:  121
+2024-12-03 19:09:38,973 - INFO - instance_data_object_uuid fb3ecfad-6450-423e-aa58-d5cddab6f0f6 is already in the feature database.  Skipping it!
+2024-12-03 19:09:38,973 - INFO - task UUID: 1c9508e3-b9fe-44f1-ae58-c6339ef43f47...
+2024-12-03 19:09:38,973 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 19:09:38,974 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 19:09:38,974 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 19:09:38,975 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 19:09:38,975 - INFO - attempting to process the Hamiltonian...
+2024-12-03 19:09:38,975 - INFO - number of supporting files: 1
+2024-12-03 19:09:38,975 - INFO - supporting data file UUID: dc406285-bac1-4b99-afbf-06728b7d699b.
+2024-12-03 19:09:38,975 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz.
+2024-12-03 19:09:38,975 - INFO - assuming fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz is an FCIDUMP file.
+2024-12-03 19:09:38,982 - INFO - number of entries in Hamiltonian_features.csv:  121
+2024-12-03 19:09:38,982 - INFO - instance_data_object_uuid dc406285-bac1-4b99-afbf-06728b7d699b is already in the feature database.  Skipping it!
+2024-12-03 19:09:38,982 - INFO - task UUID: 6713517a-ab65-4381-aae1-0839dcd6c1a0...
+2024-12-03 19:09:38,982 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 19:09:38,982 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 19:09:38,982 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 19:09:38,983 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 19:09:38,984 - INFO - attempting to process the Hamiltonian...
+2024-12-03 19:09:38,984 - INFO - number of supporting files: 1
+2024-12-03 19:09:38,984 - INFO - supporting data file UUID: af9d6a83-7898-4c13-80eb-a83a533ebf2d.
+2024-12-03 19:09:38,984 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz.
+2024-12-03 19:09:38,984 - INFO - assuming fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz is an FCIDUMP file.
+2024-12-03 19:09:38,991 - INFO - number of entries in Hamiltonian_features.csv:  121
+2024-12-03 19:09:38,991 - INFO - instance_data_object_uuid af9d6a83-7898-4c13-80eb-a83a533ebf2d is already in the feature database.  Skipping it!
+2024-12-03 19:09:38,991 - INFO - parsing ../problem_instances/problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json
+2024-12-03 19:09:38,991 - INFO - problem_instance UUID: d712afaf-6ec4-42d9-b5fd-1edee3ec1046
+2024-12-03 19:09:38,991 - INFO - problem_instance short name: O_1
+2024-12-03 19:09:38,991 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 19:09:38,991 - INFO - task UUID: 752966e5-7de7-4506-82ae-6b22cd54b1c1...
+2024-12-03 19:09:38,993 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 19:09:38,993 - INFO - attempting to process the Hamiltonian...
+2024-12-03 19:09:38,993 - INFO - number of supporting files: 2
+2024-12-03 19:09:38,993 - INFO - supporting data file UUID: 0767fb16-25bd-4f1c-b134-6b536191b36e.
+2024-12-03 19:09:38,993 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz.
+2024-12-03 19:09:38,993 - INFO - assuming fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz is an FCIDUMP file.
+2024-12-03 19:09:39,000 - INFO - number of entries in Hamiltonian_features.csv:  121
+2024-12-03 19:09:39,001 - INFO - instance_data_object_uuid 0767fb16-25bd-4f1c-b134-6b536191b36e is already in the feature database.  Skipping it!
+2024-12-03 19:09:39,001 - INFO - supporting data file UUID: db942588-339b-4fb6-a293-f853ebb812d7.
+2024-12-03 19:09:39,001 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk.
+2024-12-03 19:09:39,001 - INFO - assuming O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 19:09:39,001 - INFO - task UUID: 64122cc6-e1bb-4c11-8d00-2189d27194f1...
+2024-12-03 19:09:39,002 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 19:09:39,002 - INFO - number of orbitals:  79
+2024-12-03 19:09:39,002 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 19:09:39,002 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 19:09:39,002 - INFO - moving on ...
+2024-12-03 19:09:39,002 - INFO - task UUID: f9bdbb3b-91b6-43f3-93ca-bef1e10d3835...
+2024-12-03 19:09:39,003 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 19:09:39,003 - INFO - attempting to process the Hamiltonian...
+2024-12-03 19:09:39,004 - INFO - number of supporting files: 2
+2024-12-03 19:09:39,004 - INFO - supporting data file UUID: ee1c9912-bca9-42fa-a90d-421e9a26c785.
+2024-12-03 19:09:39,004 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.gz.
+2024-12-03 19:09:39,004 - INFO - assuming fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.gz is an FCIDUMP file.
+2024-12-03 19:09:39,011 - INFO - number of entries in Hamiltonian_features.csv:  121
+2024-12-03 19:09:39,011 - INFO - instance_data_object_uuid ee1c9912-bca9-42fa-a90d-421e9a26c785 is already in the feature database.  Skipping it!
+2024-12-03 19:09:39,011 - INFO - supporting data file UUID: b295de3f-c1ac-42ed-baf4-97cc52e0dba2.
+2024-12-03 19:09:39,011 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vtz.b295de3f-c1ac-42ed-baf4-97cc52e0dba2.chk.
+2024-12-03 19:09:39,011 - INFO - assuming O1_vtz.b295de3f-c1ac-42ed-baf4-97cc52e0dba2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 19:09:39,011 - INFO - parsing ../problem_instances/problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json
+2024-12-03 19:09:39,011 - INFO - problem_instance UUID: 0ca102a7-dad4-4d42-8c73-9acfa45378d7
+2024-12-03 19:09:39,011 - INFO - problem_instance short name: c2_h2_0
+2024-12-03 19:09:39,011 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 19:09:39,012 - INFO - task UUID: 2761e36e-f001-42af-8086-f507b5643ec8...
+2024-12-03 19:09:39,013 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 19:09:39,013 - INFO - attempting to process the Hamiltonian...
+2024-12-03 19:09:39,013 - INFO - number of supporting files: 2
+2024-12-03 19:09:39,013 - INFO - supporting data file UUID: 5b507b3d-b6fc-4e13-9586-06113819d99f.
+2024-12-03 19:09:39,013 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz.
+2024-12-03 19:09:39,013 - INFO - assuming fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz is an FCIDUMP file.
+2024-12-03 19:09:39,020 - INFO - number of entries in Hamiltonian_features.csv:  121
+2024-12-03 19:09:39,020 - INFO - instance_data_object_uuid 5b507b3d-b6fc-4e13-9586-06113819d99f is already in the feature database.  Skipping it!
+2024-12-03 19:09:39,021 - INFO - supporting data file UUID: 7d37092e-ec2a-4cc0-b18a-211e358f2a3d.
+2024-12-03 19:09:39,021 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk.
+2024-12-03 19:09:39,021 - INFO - assuming c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 19:09:39,021 - INFO - task UUID: b1352b0c-aa96-4f58-a0e2-356d3c43c8a1...
+2024-12-03 19:09:39,022 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 19:09:39,022 - INFO - number of orbitals:  88
+2024-12-03 19:09:39,022 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 19:09:39,022 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 19:09:39,022 - INFO - moving on ...
+2024-12-03 19:09:39,022 - INFO - parsing ../problem_instances/problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json
+2024-12-03 19:09:39,022 - INFO - problem_instance UUID: 0c1dfb55-f021-409a-80b1-79c8c2908095
+2024-12-03 19:09:39,022 - INFO - problem_instance short name: si2_h6_0
+2024-12-03 19:09:39,022 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 19:09:39,022 - INFO - task UUID: 109f95c5-8561-458c-8f41-72be596b87e6...
+2024-12-03 19:09:39,023 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 19:09:39,023 - INFO - number of orbitals:  66
+2024-12-03 19:09:39,024 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 19:09:39,024 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 19:09:39,024 - INFO - moving on ...
+2024-12-03 19:09:39,024 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
+2024-12-03 19:09:39,024 - INFO - problem_instance UUID: 42958a3e-8b35-4992-acd8-6711848066c1
+2024-12-03 19:09:39,024 - INFO - problem_instance short name: planted_solution_0006
+2024-12-03 19:09:39,024 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 19:09:39,024 - INFO - task UUID: d28f02ba-d43f-4df9-a01a-f1e8ac326e08...
+2024-12-03 19:09:39,025 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 19:09:39,025 - INFO - attempting to process the Hamiltonian...
+2024-12-03 19:09:39,025 - INFO - number of supporting files: 1
+2024-12-03 19:09:39,025 - INFO - supporting data file UUID: a4b9a6bd-4479-44b2-b172-642f74396781.
+2024-12-03 19:09:39,025 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz.
+2024-12-03 19:09:39,025 - INFO - assuming fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz is an FCIDUMP file.
+2024-12-03 19:09:39,032 - INFO - number of entries in Hamiltonian_features.csv:  121
+2024-12-03 19:09:39,032 - INFO - instance_data_object_uuid a4b9a6bd-4479-44b2-b172-642f74396781 is already in the feature database.  Skipping it!
+2024-12-03 19:09:39,032 - INFO - parsing ../problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json
+2024-12-03 19:09:39,033 - INFO - problem_instance UUID: a0a07bfe-aac2-4d61-9425-009953899b3b
+2024-12-03 19:09:39,033 - INFO - problem_instance short name: si_h2_singlet_0
+2024-12-03 19:09:39,033 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 19:09:39,033 - INFO - task UUID: 240f7830-f4e1-4301-b0af-ab8936851796...
+2024-12-03 19:09:39,034 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 19:09:39,034 - INFO - attempting to process the Hamiltonian...
+2024-12-03 19:09:39,034 - INFO - number of supporting files: 2
+2024-12-03 19:09:39,034 - INFO - supporting data file UUID: 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.
+2024-12-03 19:09:39,034 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz.
+2024-12-03 19:09:39,034 - INFO - assuming fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz is an FCIDUMP file.
+2024-12-03 19:09:39,041 - INFO - number of entries in Hamiltonian_features.csv:  121
+2024-12-03 19:09:39,041 - INFO - instance_data_object_uuid 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d is already in the feature database.  Skipping it!
+2024-12-03 19:09:39,041 - INFO - supporting data file UUID: d08c3329-01e1-46ce-b57b-25dfe315271e.
+2024-12-03 19:09:39,041 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk.
+2024-12-03 19:09:39,041 - INFO - assuming si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 19:09:39,041 - INFO - task UUID: 50de76ad-110a-4c09-836a-64cc60c87f9a...
+2024-12-03 19:09:39,042 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 19:09:39,042 - INFO - number of orbitals:  119
+2024-12-03 19:09:39,042 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 19:09:39,042 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 19:09:39,043 - INFO - moving on ...
+2024-12-03 19:09:39,043 - INFO - task UUID: 5e1dcd34-1373-4f34-b9df-d738a8cf4db6...
+2024-12-03 19:09:39,043 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 19:09:39,044 - INFO - number of orbitals:  62
+2024-12-03 19:09:39,044 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 19:09:39,044 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 19:09:39,044 - INFO - moving on ...
+2024-12-03 19:09:39,044 - INFO - parsing ../problem_instances/problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
+2024-12-03 19:09:39,044 - INFO - problem_instance UUID: a8895776-3583-4884-fbc7-d6f9df21a7ac
+2024-12-03 19:09:39,044 - INFO - problem_instance short name: fe_red
+2024-12-03 19:09:39,044 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-03 19:09:39,044 - INFO - task UUID: 4970c526-817f-4c04-8d7e-797526d5948d...
+2024-12-03 19:09:39,044 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 19:09:39,044 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 19:09:39,044 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 19:09:39,045 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 19:09:39,046 - INFO - attempting to process the Hamiltonian...
+2024-12-03 19:09:39,046 - INFO - number of supporting files: 1
+2024-12-03 19:09:39,046 - INFO - supporting data file UUID: 79e71b3e-6364-4972-b4b3-07841fa8ba97.
+2024-12-03 19:09:39,046 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.gz.
+2024-12-03 19:09:39,046 - INFO - assuming fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.gz is an FCIDUMP file.
+2024-12-03 19:09:39,053 - INFO - number of entries in Hamiltonian_features.csv:  121
+2024-12-03 19:09:39,054 - INFO - instance_data_object_uuid 79e71b3e-6364-4972-b4b3-07841fa8ba97 is already in the feature database.  Skipping it!
+2024-12-03 19:09:39,054 - INFO - task UUID: d27fb590-4e90-4d5a-bdb8-37fbf22f528b...
+2024-12-03 19:09:39,054 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 19:09:39,055 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 19:09:39,055 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 19:09:39,056 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 19:09:39,056 - INFO - attempting to process the Hamiltonian...
+2024-12-03 19:09:39,057 - INFO - number of supporting files: 1
+2024-12-03 19:09:39,057 - INFO - supporting data file UUID: e8f72c80-2fde-4bdc-ac1e-07220942f1c2.
+2024-12-03 19:09:39,057 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.51_6acme_0.2_old.e8f72c80-2fde-4bdc-ac1e-07220942f1c2.gz.
+2024-12-03 19:09:39,057 - INFO - assuming fcidump.51_6acme_0.2_old.e8f72c80-2fde-4bdc-ac1e-07220942f1c2.gz is an FCIDUMP file.
+2024-12-03 19:09:39,064 - INFO - number of entries in Hamiltonian_features.csv:  121
+2024-12-03 19:09:39,064 - INFO - did NOT find instance_data_object_uuid e8f72c80-2fde-4bdc-ac1e-07220942f1c2 in database.
+2024-12-03 19:09:39,064 - INFO - Processing instance_data_object_uuid e8f72c80-2fde-4bdc-ac1e-07220942f1c2 ...
+2024-12-03 19:09:39,064 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.51_6acme_0.2_old.e8f72c80-2fde-4bdc-ac1e-07220942f1c2.gz...
+2024-12-03 19:09:39,111 - INFO - Connected (version 2.0, client 0)
+2024-12-03 19:09:39,646 - INFO - Authentication (publickey) successful!
+2024-12-03 19:09:39,660 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 19:09:40,215 - INFO - [chan 0] sftp session closed.
+2024-12-03 19:09:40,215 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 19:09:40,215 - INFO - decompressing file fcidump.51_6acme_0.2_old.e8f72c80-2fde-4bdc-ac1e-07220942f1c2.gz...
+2024-12-03 19:09:40,491 - INFO - this script has been running for 9.13 hours.
+2024-12-03 19:09:40,491 - INFO - ===============================================
+2024-12-03 19:09:40,491 - INFO - calculating Hamiltonian features...
+2024-12-03 19:09:40,491 - INFO - reading data from fcidump.51_6acme_0.2_old.e8f72c80-2fde-4bdc-ac1e-07220942f1c2
+2024-12-03 19:09:42,739 - INFO - finished reading FCIDUMP data.
+2024-12-03 19:09:42,739 - INFO - data['NORB']: 53
+2024-12-03 19:09:42,739 - INFO - len(data['H1']): 53
+2024-12-03 19:09:42,739 - INFO - ao2mo.restore...
+2024-12-03 19:09:42,761 - INFO - done.
+2024-12-03 19:09:42,761 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 19:09:42,761 - INFO - done.
+2024-12-03 19:09:42,761 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 19:41:22,752 - INFO - done.
+2024-12-03 19:41:22,752 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 19:44:07,796 - INFO - done.
+2024-12-03 19:44:07,796 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 19:44:27,344 - INFO - done.
+2024-12-03 19:44:27,345 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 19:44:29,421 - INFO - done.
+2024-12-03 19:44:29,421 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 19:44:29,422 - INFO - done.
+2024-12-03 19:44:29,422 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 19:44:29,422 - INFO - done.
+2024-12-03 19:44:30,776 - INFO - Hamiltonian features calculation run time (seconds): 2090.285576
+2024-12-03 19:44:30,777 - INFO - wrote df_eigs to file: df_eigs.e8f72c80-2fde-4bdc-ac1e-07220942f1c2.bin
+2024-12-03 19:44:30,777 - INFO - deleting file fcidump.51_6acme_0.2_old.e8f72c80-2fde-4bdc-ac1e-07220942f1c2.
+2024-12-03 19:44:30,783 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 19:44:30,790 - INFO - this script has been running for 9.71 hours.
+2024-12-03 19:44:30,790 - INFO - task UUID: a7cd2501-2f67-4fcd-b428-f6620f3596fe...
+2024-12-03 19:44:30,790 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 19:44:30,790 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 19:44:30,790 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 19:44:30,791 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 19:44:30,792 - INFO - number of orbitals:  58
+2024-12-03 19:44:30,792 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 19:44:30,792 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 19:44:30,792 - INFO - moving on ...
+2024-12-03 19:44:30,792 - INFO - task UUID: d3bcc63c-57ad-4346-8290-e36447186440...
+2024-12-03 19:44:30,792 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 19:44:30,793 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 19:44:30,793 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 19:44:30,794 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 19:44:30,794 - INFO - attempting to process the Hamiltonian...
+2024-12-03 19:44:30,794 - INFO - number of supporting files: 1
+2024-12-03 19:44:30,794 - INFO - supporting data file UUID: 379a0693-4ac3-4ff0-be33-7be3f6cad84f.
+2024-12-03 19:44:30,794 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.gz.
+2024-12-03 19:44:30,794 - INFO - assuming fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.gz is an FCIDUMP file.
+2024-12-03 19:44:30,802 - INFO - number of entries in Hamiltonian_features.csv:  122
+2024-12-03 19:44:30,802 - INFO - instance_data_object_uuid 379a0693-4ac3-4ff0-be33-7be3f6cad84f is already in the feature database.  Skipping it!
+2024-12-03 19:44:30,802 - INFO - task UUID: 41907f9f-923d-49e3-80a9-519962110ae7...
+2024-12-03 19:44:30,802 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 19:44:30,802 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 19:44:30,802 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 19:44:30,803 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 19:44:30,804 - INFO - attempting to process the Hamiltonian...
+2024-12-03 19:44:30,804 - INFO - number of supporting files: 1
+2024-12-03 19:44:30,804 - INFO - supporting data file UUID: 22ab7092-61bb-401f-ac43-912ec10ea48b.
+2024-12-03 19:44:30,804 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.54_ts56_0.2_old.22ab7092-61bb-401f-ac43-912ec10ea48b.gz.
+2024-12-03 19:44:30,804 - INFO - assuming fcidump.54_ts56_0.2_old.22ab7092-61bb-401f-ac43-912ec10ea48b.gz is an FCIDUMP file.
+2024-12-03 19:44:30,811 - INFO - number of entries in Hamiltonian_features.csv:  122
+2024-12-03 19:44:30,811 - INFO - did NOT find instance_data_object_uuid 22ab7092-61bb-401f-ac43-912ec10ea48b in database.
+2024-12-03 19:44:30,812 - INFO - Processing instance_data_object_uuid 22ab7092-61bb-401f-ac43-912ec10ea48b ...
+2024-12-03 19:44:30,812 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.54_ts56_0.2_old.22ab7092-61bb-401f-ac43-912ec10ea48b.gz...
+2024-12-03 19:44:30,857 - INFO - Connected (version 2.0, client 0)
+2024-12-03 19:44:31,399 - INFO - Authentication (publickey) successful!
+2024-12-03 19:44:31,423 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 19:44:32,126 - INFO - [chan 0] sftp session closed.
+2024-12-03 19:44:32,126 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 19:44:32,126 - INFO - decompressing file fcidump.54_ts56_0.2_old.22ab7092-61bb-401f-ac43-912ec10ea48b.gz...
+2024-12-03 19:44:32,420 - INFO - this script has been running for 9.71 hours.
+2024-12-03 19:44:32,420 - INFO - ===============================================
+2024-12-03 19:44:32,420 - INFO - calculating Hamiltonian features...
+2024-12-03 19:44:32,420 - INFO - reading data from fcidump.54_ts56_0.2_old.22ab7092-61bb-401f-ac43-912ec10ea48b
+2024-12-03 19:44:34,918 - INFO - finished reading FCIDUMP data.
+2024-12-03 19:44:34,918 - INFO - data['NORB']: 54
+2024-12-03 19:44:34,918 - INFO - len(data['H1']): 54
+2024-12-03 19:44:34,918 - INFO - ao2mo.restore...
+2024-12-03 19:44:34,946 - INFO - done.
+2024-12-03 19:44:34,946 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 19:44:34,947 - INFO - done.
+2024-12-03 19:44:34,947 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 20:19:08,549 - INFO - done.
+2024-12-03 20:19:08,549 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 20:22:09,382 - INFO - done.
+2024-12-03 20:22:09,382 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 20:22:29,529 - INFO - done.
+2024-12-03 20:22:29,529 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 20:22:31,166 - INFO - done.
+2024-12-03 20:22:31,167 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 20:22:31,167 - INFO - done.
+2024-12-03 20:22:31,167 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 20:22:31,167 - INFO - done.
+2024-12-03 20:22:32,718 - INFO - Hamiltonian features calculation run time (seconds): 2280.297204
+2024-12-03 20:22:32,718 - INFO - wrote df_eigs to file: df_eigs.22ab7092-61bb-401f-ac43-912ec10ea48b.bin
+2024-12-03 20:22:32,718 - INFO - deleting file fcidump.54_ts56_0.2_old.22ab7092-61bb-401f-ac43-912ec10ea48b.
+2024-12-03 20:22:32,724 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 20:22:32,731 - INFO - this script has been running for 10.34 hours.
+2024-12-03 20:22:32,731 - INFO - task UUID: ad9ceeaf-d7be-46b7-95a9-15bfd33f5022...
+2024-12-03 20:22:32,731 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 20:22:32,731 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 20:22:32,731 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 20:22:32,733 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 20:22:32,733 - INFO - attempting to process the Hamiltonian...
+2024-12-03 20:22:32,733 - INFO - number of supporting files: 1
+2024-12-03 20:22:32,733 - INFO - supporting data file UUID: 8a8780b0-a0ba-4b7e-9847-589302123e86.
+2024-12-03 20:22:32,733 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.55_ts56_0.2_old.8a8780b0-a0ba-4b7e-9847-589302123e86.gz.
+2024-12-03 20:22:32,733 - INFO - assuming fcidump.55_ts56_0.2_old.8a8780b0-a0ba-4b7e-9847-589302123e86.gz is an FCIDUMP file.
+2024-12-03 20:22:32,740 - INFO - number of entries in Hamiltonian_features.csv:  123
+2024-12-03 20:22:32,741 - INFO - did NOT find instance_data_object_uuid 8a8780b0-a0ba-4b7e-9847-589302123e86 in database.
+2024-12-03 20:22:32,741 - INFO - Processing instance_data_object_uuid 8a8780b0-a0ba-4b7e-9847-589302123e86 ...
+2024-12-03 20:22:32,741 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.55_ts56_0.2_old.8a8780b0-a0ba-4b7e-9847-589302123e86.gz...
+2024-12-03 20:22:32,787 - INFO - Connected (version 2.0, client 0)
+2024-12-03 20:22:33,300 - INFO - Authentication (publickey) successful!
+2024-12-03 20:22:33,324 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 20:22:34,105 - INFO - [chan 0] sftp session closed.
+2024-12-03 20:22:34,105 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 20:22:34,105 - INFO - decompressing file fcidump.55_ts56_0.2_old.8a8780b0-a0ba-4b7e-9847-589302123e86.gz...
+2024-12-03 20:22:34,437 - INFO - this script has been running for 10.34 hours.
+2024-12-03 20:22:34,437 - INFO - ===============================================
+2024-12-03 20:22:34,437 - INFO - calculating Hamiltonian features...
+2024-12-03 20:22:34,437 - INFO - reading data from fcidump.55_ts56_0.2_old.8a8780b0-a0ba-4b7e-9847-589302123e86
+2024-12-03 20:22:37,276 - INFO - finished reading FCIDUMP data.
+2024-12-03 20:22:37,276 - INFO - data['NORB']: 55
+2024-12-03 20:22:37,276 - INFO - len(data['H1']): 55
+2024-12-03 20:22:37,276 - INFO - ao2mo.restore...
+2024-12-03 20:22:37,302 - INFO - done.
+2024-12-03 20:22:37,303 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 20:22:37,303 - INFO - done.
+2024-12-03 20:22:37,303 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 20:59:57,509 - INFO - done.
+2024-12-03 20:59:57,509 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 21:03:18,858 - INFO - done.
+2024-12-03 21:03:18,859 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 21:03:39,733 - INFO - done.
+2024-12-03 21:03:39,733 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 21:03:41,779 - INFO - done.
+2024-12-03 21:03:41,779 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 21:03:41,780 - INFO - done.
+2024-12-03 21:03:41,780 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 21:03:41,780 - INFO - done.
+2024-12-03 21:03:43,478 - INFO - Hamiltonian features calculation run time (seconds): 2469.040587
+2024-12-03 21:03:43,478 - INFO - wrote df_eigs to file: df_eigs.8a8780b0-a0ba-4b7e-9847-589302123e86.bin
+2024-12-03 21:03:43,478 - INFO - deleting file fcidump.55_ts56_0.2_old.8a8780b0-a0ba-4b7e-9847-589302123e86.
+2024-12-03 21:03:43,489 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 21:03:43,498 - INFO - this script has been running for 11.03 hours.
+2024-12-03 21:03:43,498 - INFO - task UUID: adecdd92-73c7-416d-90da-b7a3da7ed50b...
+2024-12-03 21:03:43,498 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 21:03:43,498 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 21:03:43,498 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 21:03:43,500 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 21:03:43,500 - INFO - attempting to process the Hamiltonian...
+2024-12-03 21:03:43,500 - INFO - number of supporting files: 1
+2024-12-03 21:03:43,500 - INFO - supporting data file UUID: e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.
+2024-12-03 21:03:43,500 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.gz.
+2024-12-03 21:03:43,501 - INFO - assuming fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.gz is an FCIDUMP file.
+2024-12-03 21:03:43,509 - INFO - number of entries in Hamiltonian_features.csv:  124
+2024-12-03 21:03:43,509 - INFO - instance_data_object_uuid e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e is already in the feature database.  Skipping it!
+2024-12-03 21:03:43,509 - INFO - task UUID: 03c70feb-49b8-4113-831a-05e3ae55c66b...
+2024-12-03 21:03:43,509 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 21:03:43,509 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 21:03:43,509 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 21:03:43,510 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 21:03:43,511 - INFO - attempting to process the Hamiltonian...
+2024-12-03 21:03:43,511 - INFO - number of supporting files: 1
+2024-12-03 21:03:43,511 - INFO - supporting data file UUID: eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.
+2024-12-03 21:03:43,511 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.57_5_0.2_old.eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.gz.
+2024-12-03 21:03:43,511 - INFO - assuming fcidump.57_5_0.2_old.eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.gz is an FCIDUMP file.
+2024-12-03 21:03:43,519 - INFO - number of entries in Hamiltonian_features.csv:  124
+2024-12-03 21:03:43,519 - INFO - did NOT find instance_data_object_uuid eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047 in database.
+2024-12-03 21:03:43,519 - INFO - Processing instance_data_object_uuid eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047 ...
+2024-12-03 21:03:43,519 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.57_5_0.2_old.eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.gz...
+2024-12-03 21:03:43,564 - INFO - Connected (version 2.0, client 0)
+2024-12-03 21:03:44,112 - INFO - Authentication (publickey) successful!
+2024-12-03 21:03:44,132 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 21:03:45,228 - INFO - [chan 0] sftp session closed.
+2024-12-03 21:03:45,228 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 21:03:45,228 - INFO - decompressing file fcidump.57_5_0.2_old.eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.gz...
+2024-12-03 21:03:45,531 - INFO - this script has been running for 11.03 hours.
+2024-12-03 21:03:45,531 - INFO - ===============================================
+2024-12-03 21:03:45,531 - INFO - calculating Hamiltonian features...
+2024-12-03 21:03:45,531 - INFO - reading data from fcidump.57_5_0.2_old.eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047
+2024-12-03 21:03:48,066 - INFO - finished reading FCIDUMP data.
+2024-12-03 21:03:48,067 - INFO - data['NORB']: 54
+2024-12-03 21:03:48,067 - INFO - len(data['H1']): 54
+2024-12-03 21:03:48,067 - INFO - ao2mo.restore...
+2024-12-03 21:03:48,091 - INFO - done.
+2024-12-03 21:03:48,091 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 21:03:48,091 - INFO - done.
+2024-12-03 21:03:48,091 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 21:39:35,883 - INFO - done.
+2024-12-03 21:39:35,883 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 21:42:48,223 - INFO - done.
+2024-12-03 21:42:48,223 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 21:43:09,186 - INFO - done.
+2024-12-03 21:43:09,186 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 21:43:10,886 - INFO - done.
+2024-12-03 21:43:10,886 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 21:43:10,887 - INFO - done.
+2024-12-03 21:43:10,887 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 21:43:10,887 - INFO - done.
+2024-12-03 21:43:12,470 - INFO - Hamiltonian features calculation run time (seconds): 2366.939141
+2024-12-03 21:43:12,470 - INFO - wrote df_eigs to file: df_eigs.eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.bin
+2024-12-03 21:43:12,470 - INFO - deleting file fcidump.57_5_0.2_old.eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.
+2024-12-03 21:43:12,477 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 21:43:12,484 - INFO - this script has been running for 11.69 hours.
+2024-12-03 21:43:12,484 - INFO - task UUID: 0e936335-6370-4587-92f0-02eafaf650ed...
+2024-12-03 21:43:12,484 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 21:43:12,484 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 21:43:12,484 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 21:43:12,485 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 21:43:12,486 - INFO - attempting to process the Hamiltonian...
+2024-12-03 21:43:12,486 - INFO - number of supporting files: 1
+2024-12-03 21:43:12,486 - INFO - supporting data file UUID: 5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.
+2024-12-03 21:43:12,486 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.58_5_0.2_old.5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.gz.
+2024-12-03 21:43:12,486 - INFO - assuming fcidump.58_5_0.2_old.5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.gz is an FCIDUMP file.
+2024-12-03 21:43:12,494 - INFO - number of entries in Hamiltonian_features.csv:  125
+2024-12-03 21:43:12,494 - INFO - did NOT find instance_data_object_uuid 5f3178b5-0ad3-469a-ae08-e9ecdc637ed3 in database.
+2024-12-03 21:43:12,494 - INFO - Processing instance_data_object_uuid 5f3178b5-0ad3-469a-ae08-e9ecdc637ed3 ...
+2024-12-03 21:43:12,494 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.58_5_0.2_old.5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.gz...
+2024-12-03 21:43:12,540 - INFO - Connected (version 2.0, client 0)
+2024-12-03 21:43:13,091 - INFO - Authentication (publickey) successful!
+2024-12-03 21:43:13,117 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 21:43:13,872 - INFO - [chan 0] sftp session closed.
+2024-12-03 21:43:13,873 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 21:43:13,873 - INFO - decompressing file fcidump.58_5_0.2_old.5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.gz...
+2024-12-03 21:43:14,205 - INFO - this script has been running for 11.69 hours.
+2024-12-03 21:43:14,205 - INFO - ===============================================
+2024-12-03 21:43:14,205 - INFO - calculating Hamiltonian features...
+2024-12-03 21:43:14,205 - INFO - reading data from fcidump.58_5_0.2_old.5f3178b5-0ad3-469a-ae08-e9ecdc637ed3
+2024-12-03 21:43:16,969 - INFO - finished reading FCIDUMP data.
+2024-12-03 21:43:16,969 - INFO - data['NORB']: 55
+2024-12-03 21:43:16,969 - INFO - len(data['H1']): 55
+2024-12-03 21:43:16,969 - INFO - ao2mo.restore...
+2024-12-03 21:43:16,996 - INFO - done.
+2024-12-03 21:43:16,996 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 21:43:16,996 - INFO - done.
+2024-12-03 21:43:16,996 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 22:21:26,276 - INFO - done.
+2024-12-03 22:21:26,276 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 22:24:44,683 - INFO - done.
+2024-12-03 22:24:44,683 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 22:25:06,869 - INFO - done.
+2024-12-03 22:25:06,870 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 22:25:08,703 - INFO - done.
+2024-12-03 22:25:08,704 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 22:25:08,704 - INFO - done.
+2024-12-03 22:25:08,704 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 22:25:08,704 - INFO - done.
+2024-12-03 22:25:10,377 - INFO - Hamiltonian features calculation run time (seconds): 2516.171822
+2024-12-03 22:25:10,377 - INFO - wrote df_eigs to file: df_eigs.5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.bin
+2024-12-03 22:25:10,378 - INFO - deleting file fcidump.58_5_0.2_old.5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.
+2024-12-03 22:25:10,384 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 22:25:10,391 - INFO - this script has been running for 12.39 hours.
+2024-12-03 22:25:10,391 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
+2024-12-03 22:25:10,392 - INFO - problem_instance UUID: e0adafc5-789e-43e6-8f9e-e718da28de3a
+2024-12-03 22:25:10,392 - INFO - problem_instance short name: planted_solution_0004
+2024-12-03 22:25:10,392 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 22:25:10,392 - INFO - task UUID: c9809448-2f3d-40d4-858d-6288a4703af4...
+2024-12-03 22:25:10,393 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 22:25:10,393 - INFO - number of orbitals:  70
+2024-12-03 22:25:10,393 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 22:25:10,393 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 22:25:10,393 - INFO - moving on ...
+2024-12-03 22:25:10,393 - INFO - parsing ../problem_instances/problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json
+2024-12-03 22:25:10,394 - INFO - problem_instance UUID: 586ce6a9-1876-459e-9b6c-be8bb1c4d1a5
+2024-12-03 22:25:10,394 - INFO - problem_instance short name: h_cl_0
+2024-12-03 22:25:10,394 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 22:25:10,394 - INFO - task UUID: fa3bc2a8-8067-4088-909a-2ddfa655ebfb...
+2024-12-03 22:25:10,395 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 22:25:10,395 - INFO - attempting to process the Hamiltonian...
+2024-12-03 22:25:10,395 - INFO - number of supporting files: 2
+2024-12-03 22:25:10,395 - INFO - supporting data file UUID: 5373214f-f344-4bdb-8840-5acf3b4c07c2.
+2024-12-03 22:25:10,395 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz.
+2024-12-03 22:25:10,395 - INFO - assuming fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz is an FCIDUMP file.
+2024-12-03 22:25:10,403 - INFO - number of entries in Hamiltonian_features.csv:  126
+2024-12-03 22:25:10,403 - INFO - instance_data_object_uuid 5373214f-f344-4bdb-8840-5acf3b4c07c2 is already in the feature database.  Skipping it!
+2024-12-03 22:25:10,403 - INFO - supporting data file UUID: 9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.
+2024-12-03 22:25:10,403 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk.
+2024-12-03 22:25:10,403 - INFO - assuming h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 22:25:10,403 - INFO - task UUID: 8f39fc4f-91dc-4f67-ab5c-00e8ffc866c4...
+2024-12-03 22:25:10,405 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 22:25:10,405 - INFO - number of orbitals:  89
+2024-12-03 22:25:10,405 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 22:25:10,405 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 22:25:10,405 - INFO - moving on ...
+2024-12-03 22:25:10,405 - INFO - task UUID: f0637f33-3c53-4f01-8cf7-cfd9c6f39a51...
+2024-12-03 22:25:10,406 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 22:25:10,406 - INFO - attempting to process the Hamiltonian...
+2024-12-03 22:25:10,406 - INFO - number of supporting files: 2
+2024-12-03 22:25:10,406 - INFO - supporting data file UUID: 9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.
+2024-12-03 22:25:10,406 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVTZ.9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.gz.
+2024-12-03 22:25:10,406 - INFO - assuming fcidump.h_cl_cc-pVTZ.9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.gz is an FCIDUMP file.
+2024-12-03 22:25:10,414 - INFO - number of entries in Hamiltonian_features.csv:  126
+2024-12-03 22:25:10,414 - INFO - instance_data_object_uuid 9ef07114-7e1a-4eba-a9ac-2c71c5fd518a is already in the feature database.  Skipping it!
+2024-12-03 22:25:10,414 - INFO - supporting data file UUID: 438599fa-dfe3-43b1-b0d9-e3d94412d2bb.
+2024-12-03 22:25:10,414 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVTZ.438599fa-dfe3-43b1-b0d9-e3d94412d2bb.chk.
+2024-12-03 22:25:10,415 - INFO - assuming h_cl_cc-pVTZ.438599fa-dfe3-43b1-b0d9-e3d94412d2bb.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 22:25:10,415 - INFO - parsing ../problem_instances/problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
+2024-12-03 22:25:10,415 - INFO - problem_instance UUID: cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8
+2024-12-03 22:25:10,415 - INFO - problem_instance short name: mn_mono
+2024-12-03 22:25:10,415 - INFO - contains 8 associated tasks (Hamiltonians).
+2024-12-03 22:25:10,415 - INFO - task UUID: de3ea361-c2d3-4ab6-add4-ccd43cea6aa8...
+2024-12-03 22:25:10,415 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 22:25:10,415 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 22:25:10,415 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 22:25:10,416 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 22:25:10,417 - INFO - attempting to process the Hamiltonian...
+2024-12-03 22:25:10,417 - INFO - number of supporting files: 1
+2024-12-03 22:25:10,417 - INFO - supporting data file UUID: 68af0b80-3d27-4aba-84f9-bcdd30a9255b.
+2024-12-03 22:25:10,417 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz.
+2024-12-03 22:25:10,417 - INFO - assuming fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz is an FCIDUMP file.
+2024-12-03 22:25:10,425 - INFO - number of entries in Hamiltonian_features.csv:  126
+2024-12-03 22:25:10,425 - INFO - instance_data_object_uuid 68af0b80-3d27-4aba-84f9-bcdd30a9255b is already in the feature database.  Skipping it!
+2024-12-03 22:25:10,425 - INFO - task UUID: 6c39d3a7-c71a-4049-a8c7-3a3a4b61d8da...
+2024-12-03 22:25:10,425 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 22:25:10,425 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 22:25:10,425 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 22:25:10,426 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 22:25:10,427 - INFO - attempting to process the Hamiltonian...
+2024-12-03 22:25:10,427 - INFO - number of supporting files: 1
+2024-12-03 22:25:10,427 - INFO - supporting data file UUID: 28a7820f-63fe-4920-aeec-a7ffe7e55d83.
+2024-12-03 22:25:10,427 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz.
+2024-12-03 22:25:10,427 - INFO - assuming fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz is an FCIDUMP file.
+2024-12-03 22:25:10,435 - INFO - number of entries in Hamiltonian_features.csv:  126
+2024-12-03 22:25:10,435 - INFO - instance_data_object_uuid 28a7820f-63fe-4920-aeec-a7ffe7e55d83 is already in the feature database.  Skipping it!
+2024-12-03 22:25:10,436 - INFO - task UUID: 1ade03f3-06b1-4e95-b271-fea5a6343829...
+2024-12-03 22:25:10,436 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 22:25:10,436 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 22:25:10,436 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 22:25:10,437 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 22:25:10,438 - INFO - attempting to process the Hamiltonian...
+2024-12-03 22:25:10,438 - INFO - number of supporting files: 1
+2024-12-03 22:25:10,438 - INFO - supporting data file UUID: f738fcd6-7ddc-4d70-8ff9-4019e3718b04.
+2024-12-03 22:25:10,438 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz.
+2024-12-03 22:25:10,438 - INFO - assuming fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz is an FCIDUMP file.
+2024-12-03 22:25:10,445 - INFO - number of entries in Hamiltonian_features.csv:  126
+2024-12-03 22:25:10,445 - INFO - instance_data_object_uuid f738fcd6-7ddc-4d70-8ff9-4019e3718b04 is already in the feature database.  Skipping it!
+2024-12-03 22:25:10,445 - INFO - task UUID: ff0da1e2-2c76-4589-aefa-c13bb1a1ef8f...
+2024-12-03 22:25:10,445 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 22:25:10,446 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 22:25:10,446 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 22:25:10,447 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 22:25:10,447 - INFO - attempting to process the Hamiltonian...
+2024-12-03 22:25:10,447 - INFO - number of supporting files: 1
+2024-12-03 22:25:10,448 - INFO - supporting data file UUID: 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.
+2024-12-03 22:25:10,448 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz.
+2024-12-03 22:25:10,448 - INFO - assuming fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz is an FCIDUMP file.
+2024-12-03 22:25:10,455 - INFO - number of entries in Hamiltonian_features.csv:  126
+2024-12-03 22:25:10,455 - INFO - instance_data_object_uuid 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b is already in the feature database.  Skipping it!
+2024-12-03 22:25:10,456 - INFO - task UUID: a9c90f98-6557-44d2-9ca0-0c9122f4080c...
+2024-12-03 22:25:10,456 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 22:25:10,456 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 22:25:10,456 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 22:25:10,457 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 22:25:10,458 - INFO - attempting to process the Hamiltonian...
+2024-12-03 22:25:10,458 - INFO - number of supporting files: 1
+2024-12-03 22:25:10,458 - INFO - supporting data file UUID: 027490ba-34f9-4340-89ab-27fd110d2821.
+2024-12-03 22:25:10,458 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz.
+2024-12-03 22:25:10,458 - INFO - assuming fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz is an FCIDUMP file.
+2024-12-03 22:25:10,466 - INFO - number of entries in Hamiltonian_features.csv:  126
+2024-12-03 22:25:10,467 - INFO - instance_data_object_uuid 027490ba-34f9-4340-89ab-27fd110d2821 is already in the feature database.  Skipping it!
+2024-12-03 22:25:10,467 - INFO - task UUID: a16168e2-98cd-430d-a180-84f64b4d5e75...
+2024-12-03 22:25:10,467 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 22:25:10,467 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 22:25:10,467 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 22:25:10,468 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 22:25:10,469 - INFO - attempting to process the Hamiltonian...
+2024-12-03 22:25:10,469 - INFO - number of supporting files: 1
+2024-12-03 22:25:10,469 - INFO - supporting data file UUID: bae2da57-6a69-483e-95bc-b77f72ebfba8.
+2024-12-03 22:25:10,469 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz.
+2024-12-03 22:25:10,469 - INFO - assuming fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz is an FCIDUMP file.
+2024-12-03 22:25:10,477 - INFO - number of entries in Hamiltonian_features.csv:  126
+2024-12-03 22:25:10,478 - INFO - instance_data_object_uuid bae2da57-6a69-483e-95bc-b77f72ebfba8 is already in the feature database.  Skipping it!
+2024-12-03 22:25:10,478 - INFO - task UUID: 590c2f0b-964b-4d09-96ad-101a9be59cab...
+2024-12-03 22:25:10,478 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 22:25:10,478 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 22:25:10,478 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 22:25:10,480 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 22:25:10,481 - INFO - attempting to process the Hamiltonian...
+2024-12-03 22:25:10,481 - INFO - number of supporting files: 1
+2024-12-03 22:25:10,481 - INFO - supporting data file UUID: 72343006-774e-4192-b481-fa840ed25573.
+2024-12-03 22:25:10,481 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz.
+2024-12-03 22:25:10,481 - INFO - assuming fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz is an FCIDUMP file.
+2024-12-03 22:25:10,489 - INFO - number of entries in Hamiltonian_features.csv:  126
+2024-12-03 22:25:10,489 - INFO - instance_data_object_uuid 72343006-774e-4192-b481-fa840ed25573 is already in the feature database.  Skipping it!
+2024-12-03 22:25:10,490 - INFO - task UUID: 6e617348-d0b3-4b6d-9923-ea54ba5cf751...
+2024-12-03 22:25:10,490 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 22:25:10,490 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 22:25:10,490 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 22:25:10,491 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 22:25:10,492 - INFO - attempting to process the Hamiltonian...
+2024-12-03 22:25:10,492 - INFO - number of supporting files: 1
+2024-12-03 22:25:10,492 - INFO - supporting data file UUID: ea55abec-8253-445d-85fa-914948b5e5a5.
+2024-12-03 22:25:10,492 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz.
+2024-12-03 22:25:10,492 - INFO - assuming fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz is an FCIDUMP file.
+2024-12-03 22:25:10,500 - INFO - number of entries in Hamiltonian_features.csv:  126
+2024-12-03 22:25:10,500 - INFO - instance_data_object_uuid ea55abec-8253-445d-85fa-914948b5e5a5 is already in the feature database.  Skipping it!
+2024-12-03 22:25:10,500 - INFO - parsing ../problem_instances/problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json
+2024-12-03 22:25:10,500 - INFO - problem_instance UUID: 25fd617b-8e7f-4422-9e97-cc3f6b0d3876
+2024-12-03 22:25:10,501 - INFO - problem_instance short name: h2_c_o_0
+2024-12-03 22:25:10,501 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 22:25:10,501 - INFO - task UUID: d58cb72b-e144-4164-aec0-309aaef6394c...
+2024-12-03 22:25:10,502 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 22:25:10,502 - INFO - attempting to process the Hamiltonian...
+2024-12-03 22:25:10,502 - INFO - number of supporting files: 2
+2024-12-03 22:25:10,502 - INFO - supporting data file UUID: d3d8851e-f3df-490c-975a-467933bd9fa1.
+2024-12-03 22:25:10,502 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz.
+2024-12-03 22:25:10,502 - INFO - assuming fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz is an FCIDUMP file.
+2024-12-03 22:25:10,510 - INFO - number of entries in Hamiltonian_features.csv:  126
+2024-12-03 22:25:10,510 - INFO - instance_data_object_uuid d3d8851e-f3df-490c-975a-467933bd9fa1 is already in the feature database.  Skipping it!
+2024-12-03 22:25:10,510 - INFO - supporting data file UUID: 25a78420-0b29-4de5-acdc-104aa0f0b9fb.
+2024-12-03 22:25:10,510 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk.
+2024-12-03 22:25:10,510 - INFO - assuming h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 22:25:10,510 - INFO - task UUID: ed09e1bf-40f3-4bf0-b9c7-7bb1990c5cae...
+2024-12-03 22:25:10,511 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 22:25:10,511 - INFO - number of orbitals:  88
+2024-12-03 22:25:10,511 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 22:25:10,511 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 22:25:10,511 - INFO - moving on ...
+2024-12-03 22:25:10,511 - INFO - parsing ../problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json
+2024-12-03 22:25:10,512 - INFO - problem_instance UUID: b8fe08a4-82fe-4636-9812-b1e0666f95b5
+2024-12-03 22:25:10,512 - INFO - problem_instance short name: Cr_0
+2024-12-03 22:25:10,512 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 22:25:10,512 - INFO - task UUID: 5d85532e-9116-48a1-9810-7925c9ed9c57...
+2024-12-03 22:25:10,513 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 22:25:10,513 - INFO - attempting to process the Hamiltonian...
+2024-12-03 22:25:10,513 - INFO - number of supporting files: 2
+2024-12-03 22:25:10,513 - INFO - supporting data file UUID: be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.
+2024-12-03 22:25:10,513 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr0_vdz.be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.gz.
+2024-12-03 22:25:10,513 - INFO - assuming fcidump.Cr0_vdz.be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.gz is an FCIDUMP file.
+2024-12-03 22:25:10,521 - INFO - number of entries in Hamiltonian_features.csv:  126
+2024-12-03 22:25:10,521 - INFO - did NOT find instance_data_object_uuid be2e7f6c-ccba-45ce-a42b-bd1d828b2d18 in database.
+2024-12-03 22:25:10,521 - INFO - Processing instance_data_object_uuid be2e7f6c-ccba-45ce-a42b-bd1d828b2d18 ...
+2024-12-03 22:25:10,521 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr0_vdz.be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.gz...
+2024-12-03 22:25:10,563 - INFO - Connected (version 2.0, client 0)
+2024-12-03 22:25:11,348 - INFO - Authentication (publickey) successful!
+2024-12-03 22:25:11,374 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 22:25:14,315 - INFO - [chan 0] sftp session closed.
+2024-12-03 22:25:14,316 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 22:25:14,316 - INFO - decompressing file fcidump.Cr0_vdz.be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.gz...
+2024-12-03 22:25:14,944 - INFO - this script has been running for 12.39 hours.
+2024-12-03 22:25:14,944 - INFO - ===============================================
+2024-12-03 22:25:14,944 - INFO - calculating Hamiltonian features...
+2024-12-03 22:25:14,944 - INFO - reading data from fcidump.Cr0_vdz.be2e7f6c-ccba-45ce-a42b-bd1d828b2d18
+2024-12-03 22:25:20,129 - INFO - finished reading FCIDUMP data.
+2024-12-03 22:25:20,129 - INFO - data['NORB']: 54
+2024-12-03 22:25:20,129 - INFO - len(data['H1']): 54
+2024-12-03 22:25:20,129 - INFO - ao2mo.restore...
+2024-12-03 22:25:20,154 - INFO - done.
+2024-12-03 22:25:20,154 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 22:25:20,154 - INFO - done.
+2024-12-03 22:25:20,154 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 23:00:45,919 - INFO - done.
+2024-12-03 23:00:45,919 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 23:03:54,940 - INFO - done.
+2024-12-03 23:03:54,940 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 23:04:16,279 - INFO - done.
+2024-12-03 23:04:16,279 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 23:04:17,945 - INFO - done.
+2024-12-03 23:04:17,945 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 23:04:17,945 - INFO - done.
+2024-12-03 23:04:17,945 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 23:04:17,945 - INFO - done.
+2024-12-03 23:04:19,497 - INFO - Hamiltonian features calculation run time (seconds): 2344.553517
+2024-12-03 23:04:19,498 - INFO - wrote df_eigs to file: df_eigs.be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.bin
+2024-12-03 23:04:19,498 - INFO - deleting file fcidump.Cr0_vdz.be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.
+2024-12-03 23:04:19,512 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 23:04:19,517 - INFO - this script has been running for 13.04 hours.
+2024-12-03 23:04:19,518 - INFO - supporting data file UUID: 40f36526-3534-4688-8bd5-9cb9e1a8a6c8.
+2024-12-03 23:04:19,518 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cr0_vdz.40f36526-3534-4688-8bd5-9cb9e1a8a6c8.chk.
+2024-12-03 23:04:19,518 - INFO - assuming Cr0_vdz.40f36526-3534-4688-8bd5-9cb9e1a8a6c8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 23:04:19,518 - INFO - task UUID: 35b59fd4-e046-4d69-ba52-4b94a7777ac3...
+2024-12-03 23:04:19,519 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:04:19,519 - INFO - number of orbitals:  88
+2024-12-03 23:04:19,519 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 23:04:19,519 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 23:04:19,519 - INFO - moving on ...
+2024-12-03 23:04:19,520 - INFO - parsing ../problem_instances/problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json
+2024-12-03 23:04:19,520 - INFO - problem_instance UUID: 892e3341-7186-44c6-9a1a-20f270ddc8b8
+2024-12-03 23:04:19,520 - INFO - problem_instance short name: h_f_0
+2024-12-03 23:04:19,520 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 23:04:19,520 - INFO - task UUID: b59bd259-4941-4cec-bca5-e2795c35d8e0...
+2024-12-03 23:04:19,521 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:04:19,521 - INFO - attempting to process the Hamiltonian...
+2024-12-03 23:04:19,521 - INFO - number of supporting files: 2
+2024-12-03 23:04:19,521 - INFO - supporting data file UUID: b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.
+2024-12-03 23:04:19,521 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz.
+2024-12-03 23:04:19,521 - INFO - assuming fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz is an FCIDUMP file.
+2024-12-03 23:04:19,530 - INFO - number of entries in Hamiltonian_features.csv:  127
+2024-12-03 23:04:19,530 - INFO - instance_data_object_uuid b93a2eeb-79c3-4f98-8919-f5e0aaedcea7 is already in the feature database.  Skipping it!
+2024-12-03 23:04:19,530 - INFO - supporting data file UUID: 3bb657ac-2131-4ee7-9859-9e4ff876245a.
+2024-12-03 23:04:19,530 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk.
+2024-12-03 23:04:19,530 - INFO - assuming h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 23:04:19,530 - INFO - task UUID: 9e3c577f-a25d-42f5-a809-61dfb63a52de...
+2024-12-03 23:04:19,531 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:04:19,532 - INFO - number of orbitals:  85
+2024-12-03 23:04:19,532 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 23:04:19,532 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 23:04:19,532 - INFO - moving on ...
+2024-12-03 23:04:19,532 - INFO - task UUID: daa86ad6-bda9-4d47-a50d-4ec34801bd82...
+2024-12-03 23:04:19,533 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:04:19,533 - INFO - attempting to process the Hamiltonian...
+2024-12-03 23:04:19,533 - INFO - number of supporting files: 2
+2024-12-03 23:04:19,533 - INFO - supporting data file UUID: 819ffa8e-51ee-4e78-aa07-17686d7a9488.
+2024-12-03 23:04:19,533 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.gz.
+2024-12-03 23:04:19,533 - INFO - assuming fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.gz is an FCIDUMP file.
+2024-12-03 23:04:19,542 - INFO - number of entries in Hamiltonian_features.csv:  127
+2024-12-03 23:04:19,542 - INFO - instance_data_object_uuid 819ffa8e-51ee-4e78-aa07-17686d7a9488 is already in the feature database.  Skipping it!
+2024-12-03 23:04:19,542 - INFO - supporting data file UUID: 7369a736-b751-4ace-a057-7f6a07194ffa.
+2024-12-03 23:04:19,542 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVTZ.7369a736-b751-4ace-a057-7f6a07194ffa.chk.
+2024-12-03 23:04:19,542 - INFO - assuming h_f_cc-pVTZ.7369a736-b751-4ace-a057-7f6a07194ffa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 23:04:19,542 - INFO - parsing ../problem_instances/problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json
+2024-12-03 23:04:19,543 - INFO - problem_instance UUID: 9823b0dd-87b6-4793-9741-e8cbcf2b50c0
+2024-12-03 23:04:19,543 - INFO - problem_instance short name: Ti_1
+2024-12-03 23:04:19,543 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 23:04:19,543 - INFO - task UUID: 2cd76a23-0514-458a-b588-94e2d10564d3...
+2024-12-03 23:04:19,544 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:04:19,544 - INFO - attempting to process the Hamiltonian...
+2024-12-03 23:04:19,544 - INFO - number of supporting files: 2
+2024-12-03 23:04:19,544 - INFO - supporting data file UUID: 760e312c-9982-486d-b50e-d9acb003aedc.
+2024-12-03 23:04:19,544 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti1_vdz.760e312c-9982-486d-b50e-d9acb003aedc.gz.
+2024-12-03 23:04:19,544 - INFO - assuming fcidump.Ti1_vdz.760e312c-9982-486d-b50e-d9acb003aedc.gz is an FCIDUMP file.
+2024-12-03 23:04:19,553 - INFO - number of entries in Hamiltonian_features.csv:  127
+2024-12-03 23:04:19,553 - INFO - did NOT find instance_data_object_uuid 760e312c-9982-486d-b50e-d9acb003aedc in database.
+2024-12-03 23:04:19,553 - INFO - Processing instance_data_object_uuid 760e312c-9982-486d-b50e-d9acb003aedc ...
+2024-12-03 23:04:19,553 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti1_vdz.760e312c-9982-486d-b50e-d9acb003aedc.gz...
+2024-12-03 23:04:19,600 - INFO - Connected (version 2.0, client 0)
+2024-12-03 23:04:20,136 - INFO - Authentication (publickey) successful!
+2024-12-03 23:04:20,153 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 23:04:21,499 - INFO - [chan 0] sftp session closed.
+2024-12-03 23:04:21,499 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 23:04:21,500 - INFO - decompressing file fcidump.Ti1_vdz.760e312c-9982-486d-b50e-d9acb003aedc.gz...
+2024-12-03 23:04:21,798 - INFO - this script has been running for 13.04 hours.
+2024-12-03 23:04:21,798 - INFO - ===============================================
+2024-12-03 23:04:21,798 - INFO - calculating Hamiltonian features...
+2024-12-03 23:04:21,798 - INFO - reading data from fcidump.Ti1_vdz.760e312c-9982-486d-b50e-d9acb003aedc
+2024-12-03 23:04:24,468 - INFO - finished reading FCIDUMP data.
+2024-12-03 23:04:24,468 - INFO - data['NORB']: 54
+2024-12-03 23:04:24,468 - INFO - len(data['H1']): 54
+2024-12-03 23:04:24,468 - INFO - ao2mo.restore...
+2024-12-03 23:04:24,492 - INFO - done.
+2024-12-03 23:04:24,492 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 23:04:24,492 - INFO - done.
+2024-12-03 23:04:24,492 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 23:19:43,158 - INFO - done.
+2024-12-03 23:19:43,159 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 23:20:15,446 - INFO - done.
+2024-12-03 23:20:15,446 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 23:20:18,383 - INFO - done.
+2024-12-03 23:20:18,383 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 23:20:20,030 - INFO - done.
+2024-12-03 23:20:20,030 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 23:20:20,031 - INFO - done.
+2024-12-03 23:20:20,031 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 23:20:20,031 - INFO - done.
+2024-12-03 23:20:20,426 - INFO - Hamiltonian features calculation run time (seconds): 958.628271
+2024-12-03 23:20:20,426 - INFO - wrote df_eigs to file: df_eigs.760e312c-9982-486d-b50e-d9acb003aedc.bin
+2024-12-03 23:20:20,426 - INFO - deleting file fcidump.Ti1_vdz.760e312c-9982-486d-b50e-d9acb003aedc.
+2024-12-03 23:20:20,433 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 23:20:20,440 - INFO - this script has been running for 13.30 hours.
+2024-12-03 23:20:20,440 - INFO - supporting data file UUID: c4414ea6-320e-4c98-89ef-cc16d7932fd7.
+2024-12-03 23:20:20,440 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Ti1_vdz.c4414ea6-320e-4c98-89ef-cc16d7932fd7.chk.
+2024-12-03 23:20:20,440 - INFO - assuming Ti1_vdz.c4414ea6-320e-4c98-89ef-cc16d7932fd7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 23:20:20,440 - INFO - task UUID: c7049602-5460-4277-8148-d9c66012f8f0...
+2024-12-03 23:20:20,441 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:20:20,442 - INFO - number of orbitals:  88
+2024-12-03 23:20:20,442 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 23:20:20,442 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 23:20:20,442 - INFO - moving on ...
+2024-12-03 23:20:20,442 - INFO - parsing ../problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json
+2024-12-03 23:20:20,442 - INFO - problem_instance UUID: 7ca1486c-06a5-47c1-b8ab-eab491ffc68b
+2024-12-03 23:20:20,442 - INFO - problem_instance short name: c_h2_singlet_0
+2024-12-03 23:20:20,442 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 23:20:20,442 - INFO - task UUID: 5f0ac7ac-1dcc-46a6-bfa0-6e76c73a0bdd...
+2024-12-03 23:20:20,443 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:20:20,444 - INFO - attempting to process the Hamiltonian...
+2024-12-03 23:20:20,445 - INFO - number of supporting files: 2
+2024-12-03 23:20:20,445 - INFO - supporting data file UUID: 290cfb48-dbdd-4915-bbaf-b0bc69fa070c.
+2024-12-03 23:20:20,445 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz.
+2024-12-03 23:20:20,445 - INFO - assuming fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz is an FCIDUMP file.
+2024-12-03 23:20:20,453 - INFO - number of entries in Hamiltonian_features.csv:  128
+2024-12-03 23:20:20,454 - INFO - instance_data_object_uuid 290cfb48-dbdd-4915-bbaf-b0bc69fa070c is already in the feature database.  Skipping it!
+2024-12-03 23:20:20,454 - INFO - supporting data file UUID: c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.
+2024-12-03 23:20:20,454 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk.
+2024-12-03 23:20:20,454 - INFO - assuming c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 23:20:20,454 - INFO - task UUID: 6a16e45d-545d-4827-9617-3c83fb323a97...
+2024-12-03 23:20:20,455 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:20:20,456 - INFO - number of orbitals:  115
+2024-12-03 23:20:20,456 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 23:20:20,456 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 23:20:20,456 - INFO - moving on ...
+2024-12-03 23:20:20,456 - INFO - task UUID: 8fa0ddcf-9b98-4144-8250-522f38c28b02...
+2024-12-03 23:20:20,457 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:20:20,457 - INFO - number of orbitals:  58
+2024-12-03 23:20:20,457 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 23:20:20,457 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 23:20:20,457 - INFO - moving on ...
+2024-12-03 23:20:20,457 - INFO - parsing ../problem_instances/problem_instance.ozone.9560107e-f1ad-4480-aa51-ef03edda6e19.json
+2024-12-03 23:20:20,457 - INFO - problem_instance UUID: 9560107e-f1ad-4480-aa51-ef03edda6e19
+2024-12-03 23:20:20,458 - INFO - problem_instance short name: ozone
+2024-12-03 23:20:20,458 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-03 23:20:20,458 - INFO - task UUID: 881f5275-83eb-470c-80fe-eebb7ced30e9...
+2024-12-03 23:20:20,458 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 23:20:20,458 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 23:20:20,458 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 23:20:20,459 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:20:20,459 - INFO - attempting to process the Hamiltonian...
+2024-12-03 23:20:20,460 - INFO - number of supporting files: 1
+2024-12-03 23:20:20,460 - INFO - supporting data file UUID: b0c72570-cf06-4ecc-ae64-52a65720c849.
+2024-12-03 23:20:20,460 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_cc-pvdz.b0c72570-cf06-4ecc-ae64-52a65720c849.gz.
+2024-12-03 23:20:20,460 - INFO - assuming FCIDUMP_g_ring_b_cc-pvdz.b0c72570-cf06-4ecc-ae64-52a65720c849.gz is an FCIDUMP file.
+2024-12-03 23:20:20,468 - INFO - number of entries in Hamiltonian_features.csv:  128
+2024-12-03 23:20:20,468 - INFO - instance_data_object_uuid b0c72570-cf06-4ecc-ae64-52a65720c849 is already in the feature database.  Skipping it!
+2024-12-03 23:20:20,468 - INFO - task UUID: e0de65ed-e45e-46e0-a57b-c6ad4efbdafe...
+2024-12-03 23:20:20,468 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 23:20:20,468 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 23:20:20,468 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 23:20:20,469 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:20:20,470 - INFO - attempting to process the Hamiltonian...
+2024-12-03 23:20:20,470 - INFO - number of supporting files: 1
+2024-12-03 23:20:20,470 - INFO - supporting data file UUID: 598f7475-c056-4a46-8d20-5159c73e5d02.
+2024-12-03 23:20:20,470 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz.
+2024-12-03 23:20:20,470 - INFO - assuming FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz is an FCIDUMP file.
+2024-12-03 23:20:20,478 - INFO - number of entries in Hamiltonian_features.csv:  128
+2024-12-03 23:20:20,479 - INFO - instance_data_object_uuid 598f7475-c056-4a46-8d20-5159c73e5d02 is already in the feature database.  Skipping it!
+2024-12-03 23:20:20,479 - INFO - task UUID: 6918e02b-1e04-40bf-a800-1c9ed100d261...
+2024-12-03 23:20:20,479 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 23:20:20,479 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 23:20:20,479 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 23:20:20,480 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:20:20,481 - INFO - number of orbitals:  90
+2024-12-03 23:20:20,481 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 23:20:20,481 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 23:20:20,481 - INFO - moving on ...
+2024-12-03 23:20:20,481 - INFO - task UUID: a2ad41b8-37bb-44e1-be3e-df1052952e9c...
+2024-12-03 23:20:20,481 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 23:20:20,481 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 23:20:20,481 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 23:20:20,482 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:20:20,483 - INFO - attempting to process the Hamiltonian...
+2024-12-03 23:20:20,483 - INFO - number of supporting files: 1
+2024-12-03 23:20:20,483 - INFO - supporting data file UUID: 1a42101c-3c00-4105-8ed3-9275bf0d18db.
+2024-12-03 23:20:20,483 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_cc-pvdz.1a42101c-3c00-4105-8ed3-9275bf0d18db.gz.
+2024-12-03 23:20:20,483 - INFO - assuming FCIDUMP_g_bent_b_cc-pvdz.1a42101c-3c00-4105-8ed3-9275bf0d18db.gz is an FCIDUMP file.
+2024-12-03 23:20:20,491 - INFO - number of entries in Hamiltonian_features.csv:  128
+2024-12-03 23:20:20,492 - INFO - instance_data_object_uuid 1a42101c-3c00-4105-8ed3-9275bf0d18db is already in the feature database.  Skipping it!
+2024-12-03 23:20:20,492 - INFO - task UUID: b4968ccd-6711-4173-8f80-f16094b3e0cd...
+2024-12-03 23:20:20,492 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 23:20:20,492 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 23:20:20,492 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 23:20:20,493 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:20:20,494 - INFO - attempting to process the Hamiltonian...
+2024-12-03 23:20:20,494 - INFO - number of supporting files: 1
+2024-12-03 23:20:20,494 - INFO - supporting data file UUID: 93698b08-3188-4961-b551-50ac2c1e62b3.
+2024-12-03 23:20:20,494 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz.
+2024-12-03 23:20:20,494 - INFO - assuming FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz is an FCIDUMP file.
+2024-12-03 23:20:20,505 - INFO - number of entries in Hamiltonian_features.csv:  128
+2024-12-03 23:20:20,506 - INFO - instance_data_object_uuid 93698b08-3188-4961-b551-50ac2c1e62b3 is already in the feature database.  Skipping it!
+2024-12-03 23:20:20,506 - INFO - task UUID: ee2925f1-a302-4c21-b33c-5cb30b10270f...
+2024-12-03 23:20:20,506 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 23:20:20,506 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 23:20:20,506 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 23:20:20,508 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:20:20,509 - INFO - number of orbitals:  90
+2024-12-03 23:20:20,509 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 23:20:20,509 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 23:20:20,509 - INFO - moving on ...
+2024-12-03 23:20:20,509 - INFO - parsing ../problem_instances/problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json
+2024-12-03 23:20:20,509 - INFO - problem_instance UUID: 886ad5bf-d487-48c8-b08c-c9f82b84ed5d
+2024-12-03 23:20:20,509 - INFO - problem_instance short name: CuO_0
+2024-12-03 23:20:20,510 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 23:20:20,510 - INFO - task UUID: 37e1f17b-384d-423d-860b-c75b9dcff951...
+2024-12-03 23:20:20,511 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:20:20,511 - INFO - number of orbitals:  76
+2024-12-03 23:20:20,511 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 23:20:20,511 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 23:20:20,512 - INFO - moving on ...
+2024-12-03 23:20:20,512 - INFO - parsing ../problem_instances/problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json
+2024-12-03 23:20:20,512 - INFO - problem_instance UUID: 9fbd9b4c-5ea9-4095-af7b-7d4491399e42
+2024-12-03 23:20:20,512 - INFO - problem_instance short name: c2_h4_0
+2024-12-03 23:20:20,512 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 23:20:20,512 - INFO - task UUID: 26423f2e-e3e1-4bbb-b2ff-52bdae87d65b...
+2024-12-03 23:20:20,513 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:20:20,514 - INFO - attempting to process the Hamiltonian...
+2024-12-03 23:20:20,514 - INFO - number of supporting files: 2
+2024-12-03 23:20:20,514 - INFO - supporting data file UUID: 40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.
+2024-12-03 23:20:20,514 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h4_cc-pVDZ.40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.gz.
+2024-12-03 23:20:20,514 - INFO - assuming fcidump.c2_h4_cc-pVDZ.40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.gz is an FCIDUMP file.
+2024-12-03 23:20:20,524 - INFO - number of entries in Hamiltonian_features.csv:  128
+2024-12-03 23:20:20,525 - INFO - instance_data_object_uuid 40035d66-75b8-4b6e-95e5-8b1a3ff1a61d is already in the feature database.  Skipping it!
+2024-12-03 23:20:20,525 - INFO - supporting data file UUID: f563c847-e680-4452-8320-aa3b4e8aa3b7.
+2024-12-03 23:20:20,525 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h4_cc-pVDZ.f563c847-e680-4452-8320-aa3b4e8aa3b7.chk.
+2024-12-03 23:20:20,525 - INFO - assuming c2_h4_cc-pVDZ.f563c847-e680-4452-8320-aa3b4e8aa3b7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 23:20:20,525 - INFO - task UUID: 9757b7c2-d420-4ebb-8da7-38238951a5ca...
+2024-12-03 23:20:20,526 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:20:20,527 - INFO - number of orbitals:  116
+2024-12-03 23:20:20,527 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 23:20:20,527 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 23:20:20,527 - INFO - moving on ...
+2024-12-03 23:20:20,527 - INFO - parsing ../problem_instances/problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json
+2024-12-03 23:20:20,527 - INFO - problem_instance UUID: 9bd9cde6-6daa-441a-984e-ae1c1c051e91
+2024-12-03 23:20:20,527 - INFO - problem_instance short name: n2_0
+2024-12-03 23:20:20,527 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 23:20:20,527 - INFO - task UUID: b9c35349-927d-47d5-8e0c-e054bbf4e4e0...
+2024-12-03 23:20:20,528 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:20:20,528 - INFO - attempting to process the Hamiltonian...
+2024-12-03 23:20:20,528 - INFO - number of supporting files: 2
+2024-12-03 23:20:20,528 - INFO - supporting data file UUID: 60c52c22-d27a-4544-8b9c-6022507611f9.
+2024-12-03 23:20:20,528 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz.
+2024-12-03 23:20:20,528 - INFO - assuming fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz is an FCIDUMP file.
+2024-12-03 23:20:20,537 - INFO - number of entries in Hamiltonian_features.csv:  128
+2024-12-03 23:20:20,537 - INFO - instance_data_object_uuid 60c52c22-d27a-4544-8b9c-6022507611f9 is already in the feature database.  Skipping it!
+2024-12-03 23:20:20,537 - INFO - supporting data file UUID: a107e4ce-0b43-437a-8c59-c2c249d1798d.
+2024-12-03 23:20:20,537 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk.
+2024-12-03 23:20:20,537 - INFO - assuming n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 23:20:20,538 - INFO - task UUID: 9eed79e4-b195-4474-b280-fe9166a7a241...
+2024-12-03 23:20:20,539 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:20:20,539 - INFO - number of orbitals:  110
+2024-12-03 23:20:20,539 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 23:20:20,539 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 23:20:20,539 - INFO - moving on ...
+2024-12-03 23:20:20,539 - INFO - task UUID: 666185aa-b65d-4f73-8846-ae9693388d9d...
+2024-12-03 23:20:20,540 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:20:20,541 - INFO - number of orbitals:  60
+2024-12-03 23:20:20,541 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 23:20:20,541 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 23:20:20,541 - INFO - moving on ...
+2024-12-03 23:20:20,541 - INFO - parsing ../problem_instances/problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
+2024-12-03 23:20:20,541 - INFO - problem_instance UUID: 90d4e4fc-1216-4846-b45f-198c0530e29b
+2024-12-03 23:20:20,541 - INFO - problem_instance short name: mo2_n2
+2024-12-03 23:20:20,541 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 23:20:20,541 - INFO - task UUID: e3a07092-d1e5-4867-a4d7-d0258f9df6db...
+2024-12-03 23:20:20,541 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 23:20:20,541 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 23:20:20,541 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 23:20:20,542 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:20:20,543 - INFO - number of orbitals:  69
+2024-12-03 23:20:20,543 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 23:20:20,543 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 23:20:20,543 - INFO - moving on ...
+2024-12-03 23:20:20,543 - INFO - task UUID: 138733f0-08f5-4077-b848-813c8ec53c79...
+2024-12-03 23:20:20,543 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 23:20:20,543 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 23:20:20,543 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 23:20:20,545 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:20:20,545 - INFO - number of orbitals:  70
+2024-12-03 23:20:20,545 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 23:20:20,545 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 23:20:20,545 - INFO - moving on ...
+2024-12-03 23:20:20,545 - INFO - task UUID: 79b74ad4-afa8-458f-87a3-a5ec339056c6...
+2024-12-03 23:20:20,545 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-03 23:20:20,546 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-03 23:20:20,546 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-03 23:20:20,547 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:20:20,547 - INFO - number of orbitals:  69
+2024-12-03 23:20:20,547 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 23:20:20,547 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 23:20:20,547 - INFO - moving on ...
+2024-12-03 23:20:20,547 - INFO - parsing ../problem_instances/problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json
+2024-12-03 23:20:20,548 - INFO - problem_instance UUID: c1e4c7dd-2dc4-4dd0-889d-fb34f602965a
+2024-12-03 23:20:20,548 - INFO - problem_instance short name: Ti_0
+2024-12-03 23:20:20,548 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 23:20:20,548 - INFO - task UUID: ab61c91a-68ea-401f-a3ad-392e83ee802e...
+2024-12-03 23:20:20,549 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:20:20,549 - INFO - attempting to process the Hamiltonian...
+2024-12-03 23:20:20,549 - INFO - number of supporting files: 2
+2024-12-03 23:20:20,549 - INFO - supporting data file UUID: cdae3a0c-d613-4375-ab65-7088244b54ef.
+2024-12-03 23:20:20,549 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti0_vdz.cdae3a0c-d613-4375-ab65-7088244b54ef.gz.
+2024-12-03 23:20:20,549 - INFO - assuming fcidump.Ti0_vdz.cdae3a0c-d613-4375-ab65-7088244b54ef.gz is an FCIDUMP file.
+2024-12-03 23:20:20,558 - INFO - number of entries in Hamiltonian_features.csv:  128
+2024-12-03 23:20:20,559 - INFO - did NOT find instance_data_object_uuid cdae3a0c-d613-4375-ab65-7088244b54ef in database.
+2024-12-03 23:20:20,559 - INFO - Processing instance_data_object_uuid cdae3a0c-d613-4375-ab65-7088244b54ef ...
+2024-12-03 23:20:20,559 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti0_vdz.cdae3a0c-d613-4375-ab65-7088244b54ef.gz...
+2024-12-03 23:20:20,603 - INFO - Connected (version 2.0, client 0)
+2024-12-03 23:20:21,402 - INFO - Authentication (publickey) successful!
+2024-12-03 23:20:21,423 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 23:20:23,261 - INFO - [chan 0] sftp session closed.
+2024-12-03 23:20:23,261 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 23:20:23,261 - INFO - decompressing file fcidump.Ti0_vdz.cdae3a0c-d613-4375-ab65-7088244b54ef.gz...
+2024-12-03 23:20:23,670 - INFO - this script has been running for 13.31 hours.
+2024-12-03 23:20:23,670 - INFO - ===============================================
+2024-12-03 23:20:23,670 - INFO - calculating Hamiltonian features...
+2024-12-03 23:20:23,670 - INFO - reading data from fcidump.Ti0_vdz.cdae3a0c-d613-4375-ab65-7088244b54ef
+2024-12-03 23:20:27,016 - INFO - finished reading FCIDUMP data.
+2024-12-03 23:20:27,016 - INFO - data['NORB']: 54
+2024-12-03 23:20:27,016 - INFO - len(data['H1']): 54
+2024-12-03 23:20:27,016 - INFO - ao2mo.restore...
+2024-12-03 23:20:27,042 - INFO - done.
+2024-12-03 23:20:27,042 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 23:20:27,042 - INFO - done.
+2024-12-03 23:20:27,042 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 23:40:15,255 - INFO - done.
+2024-12-03 23:40:15,255 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 23:40:43,604 - INFO - done.
+2024-12-03 23:40:43,604 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 23:40:46,455 - INFO - done.
+2024-12-03 23:40:46,455 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 23:40:48,088 - INFO - done.
+2024-12-03 23:40:48,088 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 23:40:48,088 - INFO - done.
+2024-12-03 23:40:48,088 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 23:40:48,088 - INFO - done.
+2024-12-03 23:40:48,456 - INFO - Hamiltonian features calculation run time (seconds): 1224.786286
+2024-12-03 23:40:48,457 - INFO - wrote df_eigs to file: df_eigs.cdae3a0c-d613-4375-ab65-7088244b54ef.bin
+2024-12-03 23:40:48,457 - INFO - deleting file fcidump.Ti0_vdz.cdae3a0c-d613-4375-ab65-7088244b54ef.
+2024-12-03 23:40:48,464 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 23:40:48,469 - INFO - this script has been running for 13.65 hours.
+2024-12-03 23:40:48,469 - INFO - supporting data file UUID: 83c3df6f-5621-477f-8fad-7bddcb60c363.
+2024-12-03 23:40:48,469 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Ti0_vdz.83c3df6f-5621-477f-8fad-7bddcb60c363.chk.
+2024-12-03 23:40:48,469 - INFO - assuming Ti0_vdz.83c3df6f-5621-477f-8fad-7bddcb60c363.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 23:40:48,469 - INFO - task UUID: 0c023ffe-8453-4f5f-b29e-7863589fb191...
+2024-12-03 23:40:48,471 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:40:48,471 - INFO - number of orbitals:  88
+2024-12-03 23:40:48,471 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 23:40:48,471 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 23:40:48,471 - INFO - moving on ...
+2024-12-03 23:40:48,471 - INFO - parsing ../problem_instances/problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json
+2024-12-03 23:40:48,471 - INFO - problem_instance UUID: 3301a356-21a9-472b-8021-f02f4d2c9eec
+2024-12-03 23:40:48,471 - INFO - problem_instance short name: li2_0
+2024-12-03 23:40:48,471 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 23:40:48,471 - INFO - task UUID: e7d3b8bd-ff6c-44f6-8a9e-b9b75396cee0...
+2024-12-03 23:40:48,472 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:40:48,473 - INFO - attempting to process the Hamiltonian...
+2024-12-03 23:40:48,473 - INFO - number of supporting files: 2
+2024-12-03 23:40:48,473 - INFO - supporting data file UUID: 243670ee-2d2e-4d90-abc1-16938a04a80b.
+2024-12-03 23:40:48,473 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz.
+2024-12-03 23:40:48,473 - INFO - assuming fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz is an FCIDUMP file.
+2024-12-03 23:40:48,480 - INFO - number of entries in Hamiltonian_features.csv:  129
+2024-12-03 23:40:48,481 - INFO - instance_data_object_uuid 243670ee-2d2e-4d90-abc1-16938a04a80b is already in the feature database.  Skipping it!
+2024-12-03 23:40:48,481 - INFO - supporting data file UUID: 948cb44e-e229-4be7-ba48-8ee73e042a6a.
+2024-12-03 23:40:48,481 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk.
+2024-12-03 23:40:48,481 - INFO - assuming li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 23:40:48,481 - INFO - task UUID: aaa24a30-ade6-44a6-b6aa-51bf54c31eef...
+2024-12-03 23:40:48,482 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:40:48,482 - INFO - number of orbitals:  110
+2024-12-03 23:40:48,482 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 23:40:48,482 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 23:40:48,482 - INFO - moving on ...
+2024-12-03 23:40:48,482 - INFO - task UUID: 410cd417-988a-4f7f-99ad-93dda7eacdcb...
+2024-12-03 23:40:48,483 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:40:48,484 - INFO - number of orbitals:  60
+2024-12-03 23:40:48,484 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 23:40:48,484 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 23:40:48,484 - INFO - moving on ...
+2024-12-03 23:40:48,484 - INFO - parsing ../problem_instances/problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json
+2024-12-03 23:40:48,484 - INFO - problem_instance UUID: 68f1a091-8652-4095-ba31-56f0e02e27d3
+2024-12-03 23:40:48,484 - INFO - problem_instance short name: si_o_0
+2024-12-03 23:40:48,484 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 23:40:48,484 - INFO - task UUID: 88a6b9fd-e159-4059-9ee5-ba718fd624dc...
+2024-12-03 23:40:48,485 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:40:48,485 - INFO - attempting to process the Hamiltonian...
+2024-12-03 23:40:48,485 - INFO - number of supporting files: 2
+2024-12-03 23:40:48,485 - INFO - supporting data file UUID: ab244b36-ab52-4cce-b50a-2b04d8c548e7.
+2024-12-03 23:40:48,485 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz.
+2024-12-03 23:40:48,485 - INFO - assuming fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz is an FCIDUMP file.
+2024-12-03 23:40:48,494 - INFO - number of entries in Hamiltonian_features.csv:  129
+2024-12-03 23:40:48,494 - INFO - instance_data_object_uuid ab244b36-ab52-4cce-b50a-2b04d8c548e7 is already in the feature database.  Skipping it!
+2024-12-03 23:40:48,494 - INFO - supporting data file UUID: c2098b79-b369-4b4b-be59-d4e3953debbd.
+2024-12-03 23:40:48,494 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk.
+2024-12-03 23:40:48,494 - INFO - assuming si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 23:40:48,494 - INFO - task UUID: cca08104-f5f6-407f-9c62-faadc8f29bec...
+2024-12-03 23:40:48,495 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:40:48,495 - INFO - number of orbitals:  114
+2024-12-03 23:40:48,496 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 23:40:48,496 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 23:40:48,496 - INFO - moving on ...
+2024-12-03 23:40:48,496 - INFO - task UUID: 8aa559b0-3aae-4850-a2d7-14e037ce26c0...
+2024-12-03 23:40:48,497 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:40:48,497 - INFO - number of orbitals:  64
+2024-12-03 23:40:48,497 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 23:40:48,497 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 23:40:48,497 - INFO - moving on ...
+2024-12-03 23:40:48,497 - INFO - parsing ../problem_instances/problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json
+2024-12-03 23:40:48,497 - INFO - problem_instance UUID: d5c7ab73-dfc1-499e-9027-601476004107
+2024-12-03 23:40:48,497 - INFO - problem_instance short name: Cu_1
+2024-12-03 23:40:48,497 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 23:40:48,497 - INFO - task UUID: 5f5fee92-5821-4d38-a54a-d204660f205f...
+2024-12-03 23:40:48,498 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:40:48,498 - INFO - attempting to process the Hamiltonian...
+2024-12-03 23:40:48,498 - INFO - number of supporting files: 2
+2024-12-03 23:40:48,498 - INFO - supporting data file UUID: 6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.
+2024-12-03 23:40:48,499 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu1_vdz.6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.gz.
+2024-12-03 23:40:48,499 - INFO - assuming fcidump.Cu1_vdz.6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.gz is an FCIDUMP file.
+2024-12-03 23:40:48,506 - INFO - number of entries in Hamiltonian_features.csv:  129
+2024-12-03 23:40:48,506 - INFO - did NOT find instance_data_object_uuid 6facf2d4-6cb3-49b6-8b66-3bd21c1461ec in database.
+2024-12-03 23:40:48,506 - INFO - Processing instance_data_object_uuid 6facf2d4-6cb3-49b6-8b66-3bd21c1461ec ...
+2024-12-03 23:40:48,506 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu1_vdz.6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.gz...
+2024-12-03 23:40:48,555 - INFO - Connected (version 2.0, client 0)
+2024-12-03 23:40:49,046 - INFO - Authentication (publickey) successful!
+2024-12-03 23:40:49,060 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 23:40:49,634 - INFO - [chan 0] sftp session closed.
+2024-12-03 23:40:49,634 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 23:40:49,635 - INFO - decompressing file fcidump.Cu1_vdz.6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.gz...
+2024-12-03 23:40:49,958 - INFO - this script has been running for 13.65 hours.
+2024-12-03 23:40:49,958 - INFO - ===============================================
+2024-12-03 23:40:49,959 - INFO - calculating Hamiltonian features...
+2024-12-03 23:40:49,959 - INFO - reading data from fcidump.Cu1_vdz.6facf2d4-6cb3-49b6-8b66-3bd21c1461ec
+2024-12-03 23:40:52,685 - INFO - finished reading FCIDUMP data.
+2024-12-03 23:40:52,685 - INFO - data['NORB']: 54
+2024-12-03 23:40:52,685 - INFO - len(data['H1']): 54
+2024-12-03 23:40:52,685 - INFO - ao2mo.restore...
+2024-12-03 23:40:52,709 - INFO - done.
+2024-12-03 23:40:52,709 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 23:40:52,710 - INFO - done.
+2024-12-03 23:40:52,710 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-03 23:57:54,472 - INFO - done.
+2024-12-03 23:57:54,472 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-03 23:59:22,987 - INFO - done.
+2024-12-03 23:59:22,988 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-03 23:59:32,801 - INFO - done.
+2024-12-03 23:59:32,802 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-03 23:59:34,487 - INFO - done.
+2024-12-03 23:59:34,487 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-03 23:59:34,487 - INFO - done.
+2024-12-03 23:59:34,487 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-03 23:59:34,487 - INFO - done.
+2024-12-03 23:59:35,280 - INFO - Hamiltonian features calculation run time (seconds): 1125.321046
+2024-12-03 23:59:35,280 - INFO - wrote df_eigs to file: df_eigs.6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.bin
+2024-12-03 23:59:35,280 - INFO - deleting file fcidump.Cu1_vdz.6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.
+2024-12-03 23:59:35,286 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-03 23:59:35,292 - INFO - this script has been running for 13.96 hours.
+2024-12-03 23:59:35,292 - INFO - supporting data file UUID: 36737c9f-2f69-4963-91a1-daf7a2a3fcfd.
+2024-12-03 23:59:35,292 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cu1_vdz.36737c9f-2f69-4963-91a1-daf7a2a3fcfd.chk.
+2024-12-03 23:59:35,292 - INFO - assuming Cu1_vdz.36737c9f-2f69-4963-91a1-daf7a2a3fcfd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 23:59:35,292 - INFO - task UUID: 1c7f5399-8982-4daf-81a5-7cef4e4588cc...
+2024-12-03 23:59:35,293 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:59:35,294 - INFO - number of orbitals:  88
+2024-12-03 23:59:35,294 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 23:59:35,294 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 23:59:35,294 - INFO - moving on ...
+2024-12-03 23:59:35,294 - INFO - parsing ../problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json
+2024-12-03 23:59:35,294 - INFO - problem_instance UUID: 379781b8-5732-492e-9fca-6fad3fc3692a
+2024-12-03 23:59:35,294 - INFO - problem_instance short name: c_h3_cl_0
+2024-12-03 23:59:35,294 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 23:59:35,294 - INFO - task UUID: 0667179a-19eb-44b9-a544-dae8793fdc3f...
+2024-12-03 23:59:35,295 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:59:35,295 - INFO - attempting to process the Hamiltonian...
+2024-12-03 23:59:35,295 - INFO - number of supporting files: 2
+2024-12-03 23:59:35,295 - INFO - supporting data file UUID: 80298b55-8915-462f-8f20-e4332c94ed41.
+2024-12-03 23:59:35,295 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h3_cl_cc-pVDZ.80298b55-8915-462f-8f20-e4332c94ed41.gz.
+2024-12-03 23:59:35,296 - INFO - assuming fcidump.c_h3_cl_cc-pVDZ.80298b55-8915-462f-8f20-e4332c94ed41.gz is an FCIDUMP file.
+2024-12-03 23:59:35,303 - INFO - number of entries in Hamiltonian_features.csv:  130
+2024-12-03 23:59:35,304 - INFO - instance_data_object_uuid 80298b55-8915-462f-8f20-e4332c94ed41 is already in the feature database.  Skipping it!
+2024-12-03 23:59:35,304 - INFO - supporting data file UUID: a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.
+2024-12-03 23:59:35,304 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h3_cl_cc-pVDZ.a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.chk.
+2024-12-03 23:59:35,304 - INFO - assuming c_h3_cl_cc-pVDZ.a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 23:59:35,304 - INFO - task UUID: ae315bef-f3c6-4c84-93c5-0d8ab510ece3...
+2024-12-03 23:59:35,305 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:59:35,305 - INFO - number of orbitals:  106
+2024-12-03 23:59:35,305 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 23:59:35,305 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 23:59:35,305 - INFO - moving on ...
+2024-12-03 23:59:35,305 - INFO - parsing ../problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json
+2024-12-03 23:59:35,306 - INFO - problem_instance UUID: edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76
+2024-12-03 23:59:35,306 - INFO - problem_instance short name: na2_0
+2024-12-03 23:59:35,306 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 23:59:35,306 - INFO - task UUID: 4fb7e994-8e7a-4acd-86d4-bb52db824cfc...
+2024-12-03 23:59:35,307 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:59:35,307 - INFO - attempting to process the Hamiltonian...
+2024-12-03 23:59:35,307 - INFO - number of supporting files: 2
+2024-12-03 23:59:35,307 - INFO - supporting data file UUID: 4ceb8edc-937e-4cb6-9e42-51b6760b2557.
+2024-12-03 23:59:35,307 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz.
+2024-12-03 23:59:35,307 - INFO - assuming fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz is an FCIDUMP file.
+2024-12-03 23:59:35,315 - INFO - number of entries in Hamiltonian_features.csv:  130
+2024-12-03 23:59:35,316 - INFO - instance_data_object_uuid 4ceb8edc-937e-4cb6-9e42-51b6760b2557 is already in the feature database.  Skipping it!
+2024-12-03 23:59:35,316 - INFO - supporting data file UUID: 2014a3d7-1779-4d85-810f-ab908557987f.
+2024-12-03 23:59:35,316 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk.
+2024-12-03 23:59:35,316 - INFO - assuming na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 23:59:35,316 - INFO - task UUID: f96de7fe-5c88-4083-8c48-72bc094cccfd...
+2024-12-03 23:59:35,317 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:59:35,318 - INFO - number of orbitals:  118
+2024-12-03 23:59:35,318 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 23:59:35,318 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 23:59:35,318 - INFO - moving on ...
+2024-12-03 23:59:35,318 - INFO - task UUID: 620e9ff4-07bf-4767-9237-d39aa659b8e5...
+2024-12-03 23:59:35,319 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:59:35,319 - INFO - number of orbitals:  68
+2024-12-03 23:59:35,319 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 23:59:35,319 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 23:59:35,319 - INFO - moving on ...
+2024-12-03 23:59:35,319 - INFO - parsing ../problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-03 23:59:35,320 - INFO - problem_instance UUID: 7437abf0-1394-47ce-9218-d181f1732112
+2024-12-03 23:59:35,320 - INFO - problem_instance short name: ScO_0
+2024-12-03 23:59:35,320 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 23:59:35,320 - INFO - task UUID: 9fa4fc3a-b0b9-4eaa-99ee-0469ae5a511d...
+2024-12-03 23:59:35,321 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:59:35,321 - INFO - number of orbitals:  76
+2024-12-03 23:59:35,321 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 23:59:35,321 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 23:59:35,321 - INFO - moving on ...
+2024-12-03 23:59:35,321 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
+2024-12-03 23:59:35,321 - INFO - problem_instance UUID: 7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13
+2024-12-03 23:59:35,321 - INFO - problem_instance short name: planted_solution_0005
+2024-12-03 23:59:35,321 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 23:59:35,321 - INFO - task UUID: a41a284c-7baa-438e-9323-532091c7a78f...
+2024-12-03 23:59:35,323 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:59:35,323 - INFO - attempting to process the Hamiltonian...
+2024-12-03 23:59:35,323 - INFO - number of supporting files: 1
+2024-12-03 23:59:35,323 - INFO - supporting data file UUID: 0ddeaaab-a6ef-436b-8189-290afa6408ea.
+2024-12-03 23:59:35,323 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz.
+2024-12-03 23:59:35,323 - INFO - assuming fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz is an FCIDUMP file.
+2024-12-03 23:59:35,331 - INFO - number of entries in Hamiltonian_features.csv:  130
+2024-12-03 23:59:35,331 - INFO - instance_data_object_uuid 0ddeaaab-a6ef-436b-8189-290afa6408ea is already in the feature database.  Skipping it!
+2024-12-03 23:59:35,331 - INFO - parsing ../problem_instances/problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json
+2024-12-03 23:59:35,331 - INFO - problem_instance UUID: e48e7467-1fcd-478b-a599-f4ce881c57b9
+2024-12-03 23:59:35,331 - INFO - problem_instance short name: li_f_0
+2024-12-03 23:59:35,332 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 23:59:35,332 - INFO - task UUID: 80043b93-039c-4d5a-abcb-84b8f25f7abb...
+2024-12-03 23:59:35,333 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:59:35,333 - INFO - attempting to process the Hamiltonian...
+2024-12-03 23:59:35,333 - INFO - number of supporting files: 2
+2024-12-03 23:59:35,333 - INFO - supporting data file UUID: 19cf5a4d-e90f-4ab1-a062-b20089724a63.
+2024-12-03 23:59:35,333 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz.
+2024-12-03 23:59:35,333 - INFO - assuming fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz is an FCIDUMP file.
+2024-12-03 23:59:35,341 - INFO - number of entries in Hamiltonian_features.csv:  130
+2024-12-03 23:59:35,341 - INFO - instance_data_object_uuid 19cf5a4d-e90f-4ab1-a062-b20089724a63 is already in the feature database.  Skipping it!
+2024-12-03 23:59:35,341 - INFO - supporting data file UUID: e04452b6-2617-4dd7-a493-1d3e5e02639a.
+2024-12-03 23:59:35,341 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk.
+2024-12-03 23:59:35,342 - INFO - assuming li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 23:59:35,342 - INFO - task UUID: 0485949f-722c-49ee-a748-eec54801f021...
+2024-12-03 23:59:35,343 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:59:35,343 - INFO - number of orbitals:  110
+2024-12-03 23:59:35,343 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 23:59:35,343 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 23:59:35,343 - INFO - moving on ...
+2024-12-03 23:59:35,343 - INFO - task UUID: b80345ff-5df9-4fb3-86ab-0a25188b296d...
+2024-12-03 23:59:35,344 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:59:35,345 - INFO - number of orbitals:  60
+2024-12-03 23:59:35,345 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 23:59:35,345 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 23:59:35,345 - INFO - moving on ...
+2024-12-03 23:59:35,345 - INFO - parsing ../problem_instances/problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json
+2024-12-03 23:59:35,345 - INFO - problem_instance UUID: 2140edd4-8eb3-4270-b753-278334998e3d
+2024-12-03 23:59:35,345 - INFO - problem_instance short name: CrO_0
+2024-12-03 23:59:35,345 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-03 23:59:35,345 - INFO - task UUID: e0101b06-dfd6-4caa-8580-a9815b225204...
+2024-12-03 23:59:35,346 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:59:35,346 - INFO - number of orbitals:  76
+2024-12-03 23:59:35,346 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 23:59:35,346 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 23:59:35,346 - INFO - moving on ...
+2024-12-03 23:59:35,346 - INFO - parsing ../problem_instances/problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json
+2024-12-03 23:59:35,347 - INFO - problem_instance UUID: 1d0b8322-24b3-407a-8246-07444bb020be
+2024-12-03 23:59:35,347 - INFO - problem_instance short name: s_o2_0
+2024-12-03 23:59:35,347 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 23:59:35,347 - INFO - task UUID: c7cd47fa-1bbd-4859-a0c8-3fd5c287c6db...
+2024-12-03 23:59:35,348 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:59:35,348 - INFO - attempting to process the Hamiltonian...
+2024-12-03 23:59:35,348 - INFO - number of supporting files: 2
+2024-12-03 23:59:35,348 - INFO - supporting data file UUID: 42f8e26e-4707-41e4-8b0a-c099a8a4145c.
+2024-12-03 23:59:35,348 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.s_o2_cc-pVDZ.42f8e26e-4707-41e4-8b0a-c099a8a4145c.gz.
+2024-12-03 23:59:35,348 - INFO - assuming fcidump.s_o2_cc-pVDZ.42f8e26e-4707-41e4-8b0a-c099a8a4145c.gz is an FCIDUMP file.
+2024-12-03 23:59:35,356 - INFO - number of entries in Hamiltonian_features.csv:  130
+2024-12-03 23:59:35,356 - INFO - instance_data_object_uuid 42f8e26e-4707-41e4-8b0a-c099a8a4145c is already in the feature database.  Skipping it!
+2024-12-03 23:59:35,356 - INFO - supporting data file UUID: 8fff4715-cce7-4f70-8fda-582dc3ce714f.
+2024-12-03 23:59:35,356 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/s_o2_cc-pVDZ.8fff4715-cce7-4f70-8fda-582dc3ce714f.chk.
+2024-12-03 23:59:35,356 - INFO - assuming s_o2_cc-pVDZ.8fff4715-cce7-4f70-8fda-582dc3ce714f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 23:59:35,357 - INFO - task UUID: 84243fc5-4284-4393-bb1d-b73bf600eb26...
+2024-12-03 23:59:35,358 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:59:35,358 - INFO - number of orbitals:  94
+2024-12-03 23:59:35,358 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 23:59:35,358 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 23:59:35,358 - INFO - moving on ...
+2024-12-03 23:59:35,358 - INFO - parsing ../problem_instances/problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json
+2024-12-03 23:59:35,358 - INFO - problem_instance UUID: 6d355019-13aa-41fc-a530-31d5f968ba22
+2024-12-03 23:59:35,358 - INFO - problem_instance short name: li_h_0
+2024-12-03 23:59:35,358 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-03 23:59:35,358 - INFO - task UUID: 92917287-d937-410c-bb70-c1f34224fab7...
+2024-12-03 23:59:35,359 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:59:35,359 - INFO - attempting to process the Hamiltonian...
+2024-12-03 23:59:35,359 - INFO - number of supporting files: 2
+2024-12-03 23:59:35,359 - INFO - supporting data file UUID: 9c6f0876-5690-4391-a98c-0347d111257e.
+2024-12-03 23:59:35,359 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz.
+2024-12-03 23:59:35,360 - INFO - assuming fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz is an FCIDUMP file.
+2024-12-03 23:59:35,367 - INFO - number of entries in Hamiltonian_features.csv:  130
+2024-12-03 23:59:35,367 - INFO - instance_data_object_uuid 9c6f0876-5690-4391-a98c-0347d111257e is already in the feature database.  Skipping it!
+2024-12-03 23:59:35,367 - INFO - supporting data file UUID: 0be93350-ebd5-4fd0-bbbe-029a7cc7681b.
+2024-12-03 23:59:35,367 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk.
+2024-12-03 23:59:35,367 - INFO - assuming li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 23:59:35,367 - INFO - task UUID: 13b4bdcc-1cef-419a-92b1-156febff71d4...
+2024-12-03 23:59:35,369 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:59:35,369 - INFO - number of orbitals:  85
+2024-12-03 23:59:35,369 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 23:59:35,369 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 23:59:35,369 - INFO - moving on ...
+2024-12-03 23:59:35,369 - INFO - task UUID: d15db194-aa2d-4de9-8f86-fcffeb82f38b...
+2024-12-03 23:59:35,370 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:59:35,370 - INFO - attempting to process the Hamiltonian...
+2024-12-03 23:59:35,370 - INFO - number of supporting files: 2
+2024-12-03 23:59:35,370 - INFO - supporting data file UUID: 02d12f52-ff42-4adf-99b9-acada93cb96b.
+2024-12-03 23:59:35,370 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.gz.
+2024-12-03 23:59:35,370 - INFO - assuming fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.gz is an FCIDUMP file.
+2024-12-03 23:59:35,378 - INFO - number of entries in Hamiltonian_features.csv:  130
+2024-12-03 23:59:35,379 - INFO - instance_data_object_uuid 02d12f52-ff42-4adf-99b9-acada93cb96b is already in the feature database.  Skipping it!
+2024-12-03 23:59:35,379 - INFO - supporting data file UUID: 17337d1b-d2a5-4121-bf4a-d7236edd5c05.
+2024-12-03 23:59:35,379 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVTZ.17337d1b-d2a5-4121-bf4a-d7236edd5c05.chk.
+2024-12-03 23:59:35,379 - INFO - assuming li_h_cc-pVTZ.17337d1b-d2a5-4121-bf4a-d7236edd5c05.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 23:59:35,379 - INFO - parsing ../problem_instances/problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json
+2024-12-03 23:59:35,379 - INFO - problem_instance UUID: 5524b5e5-adba-4322-9808-69e75e4335b2
+2024-12-03 23:59:35,379 - INFO - problem_instance short name: h3_c_o_h_0
+2024-12-03 23:59:35,379 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 23:59:35,379 - INFO - task UUID: fc3586af-0290-4a4a-81e1-422a1d331a09...
+2024-12-03 23:59:35,380 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:59:35,380 - INFO - attempting to process the Hamiltonian...
+2024-12-03 23:59:35,381 - INFO - number of supporting files: 2
+2024-12-03 23:59:35,381 - INFO - supporting data file UUID: 26a32758-4c43-4add-a12e-7273b2ddfd0e.
+2024-12-03 23:59:35,381 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h3_c_o_h_cc-pVDZ.26a32758-4c43-4add-a12e-7273b2ddfd0e.gz.
+2024-12-03 23:59:35,381 - INFO - assuming fcidump.h3_c_o_h_cc-pVDZ.26a32758-4c43-4add-a12e-7273b2ddfd0e.gz is an FCIDUMP file.
+2024-12-03 23:59:35,388 - INFO - number of entries in Hamiltonian_features.csv:  130
+2024-12-03 23:59:35,388 - INFO - instance_data_object_uuid 26a32758-4c43-4add-a12e-7273b2ddfd0e is already in the feature database.  Skipping it!
+2024-12-03 23:59:35,388 - INFO - supporting data file UUID: fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.
+2024-12-03 23:59:35,388 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h3_c_o_h_cc-pVDZ.fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.chk.
+2024-12-03 23:59:35,388 - INFO - assuming h3_c_o_h_cc-pVDZ.fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-03 23:59:35,388 - INFO - task UUID: 7ecc9a42-2b18-4179-81ec-583598fa579b...
+2024-12-03 23:59:35,389 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:59:35,390 - INFO - number of orbitals:  116
+2024-12-03 23:59:35,390 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-03 23:59:35,390 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-03 23:59:35,390 - INFO - moving on ...
+2024-12-03 23:59:35,390 - INFO - parsing ../problem_instances/problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json
+2024-12-03 23:59:35,390 - INFO - problem_instance UUID: 18e1973e-d6cf-48d6-9ca4-c1af21ff7c98
+2024-12-03 23:59:35,390 - INFO - problem_instance short name: V_1
+2024-12-03 23:59:35,390 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-03 23:59:35,390 - INFO - task UUID: 6d0f8edd-507f-43d5-9960-9ad49532ee42...
+2024-12-03 23:59:35,391 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-03 23:59:35,391 - INFO - attempting to process the Hamiltonian...
+2024-12-03 23:59:35,391 - INFO - number of supporting files: 2
+2024-12-03 23:59:35,391 - INFO - supporting data file UUID: cf7aa422-2b82-4d7c-a031-8923e1fc8a41.
+2024-12-03 23:59:35,391 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V1_vdz.cf7aa422-2b82-4d7c-a031-8923e1fc8a41.gz.
+2024-12-03 23:59:35,391 - INFO - assuming fcidump.V1_vdz.cf7aa422-2b82-4d7c-a031-8923e1fc8a41.gz is an FCIDUMP file.
+2024-12-03 23:59:35,399 - INFO - number of entries in Hamiltonian_features.csv:  130
+2024-12-03 23:59:35,399 - INFO - did NOT find instance_data_object_uuid cf7aa422-2b82-4d7c-a031-8923e1fc8a41 in database.
+2024-12-03 23:59:35,399 - INFO - Processing instance_data_object_uuid cf7aa422-2b82-4d7c-a031-8923e1fc8a41 ...
+2024-12-03 23:59:35,399 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V1_vdz.cf7aa422-2b82-4d7c-a031-8923e1fc8a41.gz...
+2024-12-03 23:59:35,442 - INFO - Connected (version 2.0, client 0)
+2024-12-03 23:59:35,958 - INFO - Authentication (publickey) successful!
+2024-12-03 23:59:35,975 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-03 23:59:36,693 - INFO - [chan 0] sftp session closed.
+2024-12-03 23:59:36,693 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-03 23:59:36,693 - INFO - decompressing file fcidump.V1_vdz.cf7aa422-2b82-4d7c-a031-8923e1fc8a41.gz...
+2024-12-03 23:59:36,984 - INFO - this script has been running for 13.96 hours.
+2024-12-03 23:59:36,984 - INFO - ===============================================
+2024-12-03 23:59:36,984 - INFO - calculating Hamiltonian features...
+2024-12-03 23:59:36,984 - INFO - reading data from fcidump.V1_vdz.cf7aa422-2b82-4d7c-a031-8923e1fc8a41
+2024-12-03 23:59:39,428 - INFO - finished reading FCIDUMP data.
+2024-12-03 23:59:39,429 - INFO - data['NORB']: 54
+2024-12-03 23:59:39,429 - INFO - len(data['H1']): 54
+2024-12-03 23:59:39,429 - INFO - ao2mo.restore...
+2024-12-03 23:59:39,453 - INFO - done.
+2024-12-03 23:59:39,453 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-03 23:59:39,453 - INFO - done.
+2024-12-03 23:59:39,453 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-04 00:16:43,523 - INFO - done.
+2024-12-04 00:16:43,523 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-04 00:18:09,876 - INFO - done.
+2024-12-04 00:18:09,877 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-04 00:18:19,265 - INFO - done.
+2024-12-04 00:18:19,266 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-04 00:18:20,942 - INFO - done.
+2024-12-04 00:18:20,943 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-04 00:18:20,943 - INFO - done.
+2024-12-04 00:18:20,943 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-04 00:18:20,943 - INFO - done.
+2024-12-04 00:18:21,684 - INFO - Hamiltonian features calculation run time (seconds): 1124.699978
+2024-12-04 00:18:21,684 - INFO - wrote df_eigs to file: df_eigs.cf7aa422-2b82-4d7c-a031-8923e1fc8a41.bin
+2024-12-04 00:18:21,684 - INFO - deleting file fcidump.V1_vdz.cf7aa422-2b82-4d7c-a031-8923e1fc8a41.
+2024-12-04 00:18:21,690 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-04 00:18:21,695 - INFO - this script has been running for 14.27 hours.
+2024-12-04 00:18:21,695 - INFO - supporting data file UUID: 722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.
+2024-12-04 00:18:21,695 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/V1_vdz.722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.chk.
+2024-12-04 00:18:21,695 - INFO - assuming V1_vdz.722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 00:18:21,696 - INFO - task UUID: 106deaf8-422f-4e06-bf25-6191abd6eecf...
+2024-12-04 00:18:21,697 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 00:18:21,697 - INFO - number of orbitals:  88
+2024-12-04 00:18:21,697 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 00:18:21,697 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 00:18:21,697 - INFO - moving on ...
+2024-12-04 00:18:21,697 - INFO - parsing ../problem_instances/problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json
+2024-12-04 00:18:21,698 - INFO - problem_instance UUID: 11c8be98-d9c9-40ea-8d88-ea8c555028f6
+2024-12-04 00:18:21,698 - INFO - problem_instance short name: Mn_1
+2024-12-04 00:18:21,698 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 00:18:21,698 - INFO - task UUID: 9d82f7d4-165d-4499-8add-361a770d1d44...
+2024-12-04 00:18:21,699 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 00:18:21,699 - INFO - attempting to process the Hamiltonian...
+2024-12-04 00:18:21,699 - INFO - number of supporting files: 2
+2024-12-04 00:18:21,699 - INFO - supporting data file UUID: 51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.
+2024-12-04 00:18:21,699 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn1_vdz.51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.gz.
+2024-12-04 00:18:21,699 - INFO - assuming fcidump.Mn1_vdz.51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.gz is an FCIDUMP file.
+2024-12-04 00:18:21,707 - INFO - number of entries in Hamiltonian_features.csv:  131
+2024-12-04 00:18:21,707 - INFO - did NOT find instance_data_object_uuid 51fac1c9-e29a-4033-b3d3-9cc37f64b4d4 in database.
+2024-12-04 00:18:21,708 - INFO - Processing instance_data_object_uuid 51fac1c9-e29a-4033-b3d3-9cc37f64b4d4 ...
+2024-12-04 00:18:21,708 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn1_vdz.51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.gz...
+2024-12-04 00:18:21,750 - INFO - Connected (version 2.0, client 0)
+2024-12-04 00:18:22,263 - INFO - Authentication (publickey) successful!
+2024-12-04 00:18:22,277 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-04 00:18:23,005 - INFO - [chan 0] sftp session closed.
+2024-12-04 00:18:23,005 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-04 00:18:23,005 - INFO - decompressing file fcidump.Mn1_vdz.51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.gz...
+2024-12-04 00:18:23,327 - INFO - this script has been running for 14.27 hours.
+2024-12-04 00:18:23,327 - INFO - ===============================================
+2024-12-04 00:18:23,327 - INFO - calculating Hamiltonian features...
+2024-12-04 00:18:23,327 - INFO - reading data from fcidump.Mn1_vdz.51fac1c9-e29a-4033-b3d3-9cc37f64b4d4
+2024-12-04 00:18:25,883 - INFO - finished reading FCIDUMP data.
+2024-12-04 00:18:25,883 - INFO - data['NORB']: 54
+2024-12-04 00:18:25,883 - INFO - len(data['H1']): 54
+2024-12-04 00:18:25,883 - INFO - ao2mo.restore...
+2024-12-04 00:18:25,910 - INFO - done.
+2024-12-04 00:18:25,910 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-04 00:18:25,910 - INFO - done.
+2024-12-04 00:18:25,910 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-04 00:36:59,198 - INFO - done.
+2024-12-04 00:36:59,198 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-04 00:38:37,127 - INFO - done.
+2024-12-04 00:38:37,127 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-04 00:38:47,443 - INFO - done.
+2024-12-04 00:38:47,444 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-04 00:38:49,554 - INFO - done.
+2024-12-04 00:38:49,554 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-04 00:38:49,555 - INFO - done.
+2024-12-04 00:38:49,555 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-04 00:38:49,555 - INFO - done.
+2024-12-04 00:38:50,519 - INFO - Hamiltonian features calculation run time (seconds): 1227.191765
+2024-12-04 00:38:50,520 - INFO - wrote df_eigs to file: df_eigs.51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.bin
+2024-12-04 00:38:50,520 - INFO - deleting file fcidump.Mn1_vdz.51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.
+2024-12-04 00:38:50,526 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-04 00:38:50,532 - INFO - this script has been running for 14.61 hours.
+2024-12-04 00:38:50,532 - INFO - supporting data file UUID: d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.
+2024-12-04 00:38:50,532 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Mn1_vdz.d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.chk.
+2024-12-04 00:38:50,532 - INFO - assuming Mn1_vdz.d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 00:38:50,532 - INFO - task UUID: 29eecba9-3d4d-4672-8b19-475f53b2f1be...
+2024-12-04 00:38:50,534 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 00:38:50,534 - INFO - number of orbitals:  88
+2024-12-04 00:38:50,534 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 00:38:50,534 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 00:38:50,534 - INFO - moving on ...
+2024-12-04 00:38:50,534 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
+2024-12-04 00:38:50,535 - INFO - problem_instance UUID: 3d3b9e8a-7842-4ca1-bd82-eddb9804972d
+2024-12-04 00:38:50,535 - INFO - problem_instance short name: planted_solution_0001
+2024-12-04 00:38:50,535 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 00:38:50,535 - INFO - task UUID: be3812d3-5975-4736-8a23-96d64e50e66a...
+2024-12-04 00:38:50,536 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 00:38:50,537 - INFO - attempting to process the Hamiltonian...
+2024-12-04 00:38:50,537 - INFO - number of supporting files: 1
+2024-12-04 00:38:50,537 - INFO - supporting data file UUID: 3add17d8-cb86-4ae5-8474-96d272269d80.
+2024-12-04 00:38:50,537 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz.
+2024-12-04 00:38:50,537 - INFO - assuming fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz is an FCIDUMP file.
+2024-12-04 00:38:50,546 - INFO - number of entries in Hamiltonian_features.csv:  132
+2024-12-04 00:38:50,546 - INFO - instance_data_object_uuid 3add17d8-cb86-4ae5-8474-96d272269d80 is already in the feature database.  Skipping it!
+2024-12-04 00:38:50,546 - INFO - parsing ../problem_instances/problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json
+2024-12-04 00:38:50,546 - INFO - problem_instance UUID: 33c9a058-7a67-454c-856c-2519ba55b44d
+2024-12-04 00:38:50,546 - INFO - problem_instance short name: Fe_1
+2024-12-04 00:38:50,546 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 00:38:50,546 - INFO - task UUID: a7e26b10-bd6b-457c-978e-9050f6529007...
+2024-12-04 00:38:50,548 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 00:38:50,548 - INFO - attempting to process the Hamiltonian...
+2024-12-04 00:38:50,548 - INFO - number of supporting files: 2
+2024-12-04 00:38:50,548 - INFO - supporting data file UUID: b57e3b82-2511-4c00-a850-f6aeba98b0b2.
+2024-12-04 00:38:50,548 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe1_vdz.b57e3b82-2511-4c00-a850-f6aeba98b0b2.gz.
+2024-12-04 00:38:50,548 - INFO - assuming fcidump.Fe1_vdz.b57e3b82-2511-4c00-a850-f6aeba98b0b2.gz is an FCIDUMP file.
+2024-12-04 00:38:50,556 - INFO - number of entries in Hamiltonian_features.csv:  132
+2024-12-04 00:38:50,557 - INFO - did NOT find instance_data_object_uuid b57e3b82-2511-4c00-a850-f6aeba98b0b2 in database.
+2024-12-04 00:38:50,557 - INFO - Processing instance_data_object_uuid b57e3b82-2511-4c00-a850-f6aeba98b0b2 ...
+2024-12-04 00:38:50,557 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe1_vdz.b57e3b82-2511-4c00-a850-f6aeba98b0b2.gz...
+2024-12-04 00:38:50,602 - INFO - Connected (version 2.0, client 0)
+2024-12-04 00:38:51,132 - INFO - Authentication (publickey) successful!
+2024-12-04 00:38:51,147 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-04 00:38:51,906 - INFO - [chan 0] sftp session closed.
+2024-12-04 00:38:51,907 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-04 00:38:51,907 - INFO - decompressing file fcidump.Fe1_vdz.b57e3b82-2511-4c00-a850-f6aeba98b0b2.gz...
+2024-12-04 00:38:52,279 - INFO - this script has been running for 14.61 hours.
+2024-12-04 00:38:52,279 - INFO - ===============================================
+2024-12-04 00:38:52,279 - INFO - calculating Hamiltonian features...
+2024-12-04 00:38:52,279 - INFO - reading data from fcidump.Fe1_vdz.b57e3b82-2511-4c00-a850-f6aeba98b0b2
+2024-12-04 00:38:54,943 - INFO - finished reading FCIDUMP data.
+2024-12-04 00:38:54,944 - INFO - data['NORB']: 54
+2024-12-04 00:38:54,944 - INFO - len(data['H1']): 54
+2024-12-04 00:38:54,944 - INFO - ao2mo.restore...
+2024-12-04 00:38:54,972 - INFO - done.
+2024-12-04 00:38:54,972 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-04 00:38:54,972 - INFO - done.
+2024-12-04 00:38:54,972 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-04 00:55:58,194 - INFO - done.
+2024-12-04 00:55:58,194 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-04 00:56:42,613 - INFO - done.
+2024-12-04 00:56:42,613 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-04 00:56:47,249 - INFO - done.
+2024-12-04 00:56:47,249 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-04 00:56:49,053 - INFO - done.
+2024-12-04 00:56:49,053 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-04 00:56:49,053 - INFO - done.
+2024-12-04 00:56:49,053 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-04 00:56:49,053 - INFO - done.
+2024-12-04 00:56:49,496 - INFO - Hamiltonian features calculation run time (seconds): 1077.217071
+2024-12-04 00:56:49,496 - INFO - wrote df_eigs to file: df_eigs.b57e3b82-2511-4c00-a850-f6aeba98b0b2.bin
+2024-12-04 00:56:49,496 - INFO - deleting file fcidump.Fe1_vdz.b57e3b82-2511-4c00-a850-f6aeba98b0b2.
+2024-12-04 00:56:49,503 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-04 00:56:49,508 - INFO - this script has been running for 14.91 hours.
+2024-12-04 00:56:49,508 - INFO - supporting data file UUID: eaab709a-c628-4295-85d0-412071d1d7cc.
+2024-12-04 00:56:49,508 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Fe1_vdz.eaab709a-c628-4295-85d0-412071d1d7cc.chk.
+2024-12-04 00:56:49,508 - INFO - assuming Fe1_vdz.eaab709a-c628-4295-85d0-412071d1d7cc.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 00:56:49,509 - INFO - task UUID: 6ab8d16c-b8f3-4780-b278-dad81646ca8c...
+2024-12-04 00:56:49,510 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 00:56:49,510 - INFO - number of orbitals:  88
+2024-12-04 00:56:49,510 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 00:56:49,510 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 00:56:49,510 - INFO - moving on ...
+2024-12-04 00:56:49,510 - INFO - parsing ../problem_instances/problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json
+2024-12-04 00:56:49,510 - INFO - problem_instance UUID: f1a6b508-75e8-4afb-9c81-fc61af11b523
+2024-12-04 00:56:49,510 - INFO - problem_instance short name: n2_h4_0
+2024-12-04 00:56:49,510 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 00:56:49,511 - INFO - task UUID: 828c931b-4d5a-486e-ba26-abb293c1ccef...
+2024-12-04 00:56:49,512 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 00:56:49,512 - INFO - attempting to process the Hamiltonian...
+2024-12-04 00:56:49,512 - INFO - number of supporting files: 2
+2024-12-04 00:56:49,512 - INFO - supporting data file UUID: aba33661-3ce8-4f28-824f-e98244906d94.
+2024-12-04 00:56:49,512 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_h4_cc-pVDZ.aba33661-3ce8-4f28-824f-e98244906d94.gz.
+2024-12-04 00:56:49,512 - INFO - assuming fcidump.n2_h4_cc-pVDZ.aba33661-3ce8-4f28-824f-e98244906d94.gz is an FCIDUMP file.
+2024-12-04 00:56:49,520 - INFO - number of entries in Hamiltonian_features.csv:  133
+2024-12-04 00:56:49,521 - INFO - instance_data_object_uuid aba33661-3ce8-4f28-824f-e98244906d94 is already in the feature database.  Skipping it!
+2024-12-04 00:56:49,521 - INFO - supporting data file UUID: 93193d14-3f99-4495-bcf8-e60f9d863904.
+2024-12-04 00:56:49,521 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_h4_cc-pVDZ.93193d14-3f99-4495-bcf8-e60f9d863904.chk.
+2024-12-04 00:56:49,521 - INFO - assuming n2_h4_cc-pVDZ.93193d14-3f99-4495-bcf8-e60f9d863904.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 00:56:49,521 - INFO - parsing ../problem_instances/problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
+2024-12-04 00:56:49,521 - INFO - problem_instance UUID: 8a3787cc-d3d0-42a8-d9a9-7de2aed45208
+2024-12-04 00:56:49,522 - INFO - problem_instance short name: mo_n2_pincer
+2024-12-04 00:56:49,522 - INFO - contains 16 associated tasks (Hamiltonians).
+2024-12-04 00:56:49,522 - INFO - task UUID: aaae8d93-cb88-41ee-8f11-c70cc9b0d7fb...
+2024-12-04 00:56:49,522 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 00:56:49,522 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 00:56:49,522 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 00:56:49,523 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 00:56:49,524 - INFO - attempting to process the Hamiltonian...
+2024-12-04 00:56:49,524 - INFO - number of supporting files: 1
+2024-12-04 00:56:49,524 - INFO - supporting data file UUID: 4476d0ff-9618-4774-9619-e3f223249cea.
+2024-12-04 00:56:49,524 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.16_ts_1over4a_noncan_0.2_new.4476d0ff-9618-4774-9619-e3f223249cea.gz.
+2024-12-04 00:56:49,524 - INFO - assuming fcidump.16_ts_1over4a_noncan_0.2_new.4476d0ff-9618-4774-9619-e3f223249cea.gz is an FCIDUMP file.
+2024-12-04 00:56:49,532 - INFO - number of entries in Hamiltonian_features.csv:  133
+2024-12-04 00:56:49,533 - INFO - did NOT find instance_data_object_uuid 4476d0ff-9618-4774-9619-e3f223249cea in database.
+2024-12-04 00:56:49,533 - INFO - Processing instance_data_object_uuid 4476d0ff-9618-4774-9619-e3f223249cea ...
+2024-12-04 00:56:49,533 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.16_ts_1over4a_noncan_0.2_new.4476d0ff-9618-4774-9619-e3f223249cea.gz...
+2024-12-04 00:56:49,579 - INFO - Connected (version 2.0, client 0)
+2024-12-04 00:56:50,105 - INFO - Authentication (publickey) successful!
+2024-12-04 00:56:50,129 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-04 00:56:51,012 - INFO - [chan 0] sftp session closed.
+2024-12-04 00:56:51,012 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-04 00:56:51,012 - INFO - decompressing file fcidump.16_ts_1over4a_noncan_0.2_new.4476d0ff-9618-4774-9619-e3f223249cea.gz...
+2024-12-04 00:56:51,356 - INFO - this script has been running for 14.91 hours.
+2024-12-04 00:56:51,356 - INFO - ===============================================
+2024-12-04 00:56:51,356 - INFO - calculating Hamiltonian features...
+2024-12-04 00:56:51,356 - INFO - reading data from fcidump.16_ts_1over4a_noncan_0.2_new.4476d0ff-9618-4774-9619-e3f223249cea
+2024-12-04 00:56:54,556 - INFO - finished reading FCIDUMP data.
+2024-12-04 00:56:54,558 - INFO - data['NORB']: 55
+2024-12-04 00:56:54,558 - INFO - len(data['H1']): 55
+2024-12-04 00:56:54,558 - INFO - ao2mo.restore...
+2024-12-04 00:56:54,585 - INFO - done.
+2024-12-04 00:56:54,585 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-04 00:56:54,585 - INFO - done.
+2024-12-04 00:56:54,585 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-04 01:36:54,061 - INFO - done.
+2024-12-04 01:36:54,061 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-04 01:40:10,455 - INFO - done.
+2024-12-04 01:40:10,455 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-04 01:40:33,240 - INFO - done.
+2024-12-04 01:40:33,240 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-04 01:40:35,365 - INFO - done.
+2024-12-04 01:40:35,365 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-04 01:40:35,365 - INFO - done.
+2024-12-04 01:40:35,365 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-04 01:40:35,365 - INFO - done.
+2024-12-04 01:40:37,132 - INFO - Hamiltonian features calculation run time (seconds): 2625.775803
+2024-12-04 01:40:37,132 - INFO - wrote df_eigs to file: df_eigs.4476d0ff-9618-4774-9619-e3f223249cea.bin
+2024-12-04 01:40:37,132 - INFO - deleting file fcidump.16_ts_1over4a_noncan_0.2_new.4476d0ff-9618-4774-9619-e3f223249cea.
+2024-12-04 01:40:37,139 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-04 01:40:37,146 - INFO - this script has been running for 15.64 hours.
+2024-12-04 01:40:37,146 - INFO - task UUID: 5547bb48-fac6-4426-91ad-c4853ce421aa...
+2024-12-04 01:40:37,146 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 01:40:37,147 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 01:40:37,147 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 01:40:37,148 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 01:40:37,149 - INFO - number of orbitals:  70
+2024-12-04 01:40:37,149 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 01:40:37,149 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 01:40:37,149 - INFO - moving on ...
+2024-12-04 01:40:37,149 - INFO - task UUID: db75bf65-181b-40c2-b978-26453437c2b0...
+2024-12-04 01:40:37,149 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 01:40:37,149 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 01:40:37,149 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 01:40:37,150 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 01:40:37,151 - INFO - attempting to process the Hamiltonian...
+2024-12-04 01:40:37,151 - INFO - number of supporting files: 1
+2024-12-04 01:40:37,151 - INFO - supporting data file UUID: f6516937-6182-4dae-a39c-f94c0d72bf70.
+2024-12-04 01:40:37,151 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.18_I_noncan_0.2_new.f6516937-6182-4dae-a39c-f94c0d72bf70.gz.
+2024-12-04 01:40:37,151 - INFO - assuming fcidump.18_I_noncan_0.2_new.f6516937-6182-4dae-a39c-f94c0d72bf70.gz is an FCIDUMP file.
+2024-12-04 01:40:37,160 - INFO - number of entries in Hamiltonian_features.csv:  134
+2024-12-04 01:40:37,160 - INFO - did NOT find instance_data_object_uuid f6516937-6182-4dae-a39c-f94c0d72bf70 in database.
+2024-12-04 01:40:37,160 - INFO - Processing instance_data_object_uuid f6516937-6182-4dae-a39c-f94c0d72bf70 ...
+2024-12-04 01:40:37,160 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.18_I_noncan_0.2_new.f6516937-6182-4dae-a39c-f94c0d72bf70.gz...
+2024-12-04 01:40:37,203 - INFO - Connected (version 2.0, client 0)
+2024-12-04 01:40:37,737 - INFO - Authentication (publickey) successful!
+2024-12-04 01:40:37,756 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-04 01:40:38,578 - INFO - [chan 0] sftp session closed.
+2024-12-04 01:40:38,578 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-04 01:40:38,578 - INFO - decompressing file fcidump.18_I_noncan_0.2_new.f6516937-6182-4dae-a39c-f94c0d72bf70.gz...
+2024-12-04 01:40:38,910 - INFO - this script has been running for 15.64 hours.
+2024-12-04 01:40:38,910 - INFO - ===============================================
+2024-12-04 01:40:38,910 - INFO - calculating Hamiltonian features...
+2024-12-04 01:40:38,910 - INFO - reading data from fcidump.18_I_noncan_0.2_new.f6516937-6182-4dae-a39c-f94c0d72bf70
+2024-12-04 01:40:41,752 - INFO - finished reading FCIDUMP data.
+2024-12-04 01:40:41,752 - INFO - data['NORB']: 55
+2024-12-04 01:40:41,752 - INFO - len(data['H1']): 55
+2024-12-04 01:40:41,752 - INFO - ao2mo.restore...
+2024-12-04 01:40:41,778 - INFO - done.
+2024-12-04 01:40:41,778 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-04 01:40:41,778 - INFO - done.
+2024-12-04 01:40:41,778 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-04 02:16:47,573 - INFO - done.
+2024-12-04 02:16:47,573 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-04 02:20:00,200 - INFO - done.
+2024-12-04 02:20:00,201 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-04 02:20:22,445 - INFO - done.
+2024-12-04 02:20:22,445 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-04 02:20:24,295 - INFO - done.
+2024-12-04 02:20:24,296 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-04 02:20:24,296 - INFO - done.
+2024-12-04 02:20:24,296 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-04 02:20:24,296 - INFO - done.
+2024-12-04 02:20:25,914 - INFO - Hamiltonian features calculation run time (seconds): 2387.003533
+2024-12-04 02:20:25,914 - INFO - wrote df_eigs to file: df_eigs.f6516937-6182-4dae-a39c-f94c0d72bf70.bin
+2024-12-04 02:20:25,914 - INFO - deleting file fcidump.18_I_noncan_0.2_new.f6516937-6182-4dae-a39c-f94c0d72bf70.
+2024-12-04 02:20:25,921 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-04 02:20:25,928 - INFO - this script has been running for 16.31 hours.
+2024-12-04 02:20:25,928 - INFO - task UUID: ab482d50-9a85-48d9-aa17-83dcbb38614b...
+2024-12-04 02:20:25,928 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 02:20:25,928 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 02:20:25,928 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 02:20:25,930 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 02:20:25,930 - INFO - number of orbitals:  69
+2024-12-04 02:20:25,930 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 02:20:25,930 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 02:20:25,930 - INFO - moving on ...
+2024-12-04 02:20:25,930 - INFO - task UUID: b628f4be-582f-4f23-96eb-c8b9e0005e4a...
+2024-12-04 02:20:25,930 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 02:20:25,931 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 02:20:25,931 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 02:20:25,932 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 02:20:25,932 - INFO - attempting to process the Hamiltonian...
+2024-12-04 02:20:25,932 - INFO - number of supporting files: 1
+2024-12-04 02:20:25,933 - INFO - supporting data file UUID: 3527a125-6e74-4df9-a9ac-ebba7d8b84ff.
+2024-12-04 02:20:25,933 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz.
+2024-12-04 02:20:25,933 - INFO - assuming fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz is an FCIDUMP file.
+2024-12-04 02:20:25,941 - INFO - number of entries in Hamiltonian_features.csv:  135
+2024-12-04 02:20:25,941 - INFO - instance_data_object_uuid 3527a125-6e74-4df9-a9ac-ebba7d8b84ff is already in the feature database.  Skipping it!
+2024-12-04 02:20:25,941 - INFO - task UUID: c436c481-00d1-49ec-8d0e-0a5e83a8df19...
+2024-12-04 02:20:25,942 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 02:20:25,942 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 02:20:25,942 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 02:20:25,943 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 02:20:25,944 - INFO - attempting to process the Hamiltonian...
+2024-12-04 02:20:25,944 - INFO - number of supporting files: 1
+2024-12-04 02:20:25,944 - INFO - supporting data file UUID: 7fc6d81a-8e1c-436f-ade2-93aed1dfee42.
+2024-12-04 02:20:25,944 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz.
+2024-12-04 02:20:25,944 - INFO - assuming fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz is an FCIDUMP file.
+2024-12-04 02:20:25,952 - INFO - number of entries in Hamiltonian_features.csv:  135
+2024-12-04 02:20:25,953 - INFO - instance_data_object_uuid 7fc6d81a-8e1c-436f-ade2-93aed1dfee42 is already in the feature database.  Skipping it!
+2024-12-04 02:20:25,953 - INFO - task UUID: 349e9cbe-d675-411f-b6b8-be846c27902c...
+2024-12-04 02:20:25,953 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 02:20:25,953 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 02:20:25,953 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 02:20:25,954 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 02:20:25,955 - INFO - attempting to process the Hamiltonian...
+2024-12-04 02:20:25,955 - INFO - number of supporting files: 1
+2024-12-04 02:20:25,955 - INFO - supporting data file UUID: 2e1dab84-5b1a-4521-8d36-78117ab88bbd.
+2024-12-04 02:20:25,955 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.22_pc-_noncan_0.2_new.2e1dab84-5b1a-4521-8d36-78117ab88bbd.gz.
+2024-12-04 02:20:25,955 - INFO - assuming fcidump.22_pc-_noncan_0.2_new.2e1dab84-5b1a-4521-8d36-78117ab88bbd.gz is an FCIDUMP file.
+2024-12-04 02:20:25,964 - INFO - number of entries in Hamiltonian_features.csv:  135
+2024-12-04 02:20:25,964 - INFO - did NOT find instance_data_object_uuid 2e1dab84-5b1a-4521-8d36-78117ab88bbd in database.
+2024-12-04 02:20:25,964 - INFO - Processing instance_data_object_uuid 2e1dab84-5b1a-4521-8d36-78117ab88bbd ...
+2024-12-04 02:20:25,964 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.22_pc-_noncan_0.2_new.2e1dab84-5b1a-4521-8d36-78117ab88bbd.gz...
+2024-12-04 02:20:26,007 - INFO - Connected (version 2.0, client 0)
+2024-12-04 02:20:26,538 - INFO - Authentication (publickey) successful!
+2024-12-04 02:20:26,553 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-04 02:20:27,318 - INFO - [chan 0] sftp session closed.
+2024-12-04 02:20:27,318 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-04 02:20:27,318 - INFO - decompressing file fcidump.22_pc-_noncan_0.2_new.2e1dab84-5b1a-4521-8d36-78117ab88bbd.gz...
+2024-12-04 02:20:27,650 - INFO - this script has been running for 16.31 hours.
+2024-12-04 02:20:27,650 - INFO - ===============================================
+2024-12-04 02:20:27,650 - INFO - calculating Hamiltonian features...
+2024-12-04 02:20:27,650 - INFO - reading data from fcidump.22_pc-_noncan_0.2_new.2e1dab84-5b1a-4521-8d36-78117ab88bbd
+2024-12-04 02:20:30,227 - INFO - finished reading FCIDUMP data.
+2024-12-04 02:20:30,227 - INFO - data['NORB']: 55
+2024-12-04 02:20:30,227 - INFO - len(data['H1']): 55
+2024-12-04 02:20:30,227 - INFO - ao2mo.restore...
+2024-12-04 02:20:30,252 - INFO - done.
+2024-12-04 02:20:30,253 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-04 02:20:30,253 - INFO - done.
+2024-12-04 02:20:30,253 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-04 02:56:13,123 - INFO - done.
+2024-12-04 02:56:13,123 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-04 02:59:21,077 - INFO - done.
+2024-12-04 02:59:21,077 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-04 02:59:41,769 - INFO - done.
+2024-12-04 02:59:41,769 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-04 02:59:43,621 - INFO - done.
+2024-12-04 02:59:43,621 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-04 02:59:43,622 - INFO - done.
+2024-12-04 02:59:43,622 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-04 02:59:43,622 - INFO - done.
+2024-12-04 02:59:45,334 - INFO - Hamiltonian features calculation run time (seconds): 2357.683716
+2024-12-04 02:59:45,334 - INFO - wrote df_eigs to file: df_eigs.2e1dab84-5b1a-4521-8d36-78117ab88bbd.bin
+2024-12-04 02:59:45,334 - INFO - deleting file fcidump.22_pc-_noncan_0.2_new.2e1dab84-5b1a-4521-8d36-78117ab88bbd.
+2024-12-04 02:59:45,341 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-04 02:59:45,347 - INFO - this script has been running for 16.96 hours.
+2024-12-04 02:59:45,347 - INFO - task UUID: 3eccbccf-e84a-44b9-b775-cef772cd84f0...
+2024-12-04 02:59:45,347 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 02:59:45,348 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 02:59:45,348 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 02:59:45,349 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 02:59:45,349 - INFO - number of orbitals:  69
+2024-12-04 02:59:45,349 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 02:59:45,350 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 02:59:45,350 - INFO - moving on ...
+2024-12-04 02:59:45,350 - INFO - task UUID: 4c240146-6b8b-4fa5-88e4-41cbd39c8ac3...
+2024-12-04 02:59:45,350 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 02:59:45,350 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 02:59:45,350 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 02:59:45,351 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 02:59:45,351 - INFO - attempting to process the Hamiltonian...
+2024-12-04 02:59:45,351 - INFO - number of supporting files: 1
+2024-12-04 02:59:45,351 - INFO - supporting data file UUID: b96f67e6-fafe-4ccd-ac6f-67afb52f3835.
+2024-12-04 02:59:45,352 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz.
+2024-12-04 02:59:45,352 - INFO - assuming fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz is an FCIDUMP file.
+2024-12-04 02:59:45,360 - INFO - number of entries in Hamiltonian_features.csv:  136
+2024-12-04 02:59:45,360 - INFO - instance_data_object_uuid b96f67e6-fafe-4ccd-ac6f-67afb52f3835 is already in the feature database.  Skipping it!
+2024-12-04 02:59:45,360 - INFO - task UUID: c582e543-075c-4fa1-b189-5e7455286d82...
+2024-12-04 02:59:45,360 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 02:59:45,360 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 02:59:45,360 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 02:59:45,361 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 02:59:45,362 - INFO - attempting to process the Hamiltonian...
+2024-12-04 02:59:45,362 - INFO - number of supporting files: 1
+2024-12-04 02:59:45,362 - INFO - supporting data file UUID: 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.
+2024-12-04 02:59:45,362 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz.
+2024-12-04 02:59:45,362 - INFO - assuming fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz is an FCIDUMP file.
+2024-12-04 02:59:45,370 - INFO - number of entries in Hamiltonian_features.csv:  136
+2024-12-04 02:59:45,371 - INFO - instance_data_object_uuid 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4 is already in the feature database.  Skipping it!
+2024-12-04 02:59:45,371 - INFO - task UUID: 3fa3940d-8a68-44ae-9223-7346404651e6...
+2024-12-04 02:59:45,371 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 02:59:45,371 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 02:59:45,371 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 02:59:45,372 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 02:59:45,373 - INFO - attempting to process the Hamiltonian...
+2024-12-04 02:59:45,373 - INFO - number of supporting files: 1
+2024-12-04 02:59:45,373 - INFO - supporting data file UUID: bed1771c-394c-44e6-93e3-ca41732326d2.
+2024-12-04 02:59:45,373 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz.
+2024-12-04 02:59:45,373 - INFO - assuming fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz is an FCIDUMP file.
+2024-12-04 02:59:45,381 - INFO - number of entries in Hamiltonian_features.csv:  136
+2024-12-04 02:59:45,381 - INFO - instance_data_object_uuid bed1771c-394c-44e6-93e3-ca41732326d2 is already in the feature database.  Skipping it!
+2024-12-04 02:59:45,381 - INFO - task UUID: eadd62e9-ee3d-4193-94de-7735a529edce...
+2024-12-04 02:59:45,381 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 02:59:45,381 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 02:59:45,381 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 02:59:45,382 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 02:59:45,383 - INFO - attempting to process the Hamiltonian...
+2024-12-04 02:59:45,383 - INFO - number of supporting files: 1
+2024-12-04 02:59:45,383 - INFO - supporting data file UUID: 98016425-092d-41a4-b397-9b4b237c582a.
+2024-12-04 02:59:45,383 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz.
+2024-12-04 02:59:45,383 - INFO - assuming fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz is an FCIDUMP file.
+2024-12-04 02:59:45,391 - INFO - number of entries in Hamiltonian_features.csv:  136
+2024-12-04 02:59:45,391 - INFO - instance_data_object_uuid 98016425-092d-41a4-b397-9b4b237c582a is already in the feature database.  Skipping it!
+2024-12-04 02:59:45,391 - INFO - task UUID: b900c4a3-fe87-4df7-96b7-2767ccdc1d56...
+2024-12-04 02:59:45,391 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 02:59:45,391 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 02:59:45,391 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 02:59:45,392 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 02:59:45,393 - INFO - attempting to process the Hamiltonian...
+2024-12-04 02:59:45,393 - INFO - number of supporting files: 1
+2024-12-04 02:59:45,393 - INFO - supporting data file UUID: e03635b0-a537-4a58-9f3e-c7114715e47d.
+2024-12-04 02:59:45,393 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz.
+2024-12-04 02:59:45,393 - INFO - assuming fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz is an FCIDUMP file.
+2024-12-04 02:59:45,401 - INFO - number of entries in Hamiltonian_features.csv:  136
+2024-12-04 02:59:45,401 - INFO - instance_data_object_uuid e03635b0-a537-4a58-9f3e-c7114715e47d is already in the feature database.  Skipping it!
+2024-12-04 02:59:45,401 - INFO - task UUID: 7fc4c1d7-3469-40a3-9cd8-4354b6acf01d...
+2024-12-04 02:59:45,401 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 02:59:45,401 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 02:59:45,401 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 02:59:45,402 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 02:59:45,403 - INFO - attempting to process the Hamiltonian...
+2024-12-04 02:59:45,403 - INFO - number of supporting files: 1
+2024-12-04 02:59:45,403 - INFO - supporting data file UUID: f7797f63-30ab-40e0-8ca6-042c9aa932b4.
+2024-12-04 02:59:45,403 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz.
+2024-12-04 02:59:45,403 - INFO - assuming fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz is an FCIDUMP file.
+2024-12-04 02:59:45,411 - INFO - number of entries in Hamiltonian_features.csv:  136
+2024-12-04 02:59:45,411 - INFO - instance_data_object_uuid f7797f63-30ab-40e0-8ca6-042c9aa932b4 is already in the feature database.  Skipping it!
+2024-12-04 02:59:45,411 - INFO - task UUID: 09b81c3d-aee1-4bc3-98ce-a72da477b108...
+2024-12-04 02:59:45,411 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 02:59:45,411 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 02:59:45,411 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 02:59:45,412 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 02:59:45,413 - INFO - attempting to process the Hamiltonian...
+2024-12-04 02:59:45,413 - INFO - number of supporting files: 1
+2024-12-04 02:59:45,413 - INFO - supporting data file UUID: e701d53e-63fe-47f1-b727-39457c9207e6.
+2024-12-04 02:59:45,413 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz.
+2024-12-04 02:59:45,413 - INFO - assuming fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz is an FCIDUMP file.
+2024-12-04 02:59:45,421 - INFO - number of entries in Hamiltonian_features.csv:  136
+2024-12-04 02:59:45,421 - INFO - instance_data_object_uuid e701d53e-63fe-47f1-b727-39457c9207e6 is already in the feature database.  Skipping it!
+2024-12-04 02:59:45,421 - INFO - task UUID: 87d59f7c-e397-42dc-aa6e-00200d8697aa...
+2024-12-04 02:59:45,421 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 02:59:45,421 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 02:59:45,421 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 02:59:45,422 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 02:59:45,423 - INFO - attempting to process the Hamiltonian...
+2024-12-04 02:59:45,423 - INFO - number of supporting files: 1
+2024-12-04 02:59:45,423 - INFO - supporting data file UUID: 21abd0b3-b2cb-4a8a-812e-a8706542f429.
+2024-12-04 02:59:45,423 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz.
+2024-12-04 02:59:45,423 - INFO - assuming fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz is an FCIDUMP file.
+2024-12-04 02:59:45,431 - INFO - number of entries in Hamiltonian_features.csv:  136
+2024-12-04 02:59:45,432 - INFO - instance_data_object_uuid 21abd0b3-b2cb-4a8a-812e-a8706542f429 is already in the feature database.  Skipping it!
+2024-12-04 02:59:45,432 - INFO - parsing ../problem_instances/problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json
+2024-12-04 02:59:45,432 - INFO - problem_instance UUID: bcc86483-2a7e-4271-b6fc-238ef5e682f6
+2024-12-04 02:59:45,432 - INFO - problem_instance short name: VO_0
+2024-12-04 02:59:45,432 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 02:59:45,432 - INFO - task UUID: 63c089b2-1940-4301-89d6-93ecc98c07f1...
+2024-12-04 02:59:45,433 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 02:59:45,433 - INFO - number of orbitals:  76
+2024-12-04 02:59:45,433 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 02:59:45,433 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 02:59:45,433 - INFO - moving on ...
+2024-12-04 02:59:45,434 - INFO - parsing ../problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json
+2024-12-04 02:59:45,434 - INFO - problem_instance UUID: 3f141f05-532b-478d-b38a-2ae07baadc88
+2024-12-04 02:59:45,434 - INFO - problem_instance short name: na_cl_0
+2024-12-04 02:59:45,434 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 02:59:45,434 - INFO - task UUID: da831b60-89ce-4c01-96f9-c9f8a4512aab...
+2024-12-04 02:59:45,435 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 02:59:45,435 - INFO - attempting to process the Hamiltonian...
+2024-12-04 02:59:45,435 - INFO - number of supporting files: 2
+2024-12-04 02:59:45,435 - INFO - supporting data file UUID: cd31956d-bef5-4112-9959-510170644e72.
+2024-12-04 02:59:45,435 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz.
+2024-12-04 02:59:45,435 - INFO - assuming fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz is an FCIDUMP file.
+2024-12-04 02:59:45,443 - INFO - number of entries in Hamiltonian_features.csv:  136
+2024-12-04 02:59:45,443 - INFO - instance_data_object_uuid cd31956d-bef5-4112-9959-510170644e72 is already in the feature database.  Skipping it!
+2024-12-04 02:59:45,443 - INFO - supporting data file UUID: 54f78447-2f62-48c7-a584-037808c4e08c.
+2024-12-04 02:59:45,443 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk.
+2024-12-04 02:59:45,443 - INFO - assuming na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 02:59:45,443 - INFO - task UUID: a2f9649f-0f47-4a5d-a6a7-b0bebc848797...
+2024-12-04 02:59:45,444 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 02:59:45,444 - INFO - number of orbitals:  118
+2024-12-04 02:59:45,444 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 02:59:45,444 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 02:59:45,444 - INFO - moving on ...
+2024-12-04 02:59:45,444 - INFO - task UUID: 01ec60f7-d38a-4c33-a498-659a388e10ee...
+2024-12-04 02:59:45,445 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 02:59:45,445 - INFO - number of orbitals:  68
+2024-12-04 02:59:45,445 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 02:59:45,445 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 02:59:45,445 - INFO - moving on ...
+2024-12-04 02:59:45,445 - INFO - parsing ../problem_instances/problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json
+2024-12-04 02:59:45,446 - INFO - problem_instance UUID: 162f41da-af43-427c-a8bc-ae9fa97ace95
+2024-12-04 02:59:45,446 - INFO - problem_instance short name: O_0
+2024-12-04 02:59:45,446 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 02:59:45,446 - INFO - task UUID: 402d5237-16a3-4eb8-8bd4-5dcf2cb14c36...
+2024-12-04 02:59:45,447 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 02:59:45,447 - INFO - attempting to process the Hamiltonian...
+2024-12-04 02:59:45,447 - INFO - number of supporting files: 2
+2024-12-04 02:59:45,447 - INFO - supporting data file UUID: c3e26bde-f8e2-4e34-a833-9176dc6c5d58.
+2024-12-04 02:59:45,447 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz.
+2024-12-04 02:59:45,447 - INFO - assuming fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz is an FCIDUMP file.
+2024-12-04 02:59:45,454 - INFO - number of entries in Hamiltonian_features.csv:  136
+2024-12-04 02:59:45,455 - INFO - instance_data_object_uuid c3e26bde-f8e2-4e34-a833-9176dc6c5d58 is already in the feature database.  Skipping it!
+2024-12-04 02:59:45,455 - INFO - supporting data file UUID: ea4019d6-415e-4efd-8627-d973327ce19e.
+2024-12-04 02:59:45,455 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk.
+2024-12-04 02:59:45,455 - INFO - assuming O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 02:59:45,455 - INFO - task UUID: b4e88a1e-f05f-4ff7-bd91-b24a5073c6ca...
+2024-12-04 02:59:45,456 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 02:59:45,456 - INFO - number of orbitals:  79
+2024-12-04 02:59:45,456 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 02:59:45,456 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 02:59:45,456 - INFO - moving on ...
+2024-12-04 02:59:45,456 - INFO - task UUID: 85a3a8d6-f2c7-458c-bbc3-25fd76d9afc0...
+2024-12-04 02:59:45,457 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 02:59:45,457 - INFO - attempting to process the Hamiltonian...
+2024-12-04 02:59:45,457 - INFO - number of supporting files: 2
+2024-12-04 02:59:45,457 - INFO - supporting data file UUID: 1661aaae-621a-430d-990a-bcbbbe270dfb.
+2024-12-04 02:59:45,457 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.gz.
+2024-12-04 02:59:45,457 - INFO - assuming fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.gz is an FCIDUMP file.
+2024-12-04 02:59:45,465 - INFO - number of entries in Hamiltonian_features.csv:  136
+2024-12-04 02:59:45,465 - INFO - instance_data_object_uuid 1661aaae-621a-430d-990a-bcbbbe270dfb is already in the feature database.  Skipping it!
+2024-12-04 02:59:45,465 - INFO - supporting data file UUID: dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.
+2024-12-04 02:59:45,465 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vtz.dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.chk.
+2024-12-04 02:59:45,465 - INFO - assuming O0_vtz.dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 02:59:45,465 - INFO - parsing ../problem_instances/problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json
+2024-12-04 02:59:45,465 - INFO - problem_instance UUID: 208f2e50-2b56-4e72-815a-cba5cec1264c
+2024-12-04 02:59:45,465 - INFO - problem_instance short name: h2_s_0
+2024-12-04 02:59:45,465 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 02:59:45,465 - INFO - task UUID: f2f09d9f-8328-4d4a-ba91-089f9e56bf0d...
+2024-12-04 02:59:45,466 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 02:59:45,466 - INFO - attempting to process the Hamiltonian...
+2024-12-04 02:59:45,467 - INFO - number of supporting files: 2
+2024-12-04 02:59:45,467 - INFO - supporting data file UUID: 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.
+2024-12-04 02:59:45,467 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz.
+2024-12-04 02:59:45,467 - INFO - assuming fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz is an FCIDUMP file.
+2024-12-04 02:59:45,474 - INFO - number of entries in Hamiltonian_features.csv:  136
+2024-12-04 02:59:45,475 - INFO - instance_data_object_uuid 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9 is already in the feature database.  Skipping it!
+2024-12-04 02:59:45,475 - INFO - supporting data file UUID: b28fc567-776a-49e9-b537-f885125f2e41.
+2024-12-04 02:59:45,475 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk.
+2024-12-04 02:59:45,475 - INFO - assuming h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 02:59:45,475 - INFO - task UUID: 3d5186f9-82b3-4de0-9bc1-242d7bdb678a...
+2024-12-04 02:59:45,476 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 02:59:45,476 - INFO - number of orbitals:  119
+2024-12-04 02:59:45,476 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 02:59:45,476 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 02:59:45,476 - INFO - moving on ...
+2024-12-04 02:59:45,476 - INFO - task UUID: ec0baf59-05f5-49df-b5e5-8f887d822a10...
+2024-12-04 02:59:45,477 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 02:59:45,477 - INFO - number of orbitals:  62
+2024-12-04 02:59:45,477 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 02:59:45,478 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 02:59:45,478 - INFO - moving on ...
+2024-12-04 02:59:45,478 - INFO - parsing ../problem_instances/problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json
+2024-12-04 02:59:45,478 - INFO - problem_instance UUID: 02a8c4e9-9d15-4742-b4cc-7f47f69da0e5
+2024-12-04 02:59:45,478 - INFO - problem_instance short name: Cr_1
+2024-12-04 02:59:45,478 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 02:59:45,478 - INFO - task UUID: b24b71b9-971a-4aca-9fc0-7198d16ca9ed...
+2024-12-04 02:59:45,479 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 02:59:45,479 - INFO - attempting to process the Hamiltonian...
+2024-12-04 02:59:45,479 - INFO - number of supporting files: 2
+2024-12-04 02:59:45,479 - INFO - supporting data file UUID: 69a1826c-1bee-4855-8f5f-5df29035bfca.
+2024-12-04 02:59:45,479 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr1_vdz.69a1826c-1bee-4855-8f5f-5df29035bfca.gz.
+2024-12-04 02:59:45,479 - INFO - assuming fcidump.Cr1_vdz.69a1826c-1bee-4855-8f5f-5df29035bfca.gz is an FCIDUMP file.
+2024-12-04 02:59:45,488 - INFO - number of entries in Hamiltonian_features.csv:  136
+2024-12-04 02:59:45,488 - INFO - did NOT find instance_data_object_uuid 69a1826c-1bee-4855-8f5f-5df29035bfca in database.
+2024-12-04 02:59:45,488 - INFO - Processing instance_data_object_uuid 69a1826c-1bee-4855-8f5f-5df29035bfca ...
+2024-12-04 02:59:45,488 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr1_vdz.69a1826c-1bee-4855-8f5f-5df29035bfca.gz...
+2024-12-04 02:59:45,539 - INFO - Connected (version 2.0, client 0)
+2024-12-04 02:59:46,207 - INFO - Authentication (publickey) successful!
+2024-12-04 02:59:46,236 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-04 02:59:46,621 - INFO - [chan 0] sftp session closed.
+2024-12-04 02:59:46,622 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-04 02:59:46,622 - INFO - decompressing file fcidump.Cr1_vdz.69a1826c-1bee-4855-8f5f-5df29035bfca.gz...
+2024-12-04 02:59:46,788 - INFO - this script has been running for 16.96 hours.
+2024-12-04 02:59:46,788 - INFO - ===============================================
+2024-12-04 02:59:46,788 - INFO - calculating Hamiltonian features...
+2024-12-04 02:59:46,788 - INFO - reading data from fcidump.Cr1_vdz.69a1826c-1bee-4855-8f5f-5df29035bfca
+2024-12-04 02:59:48,161 - INFO - finished reading FCIDUMP data.
+2024-12-04 02:59:48,162 - INFO - data['NORB']: 54
+2024-12-04 02:59:48,162 - INFO - len(data['H1']): 54
+2024-12-04 02:59:48,162 - INFO - ao2mo.restore...
+2024-12-04 02:59:48,186 - INFO - done.
+2024-12-04 02:59:48,186 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-04 02:59:48,187 - INFO - done.
+2024-12-04 02:59:48,187 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-04 03:08:19,869 - INFO - done.
+2024-12-04 03:08:19,869 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-04 03:08:40,932 - INFO - done.
+2024-12-04 03:08:40,932 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-04 03:08:43,036 - INFO - done.
+2024-12-04 03:08:43,036 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-04 03:08:44,673 - INFO - done.
+2024-12-04 03:08:44,673 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-04 03:08:44,673 - INFO - done.
+2024-12-04 03:08:44,673 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-04 03:08:44,673 - INFO - done.
+2024-12-04 03:08:44,930 - INFO - Hamiltonian features calculation run time (seconds): 538.141344
+2024-12-04 03:08:44,930 - INFO - wrote df_eigs to file: df_eigs.69a1826c-1bee-4855-8f5f-5df29035bfca.bin
+2024-12-04 03:08:44,930 - INFO - deleting file fcidump.Cr1_vdz.69a1826c-1bee-4855-8f5f-5df29035bfca.
+2024-12-04 03:08:44,933 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-04 03:08:44,938 - INFO - this script has been running for 17.11 hours.
+2024-12-04 03:08:44,938 - INFO - supporting data file UUID: 4ead3f70-392f-45e8-aa0d-f5e364d389d7.
+2024-12-04 03:08:44,939 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cr1_vdz.4ead3f70-392f-45e8-aa0d-f5e364d389d7.chk.
+2024-12-04 03:08:44,939 - INFO - assuming Cr1_vdz.4ead3f70-392f-45e8-aa0d-f5e364d389d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 03:08:44,939 - INFO - task UUID: e604a906-55fa-4b3f-bf17-c24a30312b84...
+2024-12-04 03:08:44,940 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:08:44,940 - INFO - number of orbitals:  135
+2024-12-04 03:08:44,940 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 03:08:44,940 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 03:08:44,940 - INFO - moving on ...
+2024-12-04 03:08:44,940 - INFO - task UUID: f4b120e9-acd0-4c7c-89e2-cc082f52f5cf...
+2024-12-04 03:08:44,941 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:08:44,942 - INFO - number of orbitals:  88
+2024-12-04 03:08:44,942 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 03:08:44,942 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 03:08:44,942 - INFO - moving on ...
+2024-12-04 03:08:44,942 - INFO - parsing ../problem_instances/problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json
+2024-12-04 03:08:44,942 - INFO - problem_instance UUID: e0f6ed02-6502-454b-bf2c-e7994e0510f4
+2024-12-04 03:08:44,942 - INFO - problem_instance short name: c_h4_0
+2024-12-04 03:08:44,942 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 03:08:44,942 - INFO - task UUID: 443371ce-c80d-450d-b281-ac1c4d5ecc4d...
+2024-12-04 03:08:44,943 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:08:44,943 - INFO - attempting to process the Hamiltonian...
+2024-12-04 03:08:44,943 - INFO - number of supporting files: 2
+2024-12-04 03:08:44,943 - INFO - supporting data file UUID: a7321b5d-4730-4ace-9ff8-734ec07f3fef.
+2024-12-04 03:08:44,943 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz.
+2024-12-04 03:08:44,943 - INFO - assuming fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz is an FCIDUMP file.
+2024-12-04 03:08:44,952 - INFO - number of entries in Hamiltonian_features.csv:  137
+2024-12-04 03:08:44,952 - INFO - instance_data_object_uuid a7321b5d-4730-4ace-9ff8-734ec07f3fef is already in the feature database.  Skipping it!
+2024-12-04 03:08:44,952 - INFO - supporting data file UUID: 02b1e2b3-66f7-4004-9f27-94d407ab51e1.
+2024-12-04 03:08:44,952 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk.
+2024-12-04 03:08:44,952 - INFO - assuming c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 03:08:44,952 - INFO - task UUID: f936469c-1d1e-4295-a006-84a778c1714c...
+2024-12-04 03:08:44,953 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:08:44,954 - INFO - number of orbitals:  86
+2024-12-04 03:08:44,954 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 03:08:44,954 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 03:08:44,954 - INFO - moving on ...
+2024-12-04 03:08:44,954 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
+2024-12-04 03:08:44,954 - INFO - problem_instance UUID: 8db449b1-265b-4a66-b965-a2b4833a88d1
+2024-12-04 03:08:44,954 - INFO - problem_instance short name: planted_solution_0009
+2024-12-04 03:08:44,954 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 03:08:44,954 - INFO - task UUID: 8f373cb0-952d-48c6-a871-8a10e52e7c19...
+2024-12-04 03:08:44,955 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:08:44,955 - INFO - number of orbitals:  69
+2024-12-04 03:08:44,955 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 03:08:44,955 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 03:08:44,955 - INFO - moving on ...
+2024-12-04 03:08:44,955 - INFO - parsing ../problem_instances/problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json
+2024-12-04 03:08:44,956 - INFO - problem_instance UUID: 0b91f99e-8de5-415d-a78e-f80e45d621ca
+2024-12-04 03:08:44,956 - INFO - problem_instance short name: TiO_0
+2024-12-04 03:08:44,956 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 03:08:44,956 - INFO - task UUID: 84aa9e2d-18e6-4689-9274-28e89ef44080...
+2024-12-04 03:08:44,957 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:08:44,957 - INFO - number of orbitals:  76
+2024-12-04 03:08:44,957 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 03:08:44,957 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 03:08:44,957 - INFO - moving on ...
+2024-12-04 03:08:44,957 - INFO - parsing ../problem_instances/problem_instance.cr_dimer.8ed1a800-a4c6-4bff-a6de-cb220554c42f.json
+2024-12-04 03:08:44,957 - INFO - problem_instance UUID: 8ed1a800-a4c6-4bff-a6de-cb220554c42f
+2024-12-04 03:08:44,957 - INFO - problem_instance short name: cr_dimer
+2024-12-04 03:08:44,957 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-04 03:08:44,957 - INFO - task UUID: 9030e9c9-0323-413c-a98e-aba16b180ba7...
+2024-12-04 03:08:44,957 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 03:08:44,957 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 03:08:44,957 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 03:08:44,958 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:08:44,959 - INFO - attempting to process the Hamiltonian...
+2024-12-04 03:08:44,959 - INFO - number of supporting files: 1
+2024-12-04 03:08:44,959 - INFO - supporting data file UUID: 3092dd74-660d-4c7a-9d43-16d1436e084b.
+2024-12-04 03:08:44,959 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz.
+2024-12-04 03:08:44,959 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz is an FCIDUMP file.
+2024-12-04 03:08:44,967 - INFO - number of entries in Hamiltonian_features.csv:  137
+2024-12-04 03:08:44,968 - INFO - instance_data_object_uuid 3092dd74-660d-4c7a-9d43-16d1436e084b is already in the feature database.  Skipping it!
+2024-12-04 03:08:44,968 - INFO - task UUID: c7c653b0-4440-4a36-a66b-8b81a9a351c7...
+2024-12-04 03:08:44,968 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 03:08:44,968 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 03:08:44,968 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 03:08:44,969 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:08:44,970 - INFO - attempting to process the Hamiltonian...
+2024-12-04 03:08:44,970 - INFO - number of supporting files: 1
+2024-12-04 03:08:44,970 - INFO - supporting data file UUID: 96843098-e69d-4d1f-8a88-5b24826f7390.
+2024-12-04 03:08:44,970 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz.
+2024-12-04 03:08:44,970 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz is an FCIDUMP file.
+2024-12-04 03:08:44,979 - INFO - number of entries in Hamiltonian_features.csv:  137
+2024-12-04 03:08:44,979 - INFO - instance_data_object_uuid 96843098-e69d-4d1f-8a88-5b24826f7390 is already in the feature database.  Skipping it!
+2024-12-04 03:08:44,979 - INFO - task UUID: 82f35801-6276-4090-a9aa-b821d94708d4...
+2024-12-04 03:08:44,979 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 03:08:44,979 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 03:08:44,979 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 03:08:44,980 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:08:44,981 - INFO - number of orbitals:  68
+2024-12-04 03:08:44,981 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 03:08:44,981 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 03:08:44,981 - INFO - moving on ...
+2024-12-04 03:08:44,981 - INFO - task UUID: 362386c9-f0c2-483e-a64d-52208ab9bbc1...
+2024-12-04 03:08:44,981 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 03:08:44,981 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 03:08:44,981 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 03:08:44,982 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:08:44,983 - INFO - number of orbitals:  76
+2024-12-04 03:08:44,983 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 03:08:44,983 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 03:08:44,983 - INFO - moving on ...
+2024-12-04 03:08:44,983 - INFO - task UUID: 61ad4cfe-b057-4dd8-bd06-ed56347745c1...
+2024-12-04 03:08:44,983 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 03:08:44,983 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 03:08:44,983 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 03:08:44,984 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:08:44,985 - INFO - attempting to process the Hamiltonian...
+2024-12-04 03:08:44,985 - INFO - number of supporting files: 1
+2024-12-04 03:08:44,985 - INFO - supporting data file UUID: cdf017c4-7c30-4274-9567-f5e55a6ba857.
+2024-12-04 03:08:44,985 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz.
+2024-12-04 03:08:44,985 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz is an FCIDUMP file.
+2024-12-04 03:08:44,993 - INFO - number of entries in Hamiltonian_features.csv:  137
+2024-12-04 03:08:44,994 - INFO - instance_data_object_uuid cdf017c4-7c30-4274-9567-f5e55a6ba857 is already in the feature database.  Skipping it!
+2024-12-04 03:08:44,994 - INFO - task UUID: fc25a232-d249-4e1c-a9ec-360cab33f779...
+2024-12-04 03:08:44,994 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 03:08:44,994 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 03:08:44,994 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 03:08:44,995 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:08:44,996 - INFO - attempting to process the Hamiltonian...
+2024-12-04 03:08:44,996 - INFO - number of supporting files: 1
+2024-12-04 03:08:44,996 - INFO - supporting data file UUID: d9341cde-90e8-4d1e-beb2-4e40246d31ce.
+2024-12-04 03:08:44,996 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz.
+2024-12-04 03:08:44,996 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz is an FCIDUMP file.
+2024-12-04 03:08:45,004 - INFO - number of entries in Hamiltonian_features.csv:  137
+2024-12-04 03:08:45,005 - INFO - instance_data_object_uuid d9341cde-90e8-4d1e-beb2-4e40246d31ce is already in the feature database.  Skipping it!
+2024-12-04 03:08:45,005 - INFO - task UUID: b99ec02f-b46a-43fe-8a87-1b3286e072d8...
+2024-12-04 03:08:45,005 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 03:08:45,005 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 03:08:45,005 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 03:08:45,006 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:08:45,007 - INFO - number of orbitals:  68
+2024-12-04 03:08:45,007 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 03:08:45,007 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 03:08:45,007 - INFO - moving on ...
+2024-12-04 03:08:45,007 - INFO - task UUID: 8874bf11-f594-41df-b8a0-d2a7441904a1...
+2024-12-04 03:08:45,007 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 03:08:45,007 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 03:08:45,007 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 03:08:45,008 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:08:45,009 - INFO - number of orbitals:  76
+2024-12-04 03:08:45,009 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 03:08:45,009 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 03:08:45,009 - INFO - moving on ...
+2024-12-04 03:08:45,009 - INFO - task UUID: 202e6184-1e7d-4c02-a82a-f588b6abf809...
+2024-12-04 03:08:45,009 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 03:08:45,009 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 03:08:45,009 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 03:08:45,010 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:08:45,010 - INFO - attempting to process the Hamiltonian...
+2024-12-04 03:08:45,010 - INFO - number of supporting files: 1
+2024-12-04 03:08:45,011 - INFO - supporting data file UUID: 67acc90d-1a9e-49a7-98a1-8ca643dca272.
+2024-12-04 03:08:45,011 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz.
+2024-12-04 03:08:45,011 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz is an FCIDUMP file.
+2024-12-04 03:08:45,019 - INFO - number of entries in Hamiltonian_features.csv:  137
+2024-12-04 03:08:45,019 - INFO - instance_data_object_uuid 67acc90d-1a9e-49a7-98a1-8ca643dca272 is already in the feature database.  Skipping it!
+2024-12-04 03:08:45,019 - INFO - task UUID: 7c8f0a36-cda5-4b33-bb46-4e58a15b37a1...
+2024-12-04 03:08:45,019 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 03:08:45,019 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 03:08:45,019 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 03:08:45,020 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:08:45,021 - INFO - attempting to process the Hamiltonian...
+2024-12-04 03:08:45,021 - INFO - number of supporting files: 1
+2024-12-04 03:08:45,021 - INFO - supporting data file UUID: 01d526fb-276e-4369-85d4-66a553a1d02e.
+2024-12-04 03:08:45,021 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz.
+2024-12-04 03:08:45,021 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz is an FCIDUMP file.
+2024-12-04 03:08:45,029 - INFO - number of entries in Hamiltonian_features.csv:  137
+2024-12-04 03:08:45,030 - INFO - instance_data_object_uuid 01d526fb-276e-4369-85d4-66a553a1d02e is already in the feature database.  Skipping it!
+2024-12-04 03:08:45,030 - INFO - task UUID: cbab5937-5e2f-4f3f-819e-ede8b66d7238...
+2024-12-04 03:08:45,030 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 03:08:45,030 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 03:08:45,030 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 03:08:45,031 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:08:45,032 - INFO - number of orbitals:  68
+2024-12-04 03:08:45,032 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 03:08:45,032 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 03:08:45,032 - INFO - moving on ...
+2024-12-04 03:08:45,032 - INFO - task UUID: c28e09e1-5983-42f7-9ecb-b271438ebcc8...
+2024-12-04 03:08:45,032 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 03:08:45,032 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 03:08:45,032 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 03:08:45,033 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:08:45,034 - INFO - number of orbitals:  76
+2024-12-04 03:08:45,034 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 03:08:45,034 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 03:08:45,034 - INFO - moving on ...
+2024-12-04 03:08:45,034 - INFO - parsing ../problem_instances/problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json
+2024-12-04 03:08:45,034 - INFO - problem_instance UUID: e3e78b41-577d-4536-a63f-7e968eeb6493
+2024-12-04 03:08:45,034 - INFO - problem_instance short name: f2_0
+2024-12-04 03:08:45,034 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 03:08:45,034 - INFO - task UUID: 94fc2317-29af-43a1-aaec-dade9850ca27...
+2024-12-04 03:08:45,035 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:08:45,036 - INFO - attempting to process the Hamiltonian...
+2024-12-04 03:08:45,036 - INFO - number of supporting files: 2
+2024-12-04 03:08:45,036 - INFO - supporting data file UUID: ac269a87-2bc4-458e-8f4a-64f524c77044.
+2024-12-04 03:08:45,036 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz.
+2024-12-04 03:08:45,036 - INFO - assuming fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz is an FCIDUMP file.
+2024-12-04 03:08:45,044 - INFO - number of entries in Hamiltonian_features.csv:  137
+2024-12-04 03:08:45,044 - INFO - instance_data_object_uuid ac269a87-2bc4-458e-8f4a-64f524c77044 is already in the feature database.  Skipping it!
+2024-12-04 03:08:45,044 - INFO - supporting data file UUID: 6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.
+2024-12-04 03:08:45,044 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk.
+2024-12-04 03:08:45,045 - INFO - assuming f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 03:08:45,045 - INFO - task UUID: fa8e83f2-cec5-4609-9b77-d713608a6b53...
+2024-12-04 03:08:45,046 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:08:45,046 - INFO - number of orbitals:  110
+2024-12-04 03:08:45,046 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 03:08:45,046 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 03:08:45,046 - INFO - moving on ...
+2024-12-04 03:08:45,046 - INFO - task UUID: 3fb371ad-c738-40ae-b9ae-80e5bce8f2ac...
+2024-12-04 03:08:45,047 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:08:45,047 - INFO - attempting to process the Hamiltonian...
+2024-12-04 03:08:45,047 - INFO - number of supporting files: 2
+2024-12-04 03:08:45,047 - INFO - supporting data file UUID: 3c3967d4-17c1-4947-9465-b9223b01e694.
+2024-12-04 03:08:45,047 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVTZ.3c3967d4-17c1-4947-9465-b9223b01e694.gz.
+2024-12-04 03:08:45,048 - INFO - assuming fcidump.f2_cc-pVTZ.3c3967d4-17c1-4947-9465-b9223b01e694.gz is an FCIDUMP file.
+2024-12-04 03:08:45,056 - INFO - number of entries in Hamiltonian_features.csv:  137
+2024-12-04 03:08:45,056 - INFO - did NOT find instance_data_object_uuid 3c3967d4-17c1-4947-9465-b9223b01e694 in database.
+2024-12-04 03:08:45,056 - INFO - Processing instance_data_object_uuid 3c3967d4-17c1-4947-9465-b9223b01e694 ...
+2024-12-04 03:08:45,056 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVTZ.3c3967d4-17c1-4947-9465-b9223b01e694.gz...
+2024-12-04 03:08:45,103 - INFO - Connected (version 2.0, client 0)
+2024-12-04 03:08:45,619 - INFO - Authentication (publickey) successful!
+2024-12-04 03:08:45,635 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-04 03:08:47,031 - INFO - [chan 0] sftp session closed.
+2024-12-04 03:08:47,031 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-04 03:08:47,031 - INFO - decompressing file fcidump.f2_cc-pVTZ.3c3967d4-17c1-4947-9465-b9223b01e694.gz...
+2024-12-04 03:08:47,469 - INFO - this script has been running for 17.11 hours.
+2024-12-04 03:08:47,469 - INFO - ===============================================
+2024-12-04 03:08:47,469 - INFO - calculating Hamiltonian features...
+2024-12-04 03:08:47,469 - INFO - reading data from fcidump.f2_cc-pVTZ.3c3967d4-17c1-4947-9465-b9223b01e694
+2024-12-04 03:08:50,843 - INFO - finished reading FCIDUMP data.
+2024-12-04 03:08:50,843 - INFO - data['NORB']: 60
+2024-12-04 03:08:50,843 - INFO - len(data['H1']): 60
+2024-12-04 03:08:50,843 - INFO - ao2mo.restore...
+2024-12-04 03:08:50,880 - INFO - done.
+2024-12-04 03:08:50,881 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-04 03:08:50,881 - INFO - done.
+2024-12-04 03:08:50,881 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-04 03:29:36,859 - INFO - done.
+2024-12-04 03:29:36,859 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-04 03:30:37,992 - INFO - done.
+2024-12-04 03:30:37,992 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-04 03:30:44,529 - INFO - done.
+2024-12-04 03:30:44,530 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-04 03:30:47,307 - INFO - done.
+2024-12-04 03:30:47,307 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-04 03:30:47,307 - INFO - done.
+2024-12-04 03:30:47,308 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-04 03:30:47,308 - INFO - done.
+2024-12-04 03:30:47,945 - INFO - Hamiltonian features calculation run time (seconds): 1320.475286
+2024-12-04 03:30:47,945 - INFO - wrote df_eigs to file: df_eigs.3c3967d4-17c1-4947-9465-b9223b01e694.bin
+2024-12-04 03:30:47,945 - INFO - deleting file fcidump.f2_cc-pVTZ.3c3967d4-17c1-4947-9465-b9223b01e694.
+2024-12-04 03:30:47,953 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-04 03:30:47,959 - INFO - this script has been running for 17.48 hours.
+2024-12-04 03:30:47,959 - INFO - supporting data file UUID: 8627efa5-5412-4e91-9cd0-2a582c3c7c20.
+2024-12-04 03:30:47,959 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVTZ.8627efa5-5412-4e91-9cd0-2a582c3c7c20.chk.
+2024-12-04 03:30:47,959 - INFO - assuming f2_cc-pVTZ.8627efa5-5412-4e91-9cd0-2a582c3c7c20.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 03:30:47,959 - INFO - parsing ../problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json
+2024-12-04 03:30:47,959 - INFO - problem_instance UUID: 19cada59-64cc-466c-8809-782a4f574dcc
+2024-12-04 03:30:47,959 - INFO - problem_instance short name: be_0
+2024-12-04 03:30:47,959 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 03:30:47,959 - INFO - task UUID: 3fb92ecd-bcbc-43dd-9f29-aa56ea646b75...
+2024-12-04 03:30:47,960 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:30:47,961 - INFO - attempting to process the Hamiltonian...
+2024-12-04 03:30:47,961 - INFO - number of supporting files: 2
+2024-12-04 03:30:47,961 - INFO - supporting data file UUID: cc2b3628-dc13-4a95-8765-37211a995068.
+2024-12-04 03:30:47,961 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz.
+2024-12-04 03:30:47,961 - INFO - assuming fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz is an FCIDUMP file.
+2024-12-04 03:30:47,968 - INFO - number of entries in Hamiltonian_features.csv:  138
+2024-12-04 03:30:47,969 - INFO - instance_data_object_uuid cc2b3628-dc13-4a95-8765-37211a995068 is already in the feature database.  Skipping it!
+2024-12-04 03:30:47,969 - INFO - supporting data file UUID: 79b642b0-4c36-4be3-813f-815ff5d4b99b.
+2024-12-04 03:30:47,969 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk.
+2024-12-04 03:30:47,969 - INFO - assuming be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 03:30:47,969 - INFO - task UUID: afdc2f74-eb52-41ae-b72a-30e5a4c07013...
+2024-12-04 03:30:47,970 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:30:47,970 - INFO - attempting to process the Hamiltonian...
+2024-12-04 03:30:47,970 - INFO - number of supporting files: 2
+2024-12-04 03:30:47,970 - INFO - supporting data file UUID: f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.
+2024-12-04 03:30:47,970 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVQZ.f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.gz.
+2024-12-04 03:30:47,970 - INFO - assuming fcidump.be_cc-pVQZ.f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.gz is an FCIDUMP file.
+2024-12-04 03:30:47,978 - INFO - number of entries in Hamiltonian_features.csv:  138
+2024-12-04 03:30:47,978 - INFO - instance_data_object_uuid f9afcdc1-ce5c-40dd-ae18-0afc933da5bb is already in the feature database.  Skipping it!
+2024-12-04 03:30:47,979 - INFO - supporting data file UUID: 26c5cd51-33c9-4c10-969e-07daa488861d.
+2024-12-04 03:30:47,979 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVQZ.26c5cd51-33c9-4c10-969e-07daa488861d.chk.
+2024-12-04 03:30:47,979 - INFO - assuming be_cc-pVQZ.26c5cd51-33c9-4c10-969e-07daa488861d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 03:30:47,979 - INFO - task UUID: 543e2ed4-a12d-495b-a246-1e4d905ad4a3...
+2024-12-04 03:30:47,980 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:30:47,980 - INFO - attempting to process the Hamiltonian...
+2024-12-04 03:30:47,980 - INFO - number of supporting files: 2
+2024-12-04 03:30:47,980 - INFO - supporting data file UUID: fdc83bd0-c9bd-47da-abee-99b743b36494.
+2024-12-04 03:30:47,980 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz.
+2024-12-04 03:30:47,980 - INFO - assuming fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz is an FCIDUMP file.
+2024-12-04 03:30:47,988 - INFO - number of entries in Hamiltonian_features.csv:  138
+2024-12-04 03:30:47,988 - INFO - instance_data_object_uuid fdc83bd0-c9bd-47da-abee-99b743b36494 is already in the feature database.  Skipping it!
+2024-12-04 03:30:47,988 - INFO - supporting data file UUID: fedfefb8-56ab-4bf5-8607-fe3950fd5962.
+2024-12-04 03:30:47,988 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk.
+2024-12-04 03:30:47,988 - INFO - assuming be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 03:30:47,988 - INFO - parsing ../problem_instances/problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json
+2024-12-04 03:30:47,988 - INFO - problem_instance UUID: 127cfea5-8a7d-45a0-9012-949816a0b8d9
+2024-12-04 03:30:47,988 - INFO - problem_instance short name: n_h3_0
+2024-12-04 03:30:47,988 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 03:30:47,988 - INFO - task UUID: 77c3a92c-066c-4043-a4a1-5e8324014d0b...
+2024-12-04 03:30:47,989 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:30:47,990 - INFO - attempting to process the Hamiltonian...
+2024-12-04 03:30:47,990 - INFO - number of supporting files: 2
+2024-12-04 03:30:47,990 - INFO - supporting data file UUID: 9820e181-088a-4b00-8a14-8cafb952ccdd.
+2024-12-04 03:30:47,990 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz.
+2024-12-04 03:30:47,990 - INFO - assuming fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz is an FCIDUMP file.
+2024-12-04 03:30:47,997 - INFO - number of entries in Hamiltonian_features.csv:  138
+2024-12-04 03:30:47,998 - INFO - instance_data_object_uuid 9820e181-088a-4b00-8a14-8cafb952ccdd is already in the feature database.  Skipping it!
+2024-12-04 03:30:47,998 - INFO - supporting data file UUID: e3cda046-ae0d-47d9-b012-7f1e5f632f71.
+2024-12-04 03:30:47,998 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk.
+2024-12-04 03:30:47,998 - INFO - assuming n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 03:30:47,998 - INFO - task UUID: 1094e868-f84e-403b-9b54-50802b1cdb60...
+2024-12-04 03:30:47,999 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:30:47,999 - INFO - number of orbitals:  72
+2024-12-04 03:30:47,999 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 03:30:47,999 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 03:30:48,000 - INFO - moving on ...
+2024-12-04 03:30:48,000 - INFO - parsing ../problem_instances/problem_instance.cr_dimer.8ed1a800-a4c6-4bff-a6de-cb220554c42f.json
+2024-12-04 03:30:48,000 - INFO - problem_instance UUID: 8ed1a800-a4c6-4bff-a6de-cb220554c42f
+2024-12-04 03:30:48,000 - INFO - problem_instance short name: cr_dimer
+2024-12-04 03:30:48,000 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-04 03:30:48,000 - INFO - task UUID: 9030e9c9-0323-413c-a98e-aba16b180ba7...
+2024-12-04 03:30:48,000 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 03:30:48,000 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 03:30:48,000 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 03:30:48,001 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:30:48,002 - INFO - attempting to process the Hamiltonian...
+2024-12-04 03:30:48,002 - INFO - number of supporting files: 1
+2024-12-04 03:30:48,002 - INFO - supporting data file UUID: 3092dd74-660d-4c7a-9d43-16d1436e084b.
+2024-12-04 03:30:48,002 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz.
+2024-12-04 03:30:48,002 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz is an FCIDUMP file.
+2024-12-04 03:30:48,009 - INFO - number of entries in Hamiltonian_features.csv:  138
+2024-12-04 03:30:48,009 - INFO - instance_data_object_uuid 3092dd74-660d-4c7a-9d43-16d1436e084b is already in the feature database.  Skipping it!
+2024-12-04 03:30:48,009 - INFO - task UUID: c7c653b0-4440-4a36-a66b-8b81a9a351c7...
+2024-12-04 03:30:48,009 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 03:30:48,010 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 03:30:48,010 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 03:30:48,011 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:30:48,011 - INFO - attempting to process the Hamiltonian...
+2024-12-04 03:30:48,011 - INFO - number of supporting files: 1
+2024-12-04 03:30:48,011 - INFO - supporting data file UUID: 96843098-e69d-4d1f-8a88-5b24826f7390.
+2024-12-04 03:30:48,011 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz.
+2024-12-04 03:30:48,011 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz is an FCIDUMP file.
+2024-12-04 03:30:48,019 - INFO - number of entries in Hamiltonian_features.csv:  138
+2024-12-04 03:30:48,019 - INFO - instance_data_object_uuid 96843098-e69d-4d1f-8a88-5b24826f7390 is already in the feature database.  Skipping it!
+2024-12-04 03:30:48,019 - INFO - task UUID: 82f35801-6276-4090-a9aa-b821d94708d4...
+2024-12-04 03:30:48,019 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 03:30:48,019 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 03:30:48,019 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 03:30:48,020 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:30:48,021 - INFO - number of orbitals:  68
+2024-12-04 03:30:48,021 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 03:30:48,021 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 03:30:48,021 - INFO - moving on ...
+2024-12-04 03:30:48,021 - INFO - task UUID: 362386c9-f0c2-483e-a64d-52208ab9bbc1...
+2024-12-04 03:30:48,021 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 03:30:48,021 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 03:30:48,021 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 03:30:48,022 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:30:48,023 - INFO - number of orbitals:  76
+2024-12-04 03:30:48,023 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 03:30:48,023 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 03:30:48,023 - INFO - moving on ...
+2024-12-04 03:30:48,023 - INFO - task UUID: 61ad4cfe-b057-4dd8-bd06-ed56347745c1...
+2024-12-04 03:30:48,023 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 03:30:48,023 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 03:30:48,023 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 03:30:48,024 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:30:48,024 - INFO - attempting to process the Hamiltonian...
+2024-12-04 03:30:48,025 - INFO - number of supporting files: 1
+2024-12-04 03:30:48,025 - INFO - supporting data file UUID: cdf017c4-7c30-4274-9567-f5e55a6ba857.
+2024-12-04 03:30:48,025 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz.
+2024-12-04 03:30:48,025 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz is an FCIDUMP file.
+2024-12-04 03:30:48,032 - INFO - number of entries in Hamiltonian_features.csv:  138
+2024-12-04 03:30:48,032 - INFO - instance_data_object_uuid cdf017c4-7c30-4274-9567-f5e55a6ba857 is already in the feature database.  Skipping it!
+2024-12-04 03:30:48,032 - INFO - task UUID: fc25a232-d249-4e1c-a9ec-360cab33f779...
+2024-12-04 03:30:48,032 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 03:30:48,033 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 03:30:48,033 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 03:30:48,034 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:30:48,034 - INFO - attempting to process the Hamiltonian...
+2024-12-04 03:30:48,034 - INFO - number of supporting files: 1
+2024-12-04 03:30:48,034 - INFO - supporting data file UUID: d9341cde-90e8-4d1e-beb2-4e40246d31ce.
+2024-12-04 03:30:48,034 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz.
+2024-12-04 03:30:48,034 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz is an FCIDUMP file.
+2024-12-04 03:30:48,042 - INFO - number of entries in Hamiltonian_features.csv:  138
+2024-12-04 03:30:48,042 - INFO - instance_data_object_uuid d9341cde-90e8-4d1e-beb2-4e40246d31ce is already in the feature database.  Skipping it!
+2024-12-04 03:30:48,042 - INFO - task UUID: b99ec02f-b46a-43fe-8a87-1b3286e072d8...
+2024-12-04 03:30:48,042 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 03:30:48,042 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 03:30:48,042 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 03:30:48,043 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:30:48,044 - INFO - number of orbitals:  68
+2024-12-04 03:30:48,044 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 03:30:48,044 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 03:30:48,044 - INFO - moving on ...
+2024-12-04 03:30:48,044 - INFO - task UUID: 8874bf11-f594-41df-b8a0-d2a7441904a1...
+2024-12-04 03:30:48,044 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 03:30:48,044 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 03:30:48,044 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 03:30:48,045 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:30:48,046 - INFO - number of orbitals:  76
+2024-12-04 03:30:48,046 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 03:30:48,046 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 03:30:48,046 - INFO - moving on ...
+2024-12-04 03:30:48,046 - INFO - task UUID: 202e6184-1e7d-4c02-a82a-f588b6abf809...
+2024-12-04 03:30:48,046 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 03:30:48,046 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 03:30:48,046 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 03:30:48,047 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:30:48,047 - INFO - attempting to process the Hamiltonian...
+2024-12-04 03:30:48,047 - INFO - number of supporting files: 1
+2024-12-04 03:30:48,047 - INFO - supporting data file UUID: 67acc90d-1a9e-49a7-98a1-8ca643dca272.
+2024-12-04 03:30:48,047 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz.
+2024-12-04 03:30:48,047 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz is an FCIDUMP file.
+2024-12-04 03:30:48,055 - INFO - number of entries in Hamiltonian_features.csv:  138
+2024-12-04 03:30:48,055 - INFO - instance_data_object_uuid 67acc90d-1a9e-49a7-98a1-8ca643dca272 is already in the feature database.  Skipping it!
+2024-12-04 03:30:48,055 - INFO - task UUID: 7c8f0a36-cda5-4b33-bb46-4e58a15b37a1...
+2024-12-04 03:30:48,055 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 03:30:48,055 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 03:30:48,055 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 03:30:48,056 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:30:48,056 - INFO - attempting to process the Hamiltonian...
+2024-12-04 03:30:48,057 - INFO - number of supporting files: 1
+2024-12-04 03:30:48,057 - INFO - supporting data file UUID: 01d526fb-276e-4369-85d4-66a553a1d02e.
+2024-12-04 03:30:48,057 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz.
+2024-12-04 03:30:48,057 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz is an FCIDUMP file.
+2024-12-04 03:30:48,064 - INFO - number of entries in Hamiltonian_features.csv:  138
+2024-12-04 03:30:48,064 - INFO - instance_data_object_uuid 01d526fb-276e-4369-85d4-66a553a1d02e is already in the feature database.  Skipping it!
+2024-12-04 03:30:48,064 - INFO - task UUID: cbab5937-5e2f-4f3f-819e-ede8b66d7238...
+2024-12-04 03:30:48,064 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 03:30:48,064 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 03:30:48,064 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 03:30:48,065 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:30:48,066 - INFO - number of orbitals:  68
+2024-12-04 03:30:48,066 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 03:30:48,066 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 03:30:48,066 - INFO - moving on ...
+2024-12-04 03:30:48,066 - INFO - task UUID: c28e09e1-5983-42f7-9ecb-b271438ebcc8...
+2024-12-04 03:30:48,066 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 03:30:48,066 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 03:30:48,066 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 03:30:48,067 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:30:48,067 - INFO - number of orbitals:  76
+2024-12-04 03:30:48,067 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 03:30:48,067 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 03:30:48,067 - INFO - moving on ...
+2024-12-04 03:30:48,067 - INFO - parsing ../problem_instances/problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json
+2024-12-04 03:30:48,068 - INFO - problem_instance UUID: 9fbd9b4c-5ea9-4095-af7b-7d4491399e42
+2024-12-04 03:30:48,068 - INFO - problem_instance short name: c2_h4_0
+2024-12-04 03:30:48,068 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 03:30:48,068 - INFO - task UUID: 26423f2e-e3e1-4bbb-b2ff-52bdae87d65b...
+2024-12-04 03:30:48,069 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:30:48,069 - INFO - attempting to process the Hamiltonian...
+2024-12-04 03:30:48,069 - INFO - number of supporting files: 2
+2024-12-04 03:30:48,069 - INFO - supporting data file UUID: 40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.
+2024-12-04 03:30:48,069 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h4_cc-pVDZ.40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.gz.
+2024-12-04 03:30:48,069 - INFO - assuming fcidump.c2_h4_cc-pVDZ.40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.gz is an FCIDUMP file.
+2024-12-04 03:30:48,077 - INFO - number of entries in Hamiltonian_features.csv:  138
+2024-12-04 03:30:48,077 - INFO - instance_data_object_uuid 40035d66-75b8-4b6e-95e5-8b1a3ff1a61d is already in the feature database.  Skipping it!
+2024-12-04 03:30:48,077 - INFO - supporting data file UUID: f563c847-e680-4452-8320-aa3b4e8aa3b7.
+2024-12-04 03:30:48,077 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h4_cc-pVDZ.f563c847-e680-4452-8320-aa3b4e8aa3b7.chk.
+2024-12-04 03:30:48,077 - INFO - assuming c2_h4_cc-pVDZ.f563c847-e680-4452-8320-aa3b4e8aa3b7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 03:30:48,077 - INFO - task UUID: 9757b7c2-d420-4ebb-8da7-38238951a5ca...
+2024-12-04 03:30:48,078 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:30:48,078 - INFO - number of orbitals:  116
+2024-12-04 03:30:48,079 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 03:30:48,079 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 03:30:48,079 - INFO - moving on ...
+2024-12-04 03:30:48,079 - INFO - parsing ../problem_instances/problem_instance.ozone.9560107e-f1ad-4480-aa51-ef03edda6e19.json
+2024-12-04 03:30:48,079 - INFO - problem_instance UUID: 9560107e-f1ad-4480-aa51-ef03edda6e19
+2024-12-04 03:30:48,079 - INFO - problem_instance short name: ozone
+2024-12-04 03:30:48,079 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-04 03:30:48,079 - INFO - task UUID: 881f5275-83eb-470c-80fe-eebb7ced30e9...
+2024-12-04 03:30:48,079 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 03:30:48,079 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 03:30:48,079 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 03:30:48,080 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:30:48,081 - INFO - attempting to process the Hamiltonian...
+2024-12-04 03:30:48,081 - INFO - number of supporting files: 1
+2024-12-04 03:30:48,081 - INFO - supporting data file UUID: b0c72570-cf06-4ecc-ae64-52a65720c849.
+2024-12-04 03:30:48,081 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_cc-pvdz.b0c72570-cf06-4ecc-ae64-52a65720c849.gz.
+2024-12-04 03:30:48,081 - INFO - assuming FCIDUMP_g_ring_b_cc-pvdz.b0c72570-cf06-4ecc-ae64-52a65720c849.gz is an FCIDUMP file.
+2024-12-04 03:30:48,089 - INFO - number of entries in Hamiltonian_features.csv:  138
+2024-12-04 03:30:48,089 - INFO - instance_data_object_uuid b0c72570-cf06-4ecc-ae64-52a65720c849 is already in the feature database.  Skipping it!
+2024-12-04 03:30:48,089 - INFO - task UUID: e0de65ed-e45e-46e0-a57b-c6ad4efbdafe...
+2024-12-04 03:30:48,089 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 03:30:48,089 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 03:30:48,089 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 03:30:48,090 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:30:48,091 - INFO - attempting to process the Hamiltonian...
+2024-12-04 03:30:48,091 - INFO - number of supporting files: 1
+2024-12-04 03:30:48,091 - INFO - supporting data file UUID: 598f7475-c056-4a46-8d20-5159c73e5d02.
+2024-12-04 03:30:48,091 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz.
+2024-12-04 03:30:48,091 - INFO - assuming FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz is an FCIDUMP file.
+2024-12-04 03:30:48,099 - INFO - number of entries in Hamiltonian_features.csv:  138
+2024-12-04 03:30:48,099 - INFO - instance_data_object_uuid 598f7475-c056-4a46-8d20-5159c73e5d02 is already in the feature database.  Skipping it!
+2024-12-04 03:30:48,099 - INFO - task UUID: 6918e02b-1e04-40bf-a800-1c9ed100d261...
+2024-12-04 03:30:48,099 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 03:30:48,099 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 03:30:48,099 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 03:30:48,101 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:30:48,101 - INFO - number of orbitals:  90
+2024-12-04 03:30:48,101 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 03:30:48,101 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 03:30:48,101 - INFO - moving on ...
+2024-12-04 03:30:48,101 - INFO - task UUID: a2ad41b8-37bb-44e1-be3e-df1052952e9c...
+2024-12-04 03:30:48,101 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 03:30:48,102 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 03:30:48,102 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 03:30:48,102 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:30:48,103 - INFO - attempting to process the Hamiltonian...
+2024-12-04 03:30:48,103 - INFO - number of supporting files: 1
+2024-12-04 03:30:48,103 - INFO - supporting data file UUID: 1a42101c-3c00-4105-8ed3-9275bf0d18db.
+2024-12-04 03:30:48,103 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_cc-pvdz.1a42101c-3c00-4105-8ed3-9275bf0d18db.gz.
+2024-12-04 03:30:48,103 - INFO - assuming FCIDUMP_g_bent_b_cc-pvdz.1a42101c-3c00-4105-8ed3-9275bf0d18db.gz is an FCIDUMP file.
+2024-12-04 03:30:48,110 - INFO - number of entries in Hamiltonian_features.csv:  138
+2024-12-04 03:30:48,111 - INFO - instance_data_object_uuid 1a42101c-3c00-4105-8ed3-9275bf0d18db is already in the feature database.  Skipping it!
+2024-12-04 03:30:48,111 - INFO - task UUID: b4968ccd-6711-4173-8f80-f16094b3e0cd...
+2024-12-04 03:30:48,111 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 03:30:48,111 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 03:30:48,111 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 03:30:48,112 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:30:48,112 - INFO - attempting to process the Hamiltonian...
+2024-12-04 03:30:48,112 - INFO - number of supporting files: 1
+2024-12-04 03:30:48,112 - INFO - supporting data file UUID: 93698b08-3188-4961-b551-50ac2c1e62b3.
+2024-12-04 03:30:48,112 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz.
+2024-12-04 03:30:48,113 - INFO - assuming FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz is an FCIDUMP file.
+2024-12-04 03:30:48,120 - INFO - number of entries in Hamiltonian_features.csv:  138
+2024-12-04 03:30:48,120 - INFO - instance_data_object_uuid 93698b08-3188-4961-b551-50ac2c1e62b3 is already in the feature database.  Skipping it!
+2024-12-04 03:30:48,120 - INFO - task UUID: ee2925f1-a302-4c21-b33c-5cb30b10270f...
+2024-12-04 03:30:48,120 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 03:30:48,120 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 03:30:48,120 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 03:30:48,121 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:30:48,122 - INFO - number of orbitals:  90
+2024-12-04 03:30:48,122 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 03:30:48,122 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 03:30:48,122 - INFO - moving on ...
+2024-12-04 03:30:48,122 - INFO - parsing ../problem_instances/problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json
+2024-12-04 03:30:48,122 - INFO - problem_instance UUID: f1a6b508-75e8-4afb-9c81-fc61af11b523
+2024-12-04 03:30:48,122 - INFO - problem_instance short name: n2_h4_0
+2024-12-04 03:30:48,122 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 03:30:48,122 - INFO - task UUID: 828c931b-4d5a-486e-ba26-abb293c1ccef...
+2024-12-04 03:30:48,123 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:30:48,124 - INFO - attempting to process the Hamiltonian...
+2024-12-04 03:30:48,124 - INFO - number of supporting files: 2
+2024-12-04 03:30:48,124 - INFO - supporting data file UUID: aba33661-3ce8-4f28-824f-e98244906d94.
+2024-12-04 03:30:48,124 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_h4_cc-pVDZ.aba33661-3ce8-4f28-824f-e98244906d94.gz.
+2024-12-04 03:30:48,124 - INFO - assuming fcidump.n2_h4_cc-pVDZ.aba33661-3ce8-4f28-824f-e98244906d94.gz is an FCIDUMP file.
+2024-12-04 03:30:48,131 - INFO - number of entries in Hamiltonian_features.csv:  138
+2024-12-04 03:30:48,132 - INFO - instance_data_object_uuid aba33661-3ce8-4f28-824f-e98244906d94 is already in the feature database.  Skipping it!
+2024-12-04 03:30:48,132 - INFO - supporting data file UUID: 93193d14-3f99-4495-bcf8-e60f9d863904.
+2024-12-04 03:30:48,132 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_h4_cc-pVDZ.93193d14-3f99-4495-bcf8-e60f9d863904.chk.
+2024-12-04 03:30:48,132 - INFO - assuming n2_h4_cc-pVDZ.93193d14-3f99-4495-bcf8-e60f9d863904.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 03:30:48,132 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
+2024-12-04 03:30:48,132 - INFO - problem_instance UUID: 00043d56-ed63-4266-907c-99c95c51b9db
+2024-12-04 03:30:48,132 - INFO - problem_instance short name: planted_solution_0002
+2024-12-04 03:30:48,132 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 03:30:48,132 - INFO - task UUID: 0deae366-42de-4081-914d-db85c6b47168...
+2024-12-04 03:30:48,133 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:30:48,133 - INFO - number of orbitals:  69
+2024-12-04 03:30:48,133 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 03:30:48,133 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 03:30:48,133 - INFO - moving on ...
+2024-12-04 03:30:48,133 - INFO - parsing ../problem_instances/problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json
+2024-12-04 03:30:48,133 - INFO - problem_instance UUID: 162f41da-af43-427c-a8bc-ae9fa97ace95
+2024-12-04 03:30:48,133 - INFO - problem_instance short name: O_0
+2024-12-04 03:30:48,133 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 03:30:48,133 - INFO - task UUID: 402d5237-16a3-4eb8-8bd4-5dcf2cb14c36...
+2024-12-04 03:30:48,134 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:30:48,135 - INFO - attempting to process the Hamiltonian...
+2024-12-04 03:30:48,135 - INFO - number of supporting files: 2
+2024-12-04 03:30:48,135 - INFO - supporting data file UUID: c3e26bde-f8e2-4e34-a833-9176dc6c5d58.
+2024-12-04 03:30:48,135 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz.
+2024-12-04 03:30:48,135 - INFO - assuming fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz is an FCIDUMP file.
+2024-12-04 03:30:48,142 - INFO - number of entries in Hamiltonian_features.csv:  138
+2024-12-04 03:30:48,142 - INFO - instance_data_object_uuid c3e26bde-f8e2-4e34-a833-9176dc6c5d58 is already in the feature database.  Skipping it!
+2024-12-04 03:30:48,142 - INFO - supporting data file UUID: ea4019d6-415e-4efd-8627-d973327ce19e.
+2024-12-04 03:30:48,142 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk.
+2024-12-04 03:30:48,143 - INFO - assuming O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 03:30:48,143 - INFO - task UUID: b4e88a1e-f05f-4ff7-bd91-b24a5073c6ca...
+2024-12-04 03:30:48,143 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:30:48,144 - INFO - number of orbitals:  79
+2024-12-04 03:30:48,144 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 03:30:48,144 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 03:30:48,144 - INFO - moving on ...
+2024-12-04 03:30:48,144 - INFO - task UUID: 85a3a8d6-f2c7-458c-bbc3-25fd76d9afc0...
+2024-12-04 03:30:48,145 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:30:48,145 - INFO - attempting to process the Hamiltonian...
+2024-12-04 03:30:48,145 - INFO - number of supporting files: 2
+2024-12-04 03:30:48,145 - INFO - supporting data file UUID: 1661aaae-621a-430d-990a-bcbbbe270dfb.
+2024-12-04 03:30:48,145 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.gz.
+2024-12-04 03:30:48,145 - INFO - assuming fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.gz is an FCIDUMP file.
+2024-12-04 03:30:48,153 - INFO - number of entries in Hamiltonian_features.csv:  138
+2024-12-04 03:30:48,153 - INFO - instance_data_object_uuid 1661aaae-621a-430d-990a-bcbbbe270dfb is already in the feature database.  Skipping it!
+2024-12-04 03:30:48,153 - INFO - supporting data file UUID: dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.
+2024-12-04 03:30:48,153 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vtz.dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.chk.
+2024-12-04 03:30:48,153 - INFO - assuming O0_vtz.dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 03:30:48,153 - INFO - parsing ../problem_instances/problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json
+2024-12-04 03:30:48,153 - INFO - problem_instance UUID: 1d0b8322-24b3-407a-8246-07444bb020be
+2024-12-04 03:30:48,153 - INFO - problem_instance short name: s_o2_0
+2024-12-04 03:30:48,153 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 03:30:48,153 - INFO - task UUID: c7cd47fa-1bbd-4859-a0c8-3fd5c287c6db...
+2024-12-04 03:30:48,154 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:30:48,154 - INFO - attempting to process the Hamiltonian...
+2024-12-04 03:30:48,155 - INFO - number of supporting files: 2
+2024-12-04 03:30:48,155 - INFO - supporting data file UUID: 42f8e26e-4707-41e4-8b0a-c099a8a4145c.
+2024-12-04 03:30:48,155 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.s_o2_cc-pVDZ.42f8e26e-4707-41e4-8b0a-c099a8a4145c.gz.
+2024-12-04 03:30:48,155 - INFO - assuming fcidump.s_o2_cc-pVDZ.42f8e26e-4707-41e4-8b0a-c099a8a4145c.gz is an FCIDUMP file.
+2024-12-04 03:30:48,162 - INFO - number of entries in Hamiltonian_features.csv:  138
+2024-12-04 03:30:48,163 - INFO - instance_data_object_uuid 42f8e26e-4707-41e4-8b0a-c099a8a4145c is already in the feature database.  Skipping it!
+2024-12-04 03:30:48,163 - INFO - supporting data file UUID: 8fff4715-cce7-4f70-8fda-582dc3ce714f.
+2024-12-04 03:30:48,163 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/s_o2_cc-pVDZ.8fff4715-cce7-4f70-8fda-582dc3ce714f.chk.
+2024-12-04 03:30:48,163 - INFO - assuming s_o2_cc-pVDZ.8fff4715-cce7-4f70-8fda-582dc3ce714f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 03:30:48,163 - INFO - task UUID: 84243fc5-4284-4393-bb1d-b73bf600eb26...
+2024-12-04 03:30:48,164 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:30:48,164 - INFO - number of orbitals:  94
+2024-12-04 03:30:48,164 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 03:30:48,164 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 03:30:48,164 - INFO - moving on ...
+2024-12-04 03:30:48,164 - INFO - parsing ../problem_instances/problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json
+2024-12-04 03:30:48,164 - INFO - problem_instance UUID: 892e3341-7186-44c6-9a1a-20f270ddc8b8
+2024-12-04 03:30:48,164 - INFO - problem_instance short name: h_f_0
+2024-12-04 03:30:48,164 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 03:30:48,165 - INFO - task UUID: b59bd259-4941-4cec-bca5-e2795c35d8e0...
+2024-12-04 03:30:48,165 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:30:48,166 - INFO - attempting to process the Hamiltonian...
+2024-12-04 03:30:48,166 - INFO - number of supporting files: 2
+2024-12-04 03:30:48,166 - INFO - supporting data file UUID: b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.
+2024-12-04 03:30:48,166 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz.
+2024-12-04 03:30:48,166 - INFO - assuming fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz is an FCIDUMP file.
+2024-12-04 03:30:48,174 - INFO - number of entries in Hamiltonian_features.csv:  138
+2024-12-04 03:30:48,174 - INFO - instance_data_object_uuid b93a2eeb-79c3-4f98-8919-f5e0aaedcea7 is already in the feature database.  Skipping it!
+2024-12-04 03:30:48,174 - INFO - supporting data file UUID: 3bb657ac-2131-4ee7-9859-9e4ff876245a.
+2024-12-04 03:30:48,174 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk.
+2024-12-04 03:30:48,174 - INFO - assuming h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 03:30:48,174 - INFO - task UUID: 9e3c577f-a25d-42f5-a809-61dfb63a52de...
+2024-12-04 03:30:48,175 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:30:48,176 - INFO - number of orbitals:  85
+2024-12-04 03:30:48,176 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 03:30:48,176 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 03:30:48,176 - INFO - moving on ...
+2024-12-04 03:30:48,176 - INFO - task UUID: daa86ad6-bda9-4d47-a50d-4ec34801bd82...
+2024-12-04 03:30:48,177 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:30:48,177 - INFO - attempting to process the Hamiltonian...
+2024-12-04 03:30:48,177 - INFO - number of supporting files: 2
+2024-12-04 03:30:48,177 - INFO - supporting data file UUID: 819ffa8e-51ee-4e78-aa07-17686d7a9488.
+2024-12-04 03:30:48,177 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.gz.
+2024-12-04 03:30:48,177 - INFO - assuming fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.gz is an FCIDUMP file.
+2024-12-04 03:30:48,185 - INFO - number of entries in Hamiltonian_features.csv:  138
+2024-12-04 03:30:48,185 - INFO - instance_data_object_uuid 819ffa8e-51ee-4e78-aa07-17686d7a9488 is already in the feature database.  Skipping it!
+2024-12-04 03:30:48,185 - INFO - supporting data file UUID: 7369a736-b751-4ace-a057-7f6a07194ffa.
+2024-12-04 03:30:48,185 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVTZ.7369a736-b751-4ace-a057-7f6a07194ffa.chk.
+2024-12-04 03:30:48,185 - INFO - assuming h_f_cc-pVTZ.7369a736-b751-4ace-a057-7f6a07194ffa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 03:30:48,185 - INFO - parsing ../problem_instances/problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json
+2024-12-04 03:30:48,185 - INFO - problem_instance UUID: bcc86483-2a7e-4271-b6fc-238ef5e682f6
+2024-12-04 03:30:48,186 - INFO - problem_instance short name: VO_0
+2024-12-04 03:30:48,186 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 03:30:48,186 - INFO - task UUID: 63c089b2-1940-4301-89d6-93ecc98c07f1...
+2024-12-04 03:30:48,187 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:30:48,187 - INFO - number of orbitals:  76
+2024-12-04 03:30:48,187 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 03:30:48,187 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 03:30:48,187 - INFO - moving on ...
+2024-12-04 03:30:48,187 - INFO - parsing ../problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json
+2024-12-04 03:30:48,187 - INFO - problem_instance UUID: 674b572a-3d6d-4418-8cc2-4755d90367ee
+2024-12-04 03:30:48,187 - INFO - problem_instance short name: h3_c_s_h_0
+2024-12-04 03:30:48,187 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 03:30:48,187 - INFO - task UUID: ff159145-fd97-486b-bf16-fc766b362ea3...
+2024-12-04 03:30:48,188 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:30:48,188 - INFO - attempting to process the Hamiltonian...
+2024-12-04 03:30:48,189 - INFO - number of supporting files: 2
+2024-12-04 03:30:48,189 - INFO - supporting data file UUID: 65a71ea2-097e-472c-b96a-13ddf6a0962c.
+2024-12-04 03:30:48,189 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h3_c_s_h_cc-pVDZ.65a71ea2-097e-472c-b96a-13ddf6a0962c.gz.
+2024-12-04 03:30:48,189 - INFO - assuming fcidump.h3_c_s_h_cc-pVDZ.65a71ea2-097e-472c-b96a-13ddf6a0962c.gz is an FCIDUMP file.
+2024-12-04 03:30:48,196 - INFO - number of entries in Hamiltonian_features.csv:  138
+2024-12-04 03:30:48,197 - INFO - instance_data_object_uuid 65a71ea2-097e-472c-b96a-13ddf6a0962c is already in the feature database.  Skipping it!
+2024-12-04 03:30:48,197 - INFO - supporting data file UUID: 2286fa4e-2324-4f1f-990e-6b397286e4d2.
+2024-12-04 03:30:48,197 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h3_c_s_h_cc-pVDZ.2286fa4e-2324-4f1f-990e-6b397286e4d2.chk.
+2024-12-04 03:30:48,197 - INFO - assuming h3_c_s_h_cc-pVDZ.2286fa4e-2324-4f1f-990e-6b397286e4d2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 03:30:48,197 - INFO - parsing ../problem_instances/problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json
+2024-12-04 03:30:48,197 - INFO - problem_instance UUID: e48e7467-1fcd-478b-a599-f4ce881c57b9
+2024-12-04 03:30:48,197 - INFO - problem_instance short name: li_f_0
+2024-12-04 03:30:48,197 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 03:30:48,197 - INFO - task UUID: 80043b93-039c-4d5a-abcb-84b8f25f7abb...
+2024-12-04 03:30:48,198 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:30:48,198 - INFO - attempting to process the Hamiltonian...
+2024-12-04 03:30:48,198 - INFO - number of supporting files: 2
+2024-12-04 03:30:48,198 - INFO - supporting data file UUID: 19cf5a4d-e90f-4ab1-a062-b20089724a63.
+2024-12-04 03:30:48,198 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz.
+2024-12-04 03:30:48,198 - INFO - assuming fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz is an FCIDUMP file.
+2024-12-04 03:30:48,206 - INFO - number of entries in Hamiltonian_features.csv:  138
+2024-12-04 03:30:48,207 - INFO - instance_data_object_uuid 19cf5a4d-e90f-4ab1-a062-b20089724a63 is already in the feature database.  Skipping it!
+2024-12-04 03:30:48,207 - INFO - supporting data file UUID: e04452b6-2617-4dd7-a493-1d3e5e02639a.
+2024-12-04 03:30:48,207 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk.
+2024-12-04 03:30:48,207 - INFO - assuming li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 03:30:48,207 - INFO - task UUID: 0485949f-722c-49ee-a748-eec54801f021...
+2024-12-04 03:30:48,208 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:30:48,208 - INFO - number of orbitals:  110
+2024-12-04 03:30:48,208 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 03:30:48,208 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 03:30:48,208 - INFO - moving on ...
+2024-12-04 03:30:48,208 - INFO - task UUID: b80345ff-5df9-4fb3-86ab-0a25188b296d...
+2024-12-04 03:30:48,209 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:30:48,209 - INFO - attempting to process the Hamiltonian...
+2024-12-04 03:30:48,209 - INFO - number of supporting files: 2
+2024-12-04 03:30:48,209 - INFO - supporting data file UUID: c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.
+2024-12-04 03:30:48,209 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVTZ.c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.gz.
+2024-12-04 03:30:48,210 - INFO - assuming fcidump.li_f_cc-pVTZ.c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.gz is an FCIDUMP file.
+2024-12-04 03:30:48,217 - INFO - number of entries in Hamiltonian_features.csv:  138
+2024-12-04 03:30:48,217 - INFO - did NOT find instance_data_object_uuid c0df5db1-1bc0-40f5-9cff-6aa2867aba7c in database.
+2024-12-04 03:30:48,218 - INFO - Processing instance_data_object_uuid c0df5db1-1bc0-40f5-9cff-6aa2867aba7c ...
+2024-12-04 03:30:48,218 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVTZ.c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.gz...
+2024-12-04 03:30:48,265 - INFO - Connected (version 2.0, client 0)
+2024-12-04 03:30:48,819 - INFO - Authentication (publickey) successful!
+2024-12-04 03:30:48,836 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-04 03:30:49,893 - INFO - [chan 0] sftp session closed.
+2024-12-04 03:30:49,894 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-04 03:30:49,894 - INFO - decompressing file fcidump.li_f_cc-pVTZ.c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.gz...
+2024-12-04 03:30:50,272 - INFO - this script has been running for 17.48 hours.
+2024-12-04 03:30:50,272 - INFO - ===============================================
+2024-12-04 03:30:50,272 - INFO - calculating Hamiltonian features...
+2024-12-04 03:30:50,272 - INFO - reading data from fcidump.li_f_cc-pVTZ.c0df5db1-1bc0-40f5-9cff-6aa2867aba7c
+2024-12-04 03:30:53,393 - INFO - finished reading FCIDUMP data.
+2024-12-04 03:30:53,393 - INFO - data['NORB']: 60
+2024-12-04 03:30:53,393 - INFO - len(data['H1']): 60
+2024-12-04 03:30:53,393 - INFO - ao2mo.restore...
+2024-12-04 03:30:53,426 - INFO - done.
+2024-12-04 03:30:53,426 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-04 03:30:53,427 - INFO - done.
+2024-12-04 03:30:53,427 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-04 03:52:44,195 - INFO - done.
+2024-12-04 03:52:44,195 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-04 03:54:42,061 - INFO - done.
+2024-12-04 03:54:42,061 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-04 03:54:55,408 - INFO - done.
+2024-12-04 03:54:55,409 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-04 03:54:58,266 - INFO - done.
+2024-12-04 03:54:58,266 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-04 03:54:58,266 - INFO - done.
+2024-12-04 03:54:58,266 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-04 03:54:58,267 - INFO - done.
+2024-12-04 03:54:59,263 - INFO - Hamiltonian features calculation run time (seconds): 1448.991225
+2024-12-04 03:54:59,264 - INFO - wrote df_eigs to file: df_eigs.c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.bin
+2024-12-04 03:54:59,264 - INFO - deleting file fcidump.li_f_cc-pVTZ.c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.
+2024-12-04 03:54:59,272 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-04 03:54:59,278 - INFO - this script has been running for 17.88 hours.
+2024-12-04 03:54:59,278 - INFO - supporting data file UUID: b2aa1a42-9ae2-4fb8-b947-725b7cfe1124.
+2024-12-04 03:54:59,278 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVTZ.b2aa1a42-9ae2-4fb8-b947-725b7cfe1124.chk.
+2024-12-04 03:54:59,278 - INFO - assuming li_f_cc-pVTZ.b2aa1a42-9ae2-4fb8-b947-725b7cfe1124.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 03:54:59,278 - INFO - parsing ../problem_instances/problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json
+2024-12-04 03:54:59,278 - INFO - problem_instance UUID: 1c3155e0-3679-4eff-bed0-57a1082672c3
+2024-12-04 03:54:59,278 - INFO - problem_instance short name: c_o_0
+2024-12-04 03:54:59,278 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 03:54:59,278 - INFO - task UUID: 02588640-a5ae-48e6-b28b-f6759886ab70...
+2024-12-04 03:54:59,280 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:54:59,280 - INFO - attempting to process the Hamiltonian...
+2024-12-04 03:54:59,280 - INFO - number of supporting files: 2
+2024-12-04 03:54:59,280 - INFO - supporting data file UUID: 5de3dbbd-1d79-45c9-ac75-4140ae123baa.
+2024-12-04 03:54:59,280 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz.
+2024-12-04 03:54:59,280 - INFO - assuming fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz is an FCIDUMP file.
+2024-12-04 03:54:59,288 - INFO - number of entries in Hamiltonian_features.csv:  139
+2024-12-04 03:54:59,288 - INFO - instance_data_object_uuid 5de3dbbd-1d79-45c9-ac75-4140ae123baa is already in the feature database.  Skipping it!
+2024-12-04 03:54:59,288 - INFO - supporting data file UUID: b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.
+2024-12-04 03:54:59,288 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk.
+2024-12-04 03:54:59,288 - INFO - assuming c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 03:54:59,288 - INFO - task UUID: 7ea61c79-c0e5-453b-8fd0-b176cb8821a7...
+2024-12-04 03:54:59,290 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:54:59,290 - INFO - number of orbitals:  110
+2024-12-04 03:54:59,290 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 03:54:59,290 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 03:54:59,290 - INFO - moving on ...
+2024-12-04 03:54:59,290 - INFO - task UUID: a92f6594-5ccc-4385-9cb5-8c21b4407dcf...
+2024-12-04 03:54:59,291 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 03:54:59,291 - INFO - attempting to process the Hamiltonian...
+2024-12-04 03:54:59,291 - INFO - number of supporting files: 2
+2024-12-04 03:54:59,291 - INFO - supporting data file UUID: 2b749f51-9ea9-41c4-9f67-e9c8334478c4.
+2024-12-04 03:54:59,291 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVTZ.2b749f51-9ea9-41c4-9f67-e9c8334478c4.gz.
+2024-12-04 03:54:59,291 - INFO - assuming fcidump.c_o_cc-pVTZ.2b749f51-9ea9-41c4-9f67-e9c8334478c4.gz is an FCIDUMP file.
+2024-12-04 03:54:59,299 - INFO - number of entries in Hamiltonian_features.csv:  139
+2024-12-04 03:54:59,299 - INFO - did NOT find instance_data_object_uuid 2b749f51-9ea9-41c4-9f67-e9c8334478c4 in database.
+2024-12-04 03:54:59,299 - INFO - Processing instance_data_object_uuid 2b749f51-9ea9-41c4-9f67-e9c8334478c4 ...
+2024-12-04 03:54:59,299 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVTZ.2b749f51-9ea9-41c4-9f67-e9c8334478c4.gz...
+2024-12-04 03:54:59,342 - INFO - Connected (version 2.0, client 0)
+2024-12-04 03:54:59,833 - INFO - Authentication (publickey) successful!
+2024-12-04 03:54:59,847 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-04 03:55:00,884 - INFO - [chan 0] sftp session closed.
+2024-12-04 03:55:00,884 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-04 03:55:00,884 - INFO - decompressing file fcidump.c_o_cc-pVTZ.2b749f51-9ea9-41c4-9f67-e9c8334478c4.gz...
+2024-12-04 03:55:01,238 - INFO - this script has been running for 17.88 hours.
+2024-12-04 03:55:01,238 - INFO - ===============================================
+2024-12-04 03:55:01,238 - INFO - calculating Hamiltonian features...
+2024-12-04 03:55:01,238 - INFO - reading data from fcidump.c_o_cc-pVTZ.2b749f51-9ea9-41c4-9f67-e9c8334478c4
+2024-12-04 03:55:04,328 - INFO - finished reading FCIDUMP data.
+2024-12-04 03:55:04,328 - INFO - data['NORB']: 60
+2024-12-04 03:55:04,328 - INFO - len(data['H1']): 60
+2024-12-04 03:55:04,328 - INFO - ao2mo.restore...
+2024-12-04 03:55:04,365 - INFO - done.
+2024-12-04 03:55:04,365 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-04 03:55:04,365 - INFO - done.
+2024-12-04 03:55:04,365 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-04 04:16:30,605 - INFO - done.
+2024-12-04 04:16:30,605 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-04 04:18:24,860 - INFO - done.
+2024-12-04 04:18:24,860 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-04 04:18:38,124 - INFO - done.
+2024-12-04 04:18:38,124 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-04 04:18:41,051 - INFO - done.
+2024-12-04 04:18:41,052 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-04 04:18:41,052 - INFO - done.
+2024-12-04 04:18:41,052 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-04 04:18:41,052 - INFO - done.
+2024-12-04 04:18:42,090 - INFO - Hamiltonian features calculation run time (seconds): 1420.852172
+2024-12-04 04:18:42,091 - INFO - wrote df_eigs to file: df_eigs.2b749f51-9ea9-41c4-9f67-e9c8334478c4.bin
+2024-12-04 04:18:42,091 - INFO - deleting file fcidump.c_o_cc-pVTZ.2b749f51-9ea9-41c4-9f67-e9c8334478c4.
+2024-12-04 04:18:42,098 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-04 04:18:42,105 - INFO - this script has been running for 18.28 hours.
+2024-12-04 04:18:42,105 - INFO - supporting data file UUID: 362780fa-e430-4477-abe0-cef3e01f4bc8.
+2024-12-04 04:18:42,105 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVTZ.362780fa-e430-4477-abe0-cef3e01f4bc8.chk.
+2024-12-04 04:18:42,105 - INFO - assuming c_o_cc-pVTZ.362780fa-e430-4477-abe0-cef3e01f4bc8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 04:18:42,105 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
+2024-12-04 04:18:42,105 - INFO - problem_instance UUID: bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8
+2024-12-04 04:18:42,105 - INFO - problem_instance short name: planted_solution_0010
+2024-12-04 04:18:42,105 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 04:18:42,105 - INFO - task UUID: 7cc1ed5c-0dcb-4315-9e51-2ae94b5cdd02...
+2024-12-04 04:18:42,106 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 04:18:42,107 - INFO - attempting to process the Hamiltonian...
+2024-12-04 04:18:42,107 - INFO - number of supporting files: 1
+2024-12-04 04:18:42,107 - INFO - supporting data file UUID: eea867d0-285e-462d-94ab-15579c782be7.
+2024-12-04 04:18:42,107 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz.
+2024-12-04 04:18:42,107 - INFO - assuming fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz is an FCIDUMP file.
+2024-12-04 04:18:42,115 - INFO - number of entries in Hamiltonian_features.csv:  140
+2024-12-04 04:18:42,116 - INFO - instance_data_object_uuid eea867d0-285e-462d-94ab-15579c782be7 is already in the feature database.  Skipping it!
+2024-12-04 04:18:42,116 - INFO - parsing ../problem_instances/problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json
+2024-12-04 04:18:42,116 - INFO - problem_instance UUID: d5c7ab73-dfc1-499e-9027-601476004107
+2024-12-04 04:18:42,116 - INFO - problem_instance short name: Cu_1
+2024-12-04 04:18:42,116 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 04:18:42,116 - INFO - task UUID: 5f5fee92-5821-4d38-a54a-d204660f205f...
+2024-12-04 04:18:42,117 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 04:18:42,117 - INFO - attempting to process the Hamiltonian...
+2024-12-04 04:18:42,117 - INFO - number of supporting files: 2
+2024-12-04 04:18:42,117 - INFO - supporting data file UUID: 6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.
+2024-12-04 04:18:42,117 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu1_vdz.6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.gz.
+2024-12-04 04:18:42,117 - INFO - assuming fcidump.Cu1_vdz.6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.gz is an FCIDUMP file.
+2024-12-04 04:18:42,125 - INFO - number of entries in Hamiltonian_features.csv:  140
+2024-12-04 04:18:42,126 - INFO - instance_data_object_uuid 6facf2d4-6cb3-49b6-8b66-3bd21c1461ec is already in the feature database.  Skipping it!
+2024-12-04 04:18:42,126 - INFO - supporting data file UUID: 36737c9f-2f69-4963-91a1-daf7a2a3fcfd.
+2024-12-04 04:18:42,126 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cu1_vdz.36737c9f-2f69-4963-91a1-daf7a2a3fcfd.chk.
+2024-12-04 04:18:42,126 - INFO - assuming Cu1_vdz.36737c9f-2f69-4963-91a1-daf7a2a3fcfd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 04:18:42,126 - INFO - task UUID: 1c7f5399-8982-4daf-81a5-7cef4e4588cc...
+2024-12-04 04:18:42,127 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 04:18:42,127 - INFO - number of orbitals:  88
+2024-12-04 04:18:42,127 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 04:18:42,127 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 04:18:42,127 - INFO - moving on ...
+2024-12-04 04:18:42,127 - INFO - parsing ../problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json
+2024-12-04 04:18:42,128 - INFO - problem_instance UUID: 0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57
+2024-12-04 04:18:42,128 - INFO - problem_instance short name: p_h3_0
+2024-12-04 04:18:42,128 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 04:18:42,128 - INFO - task UUID: af399f2b-a4f8-4fec-aca2-7c126ed989a5...
+2024-12-04 04:18:42,129 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 04:18:42,129 - INFO - attempting to process the Hamiltonian...
+2024-12-04 04:18:42,129 - INFO - number of supporting files: 2
+2024-12-04 04:18:42,129 - INFO - supporting data file UUID: 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.
+2024-12-04 04:18:42,129 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz.
+2024-12-04 04:18:42,129 - INFO - assuming fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz is an FCIDUMP file.
+2024-12-04 04:18:42,137 - INFO - number of entries in Hamiltonian_features.csv:  140
+2024-12-04 04:18:42,138 - INFO - instance_data_object_uuid 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1 is already in the feature database.  Skipping it!
+2024-12-04 04:18:42,138 - INFO - supporting data file UUID: e7dafb07-2975-4414-9924-2f8037778aee.
+2024-12-04 04:18:42,138 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk.
+2024-12-04 04:18:42,138 - INFO - assuming p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 04:18:42,138 - INFO - task UUID: 819ff18a-5aad-46df-83ef-bd209e44936b...
+2024-12-04 04:18:42,139 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 04:18:42,139 - INFO - number of orbitals:  76
+2024-12-04 04:18:42,139 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 04:18:42,139 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 04:18:42,139 - INFO - moving on ...
+2024-12-04 04:18:42,139 - INFO - parsing ../problem_instances/problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json
+2024-12-04 04:18:42,139 - INFO - problem_instance UUID: 55d0ed82-0560-4448-8459-c2ba00654d9d
+2024-12-04 04:18:42,140 - INFO - problem_instance short name: FeO_0
+2024-12-04 04:18:42,140 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 04:18:42,140 - INFO - task UUID: b8344eb5-f574-4198-b917-8312240ba288...
+2024-12-04 04:18:42,141 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 04:18:42,141 - INFO - number of orbitals:  76
+2024-12-04 04:18:42,141 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 04:18:42,141 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 04:18:42,141 - INFO - moving on ...
+2024-12-04 04:18:42,141 - INFO - parsing ../problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json
+2024-12-04 04:18:42,141 - INFO - problem_instance UUID: 379781b8-5732-492e-9fca-6fad3fc3692a
+2024-12-04 04:18:42,141 - INFO - problem_instance short name: c_h3_cl_0
+2024-12-04 04:18:42,141 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 04:18:42,141 - INFO - task UUID: 0667179a-19eb-44b9-a544-dae8793fdc3f...
+2024-12-04 04:18:42,142 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 04:18:42,142 - INFO - attempting to process the Hamiltonian...
+2024-12-04 04:18:42,142 - INFO - number of supporting files: 2
+2024-12-04 04:18:42,142 - INFO - supporting data file UUID: 80298b55-8915-462f-8f20-e4332c94ed41.
+2024-12-04 04:18:42,142 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h3_cl_cc-pVDZ.80298b55-8915-462f-8f20-e4332c94ed41.gz.
+2024-12-04 04:18:42,143 - INFO - assuming fcidump.c_h3_cl_cc-pVDZ.80298b55-8915-462f-8f20-e4332c94ed41.gz is an FCIDUMP file.
+2024-12-04 04:18:42,152 - INFO - number of entries in Hamiltonian_features.csv:  140
+2024-12-04 04:18:42,152 - INFO - instance_data_object_uuid 80298b55-8915-462f-8f20-e4332c94ed41 is already in the feature database.  Skipping it!
+2024-12-04 04:18:42,152 - INFO - supporting data file UUID: a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.
+2024-12-04 04:18:42,152 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h3_cl_cc-pVDZ.a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.chk.
+2024-12-04 04:18:42,152 - INFO - assuming c_h3_cl_cc-pVDZ.a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 04:18:42,152 - INFO - task UUID: ae315bef-f3c6-4c84-93c5-0d8ab510ece3...
+2024-12-04 04:18:42,153 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 04:18:42,153 - INFO - number of orbitals:  106
+2024-12-04 04:18:42,153 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 04:18:42,153 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 04:18:42,153 - INFO - moving on ...
+2024-12-04 04:18:42,153 - INFO - parsing ../problem_instances/problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json
+2024-12-04 04:18:42,154 - INFO - problem_instance UUID: c1e4c7dd-2dc4-4dd0-889d-fb34f602965a
+2024-12-04 04:18:42,154 - INFO - problem_instance short name: Ti_0
+2024-12-04 04:18:42,154 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 04:18:42,154 - INFO - task UUID: ab61c91a-68ea-401f-a3ad-392e83ee802e...
+2024-12-04 04:18:42,155 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 04:18:42,155 - INFO - attempting to process the Hamiltonian...
+2024-12-04 04:18:42,155 - INFO - number of supporting files: 2
+2024-12-04 04:18:42,155 - INFO - supporting data file UUID: cdae3a0c-d613-4375-ab65-7088244b54ef.
+2024-12-04 04:18:42,155 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti0_vdz.cdae3a0c-d613-4375-ab65-7088244b54ef.gz.
+2024-12-04 04:18:42,155 - INFO - assuming fcidump.Ti0_vdz.cdae3a0c-d613-4375-ab65-7088244b54ef.gz is an FCIDUMP file.
+2024-12-04 04:18:42,163 - INFO - number of entries in Hamiltonian_features.csv:  140
+2024-12-04 04:18:42,164 - INFO - instance_data_object_uuid cdae3a0c-d613-4375-ab65-7088244b54ef is already in the feature database.  Skipping it!
+2024-12-04 04:18:42,164 - INFO - supporting data file UUID: 83c3df6f-5621-477f-8fad-7bddcb60c363.
+2024-12-04 04:18:42,164 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Ti0_vdz.83c3df6f-5621-477f-8fad-7bddcb60c363.chk.
+2024-12-04 04:18:42,164 - INFO - assuming Ti0_vdz.83c3df6f-5621-477f-8fad-7bddcb60c363.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 04:18:42,164 - INFO - task UUID: 0c023ffe-8453-4f5f-b29e-7863589fb191...
+2024-12-04 04:18:42,165 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 04:18:42,165 - INFO - number of orbitals:  88
+2024-12-04 04:18:42,165 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 04:18:42,165 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 04:18:42,165 - INFO - moving on ...
+2024-12-04 04:18:42,165 - INFO - parsing ../problem_instances/problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json
+2024-12-04 04:18:42,166 - INFO - problem_instance UUID: 18e1973e-d6cf-48d6-9ca4-c1af21ff7c98
+2024-12-04 04:18:42,166 - INFO - problem_instance short name: V_1
+2024-12-04 04:18:42,166 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 04:18:42,166 - INFO - task UUID: 6d0f8edd-507f-43d5-9960-9ad49532ee42...
+2024-12-04 04:18:42,167 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 04:18:42,167 - INFO - attempting to process the Hamiltonian...
+2024-12-04 04:18:42,167 - INFO - number of supporting files: 2
+2024-12-04 04:18:42,167 - INFO - supporting data file UUID: cf7aa422-2b82-4d7c-a031-8923e1fc8a41.
+2024-12-04 04:18:42,167 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V1_vdz.cf7aa422-2b82-4d7c-a031-8923e1fc8a41.gz.
+2024-12-04 04:18:42,167 - INFO - assuming fcidump.V1_vdz.cf7aa422-2b82-4d7c-a031-8923e1fc8a41.gz is an FCIDUMP file.
+2024-12-04 04:18:42,176 - INFO - number of entries in Hamiltonian_features.csv:  140
+2024-12-04 04:18:42,176 - INFO - instance_data_object_uuid cf7aa422-2b82-4d7c-a031-8923e1fc8a41 is already in the feature database.  Skipping it!
+2024-12-04 04:18:42,176 - INFO - supporting data file UUID: 722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.
+2024-12-04 04:18:42,176 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/V1_vdz.722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.chk.
+2024-12-04 04:18:42,176 - INFO - assuming V1_vdz.722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 04:18:42,176 - INFO - task UUID: 106deaf8-422f-4e06-bf25-6191abd6eecf...
+2024-12-04 04:18:42,177 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 04:18:42,177 - INFO - number of orbitals:  88
+2024-12-04 04:18:42,177 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 04:18:42,177 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 04:18:42,177 - INFO - moving on ...
+2024-12-04 04:18:42,177 - INFO - parsing ../problem_instances/problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json
+2024-12-04 04:18:42,178 - INFO - problem_instance UUID: 9bd9cde6-6daa-441a-984e-ae1c1c051e91
+2024-12-04 04:18:42,178 - INFO - problem_instance short name: n2_0
+2024-12-04 04:18:42,178 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 04:18:42,178 - INFO - task UUID: b9c35349-927d-47d5-8e0c-e054bbf4e4e0...
+2024-12-04 04:18:42,179 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 04:18:42,179 - INFO - attempting to process the Hamiltonian...
+2024-12-04 04:18:42,179 - INFO - number of supporting files: 2
+2024-12-04 04:18:42,179 - INFO - supporting data file UUID: 60c52c22-d27a-4544-8b9c-6022507611f9.
+2024-12-04 04:18:42,179 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz.
+2024-12-04 04:18:42,179 - INFO - assuming fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz is an FCIDUMP file.
+2024-12-04 04:18:42,188 - INFO - number of entries in Hamiltonian_features.csv:  140
+2024-12-04 04:18:42,188 - INFO - instance_data_object_uuid 60c52c22-d27a-4544-8b9c-6022507611f9 is already in the feature database.  Skipping it!
+2024-12-04 04:18:42,188 - INFO - supporting data file UUID: a107e4ce-0b43-437a-8c59-c2c249d1798d.
+2024-12-04 04:18:42,188 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk.
+2024-12-04 04:18:42,188 - INFO - assuming n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 04:18:42,188 - INFO - task UUID: 9eed79e4-b195-4474-b280-fe9166a7a241...
+2024-12-04 04:18:42,189 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 04:18:42,189 - INFO - number of orbitals:  110
+2024-12-04 04:18:42,189 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 04:18:42,189 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 04:18:42,190 - INFO - moving on ...
+2024-12-04 04:18:42,190 - INFO - task UUID: 666185aa-b65d-4f73-8846-ae9693388d9d...
+2024-12-04 04:18:42,191 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 04:18:42,191 - INFO - attempting to process the Hamiltonian...
+2024-12-04 04:18:42,191 - INFO - number of supporting files: 2
+2024-12-04 04:18:42,191 - INFO - supporting data file UUID: 48512c28-04a3-4e3b-b6b2-3e4b654c1887.
+2024-12-04 04:18:42,191 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVTZ.48512c28-04a3-4e3b-b6b2-3e4b654c1887.gz.
+2024-12-04 04:18:42,191 - INFO - assuming fcidump.n2_cc-pVTZ.48512c28-04a3-4e3b-b6b2-3e4b654c1887.gz is an FCIDUMP file.
+2024-12-04 04:18:42,200 - INFO - number of entries in Hamiltonian_features.csv:  140
+2024-12-04 04:18:42,200 - INFO - did NOT find instance_data_object_uuid 48512c28-04a3-4e3b-b6b2-3e4b654c1887 in database.
+2024-12-04 04:18:42,200 - INFO - Processing instance_data_object_uuid 48512c28-04a3-4e3b-b6b2-3e4b654c1887 ...
+2024-12-04 04:18:42,201 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVTZ.48512c28-04a3-4e3b-b6b2-3e4b654c1887.gz...
+2024-12-04 04:18:42,244 - INFO - Connected (version 2.0, client 0)
+2024-12-04 04:18:42,758 - INFO - Authentication (publickey) successful!
+2024-12-04 04:18:42,778 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-04 04:18:43,869 - INFO - [chan 0] sftp session closed.
+2024-12-04 04:18:43,869 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-04 04:18:43,869 - INFO - decompressing file fcidump.n2_cc-pVTZ.48512c28-04a3-4e3b-b6b2-3e4b654c1887.gz...
+2024-12-04 04:18:44,229 - INFO - this script has been running for 18.28 hours.
+2024-12-04 04:18:44,229 - INFO - ===============================================
+2024-12-04 04:18:44,229 - INFO - calculating Hamiltonian features...
+2024-12-04 04:18:44,229 - INFO - reading data from fcidump.n2_cc-pVTZ.48512c28-04a3-4e3b-b6b2-3e4b654c1887
+2024-12-04 04:18:47,465 - INFO - finished reading FCIDUMP data.
+2024-12-04 04:18:47,465 - INFO - data['NORB']: 60
+2024-12-04 04:18:47,466 - INFO - len(data['H1']): 60
+2024-12-04 04:18:47,466 - INFO - ao2mo.restore...
+2024-12-04 04:18:47,505 - INFO - done.
+2024-12-04 04:18:47,505 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-04 04:18:47,505 - INFO - done.
+2024-12-04 04:18:47,505 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-04 04:38:16,160 - INFO - done.
+2024-12-04 04:38:16,160 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-04 04:39:12,042 - INFO - done.
+2024-12-04 04:39:12,042 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-04 04:39:18,071 - INFO - done.
+2024-12-04 04:39:18,071 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-04 04:39:21,047 - INFO - done.
+2024-12-04 04:39:21,047 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-04 04:39:21,047 - INFO - done.
+2024-12-04 04:39:21,047 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-04 04:39:21,047 - INFO - done.
+2024-12-04 04:39:21,640 - INFO - Hamiltonian features calculation run time (seconds): 1237.411552
+2024-12-04 04:39:21,641 - INFO - wrote df_eigs to file: df_eigs.48512c28-04a3-4e3b-b6b2-3e4b654c1887.bin
+2024-12-04 04:39:21,641 - INFO - deleting file fcidump.n2_cc-pVTZ.48512c28-04a3-4e3b-b6b2-3e4b654c1887.
+2024-12-04 04:39:21,649 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-04 04:39:21,655 - INFO - this script has been running for 18.62 hours.
+2024-12-04 04:39:21,655 - INFO - supporting data file UUID: 5235f91b-19a0-4122-b54f-99051ccf0480.
+2024-12-04 04:39:21,655 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVTZ.5235f91b-19a0-4122-b54f-99051ccf0480.chk.
+2024-12-04 04:39:21,655 - INFO - assuming n2_cc-pVTZ.5235f91b-19a0-4122-b54f-99051ccf0480.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 04:39:21,655 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
+2024-12-04 04:39:21,655 - INFO - problem_instance UUID: e0adafc5-789e-43e6-8f9e-e718da28de3a
+2024-12-04 04:39:21,655 - INFO - problem_instance short name: planted_solution_0004
+2024-12-04 04:39:21,655 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 04:39:21,655 - INFO - task UUID: c9809448-2f3d-40d4-858d-6288a4703af4...
+2024-12-04 04:39:21,657 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 04:39:21,657 - INFO - number of orbitals:  70
+2024-12-04 04:39:21,657 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 04:39:21,657 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 04:39:21,657 - INFO - moving on ...
+2024-12-04 04:39:21,657 - INFO - parsing ../problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json
+2024-12-04 04:39:21,657 - INFO - problem_instance UUID: b8fe08a4-82fe-4636-9812-b1e0666f95b5
+2024-12-04 04:39:21,657 - INFO - problem_instance short name: Cr_0
+2024-12-04 04:39:21,657 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 04:39:21,657 - INFO - task UUID: 5d85532e-9116-48a1-9810-7925c9ed9c57...
+2024-12-04 04:39:21,658 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 04:39:21,659 - INFO - attempting to process the Hamiltonian...
+2024-12-04 04:39:21,659 - INFO - number of supporting files: 2
+2024-12-04 04:39:21,659 - INFO - supporting data file UUID: be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.
+2024-12-04 04:39:21,659 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr0_vdz.be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.gz.
+2024-12-04 04:39:21,659 - INFO - assuming fcidump.Cr0_vdz.be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.gz is an FCIDUMP file.
+2024-12-04 04:39:21,667 - INFO - number of entries in Hamiltonian_features.csv:  141
+2024-12-04 04:39:21,667 - INFO - instance_data_object_uuid be2e7f6c-ccba-45ce-a42b-bd1d828b2d18 is already in the feature database.  Skipping it!
+2024-12-04 04:39:21,667 - INFO - supporting data file UUID: 40f36526-3534-4688-8bd5-9cb9e1a8a6c8.
+2024-12-04 04:39:21,667 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cr0_vdz.40f36526-3534-4688-8bd5-9cb9e1a8a6c8.chk.
+2024-12-04 04:39:21,667 - INFO - assuming Cr0_vdz.40f36526-3534-4688-8bd5-9cb9e1a8a6c8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 04:39:21,668 - INFO - task UUID: 35b59fd4-e046-4d69-ba52-4b94a7777ac3...
+2024-12-04 04:39:21,669 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 04:39:21,669 - INFO - number of orbitals:  88
+2024-12-04 04:39:21,669 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 04:39:21,669 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 04:39:21,669 - INFO - moving on ...
+2024-12-04 04:39:21,669 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
+2024-12-04 04:39:21,669 - INFO - problem_instance UUID: 42958a3e-8b35-4992-acd8-6711848066c1
+2024-12-04 04:39:21,669 - INFO - problem_instance short name: planted_solution_0006
+2024-12-04 04:39:21,669 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 04:39:21,669 - INFO - task UUID: d28f02ba-d43f-4df9-a01a-f1e8ac326e08...
+2024-12-04 04:39:21,670 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 04:39:21,670 - INFO - attempting to process the Hamiltonian...
+2024-12-04 04:39:21,670 - INFO - number of supporting files: 1
+2024-12-04 04:39:21,670 - INFO - supporting data file UUID: a4b9a6bd-4479-44b2-b172-642f74396781.
+2024-12-04 04:39:21,670 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz.
+2024-12-04 04:39:21,670 - INFO - assuming fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz is an FCIDUMP file.
+2024-12-04 04:39:21,679 - INFO - number of entries in Hamiltonian_features.csv:  141
+2024-12-04 04:39:21,679 - INFO - instance_data_object_uuid a4b9a6bd-4479-44b2-b172-642f74396781 is already in the feature database.  Skipping it!
+2024-12-04 04:39:21,679 - INFO - parsing ../problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-04 04:39:21,679 - INFO - problem_instance UUID: c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7
+2024-12-04 04:39:21,679 - INFO - problem_instance short name: Sc_1
+2024-12-04 04:39:21,679 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 04:39:21,679 - INFO - task UUID: ca6f7678-0952-4fe4-83fe-c4455a682132...
+2024-12-04 04:39:21,681 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 04:39:21,681 - INFO - attempting to process the Hamiltonian...
+2024-12-04 04:39:21,681 - INFO - number of supporting files: 2
+2024-12-04 04:39:21,681 - INFO - supporting data file UUID: 75228927-fac3-4caf-9e09-1fdfe51098a3.
+2024-12-04 04:39:21,681 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc1_vdz.75228927-fac3-4caf-9e09-1fdfe51098a3.gz.
+2024-12-04 04:39:21,681 - INFO - assuming fcidump.Sc1_vdz.75228927-fac3-4caf-9e09-1fdfe51098a3.gz is an FCIDUMP file.
+2024-12-04 04:39:21,690 - INFO - number of entries in Hamiltonian_features.csv:  141
+2024-12-04 04:39:21,691 - INFO - instance_data_object_uuid 75228927-fac3-4caf-9e09-1fdfe51098a3 is already in the feature database.  Skipping it!
+2024-12-04 04:39:21,691 - INFO - supporting data file UUID: 5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.
+2024-12-04 04:39:21,691 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Sc1_vdz.5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.chk.
+2024-12-04 04:39:21,691 - INFO - assuming Sc1_vdz.5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 04:39:21,691 - INFO - task UUID: 10119019-eea2-45c9-a748-e206780c4235...
+2024-12-04 04:39:21,692 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 04:39:21,693 - INFO - number of orbitals:  135
+2024-12-04 04:39:21,693 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 04:39:21,693 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 04:39:21,693 - INFO - moving on ...
+2024-12-04 04:39:21,693 - INFO - task UUID: 78d5e5ba-0b2c-4cfe-92c5-f1c749150015...
+2024-12-04 04:39:21,694 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 04:39:21,694 - INFO - number of orbitals:  88
+2024-12-04 04:39:21,694 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 04:39:21,694 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 04:39:21,694 - INFO - moving on ...
+2024-12-04 04:39:21,694 - INFO - parsing ../problem_instances/problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json
+2024-12-04 04:39:21,695 - INFO - problem_instance UUID: 2e61ba35-b6b0-42b5-b3e8-d25bd83145ba
+2024-12-04 04:39:21,695 - INFO - problem_instance short name: p2_0
+2024-12-04 04:39:21,695 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 04:39:21,695 - INFO - task UUID: 084acde0-d1c7-4721-aa45-acb4832e0998...
+2024-12-04 04:39:21,696 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 04:39:21,696 - INFO - attempting to process the Hamiltonian...
+2024-12-04 04:39:21,696 - INFO - number of supporting files: 2
+2024-12-04 04:39:21,696 - INFO - supporting data file UUID: 7702bafa-2620-4d12-8ec6-e8c6246d385a.
+2024-12-04 04:39:21,696 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz.
+2024-12-04 04:39:21,696 - INFO - assuming fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz is an FCIDUMP file.
+2024-12-04 04:39:21,705 - INFO - number of entries in Hamiltonian_features.csv:  141
+2024-12-04 04:39:21,705 - INFO - instance_data_object_uuid 7702bafa-2620-4d12-8ec6-e8c6246d385a is already in the feature database.  Skipping it!
+2024-12-04 04:39:21,706 - INFO - supporting data file UUID: f08ade09-d3e1-469c-8d7f-3a6b8734e06e.
+2024-12-04 04:39:21,706 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk.
+2024-12-04 04:39:21,706 - INFO - assuming p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 04:39:21,706 - INFO - task UUID: e61df0de-0a97-4204-9fb9-3995c30d7999...
+2024-12-04 04:39:21,707 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 04:39:21,707 - INFO - number of orbitals:  118
+2024-12-04 04:39:21,707 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 04:39:21,707 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 04:39:21,707 - INFO - moving on ...
+2024-12-04 04:39:21,707 - INFO - task UUID: 23a06c81-be81-4f88-98ab-9e7030c909ef...
+2024-12-04 04:39:21,709 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 04:39:21,709 - INFO - number of orbitals:  68
+2024-12-04 04:39:21,709 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 04:39:21,709 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 04:39:21,709 - INFO - moving on ...
+2024-12-04 04:39:21,709 - INFO - parsing ../problem_instances/problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json
+2024-12-04 04:39:21,709 - INFO - problem_instance UUID: 25fd617b-8e7f-4422-9e97-cc3f6b0d3876
+2024-12-04 04:39:21,709 - INFO - problem_instance short name: h2_c_o_0
+2024-12-04 04:39:21,709 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 04:39:21,709 - INFO - task UUID: d58cb72b-e144-4164-aec0-309aaef6394c...
+2024-12-04 04:39:21,710 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 04:39:21,711 - INFO - attempting to process the Hamiltonian...
+2024-12-04 04:39:21,711 - INFO - number of supporting files: 2
+2024-12-04 04:39:21,711 - INFO - supporting data file UUID: d3d8851e-f3df-490c-975a-467933bd9fa1.
+2024-12-04 04:39:21,711 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz.
+2024-12-04 04:39:21,711 - INFO - assuming fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz is an FCIDUMP file.
+2024-12-04 04:39:21,720 - INFO - number of entries in Hamiltonian_features.csv:  141
+2024-12-04 04:39:21,720 - INFO - instance_data_object_uuid d3d8851e-f3df-490c-975a-467933bd9fa1 is already in the feature database.  Skipping it!
+2024-12-04 04:39:21,720 - INFO - supporting data file UUID: 25a78420-0b29-4de5-acdc-104aa0f0b9fb.
+2024-12-04 04:39:21,720 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk.
+2024-12-04 04:39:21,720 - INFO - assuming h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 04:39:21,720 - INFO - task UUID: ed09e1bf-40f3-4bf0-b9c7-7bb1990c5cae...
+2024-12-04 04:39:21,721 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 04:39:21,721 - INFO - number of orbitals:  88
+2024-12-04 04:39:21,721 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 04:39:21,721 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 04:39:21,721 - INFO - moving on ...
+2024-12-04 04:39:21,721 - INFO - parsing ../problem_instances/problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json
+2024-12-04 04:39:21,722 - INFO - problem_instance UUID: 6d355019-13aa-41fc-a530-31d5f968ba22
+2024-12-04 04:39:21,722 - INFO - problem_instance short name: li_h_0
+2024-12-04 04:39:21,722 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 04:39:21,722 - INFO - task UUID: 92917287-d937-410c-bb70-c1f34224fab7...
+2024-12-04 04:39:21,723 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 04:39:21,723 - INFO - attempting to process the Hamiltonian...
+2024-12-04 04:39:21,723 - INFO - number of supporting files: 2
+2024-12-04 04:39:21,723 - INFO - supporting data file UUID: 9c6f0876-5690-4391-a98c-0347d111257e.
+2024-12-04 04:39:21,723 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz.
+2024-12-04 04:39:21,723 - INFO - assuming fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz is an FCIDUMP file.
+2024-12-04 04:39:21,733 - INFO - number of entries in Hamiltonian_features.csv:  141
+2024-12-04 04:39:21,733 - INFO - instance_data_object_uuid 9c6f0876-5690-4391-a98c-0347d111257e is already in the feature database.  Skipping it!
+2024-12-04 04:39:21,733 - INFO - supporting data file UUID: 0be93350-ebd5-4fd0-bbbe-029a7cc7681b.
+2024-12-04 04:39:21,733 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk.
+2024-12-04 04:39:21,733 - INFO - assuming li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 04:39:21,733 - INFO - task UUID: 13b4bdcc-1cef-419a-92b1-156febff71d4...
+2024-12-04 04:39:21,734 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 04:39:21,734 - INFO - number of orbitals:  85
+2024-12-04 04:39:21,734 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 04:39:21,734 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 04:39:21,735 - INFO - moving on ...
+2024-12-04 04:39:21,735 - INFO - task UUID: d15db194-aa2d-4de9-8f86-fcffeb82f38b...
+2024-12-04 04:39:21,736 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 04:39:21,736 - INFO - attempting to process the Hamiltonian...
+2024-12-04 04:39:21,736 - INFO - number of supporting files: 2
+2024-12-04 04:39:21,736 - INFO - supporting data file UUID: 02d12f52-ff42-4adf-99b9-acada93cb96b.
+2024-12-04 04:39:21,736 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.gz.
+2024-12-04 04:39:21,736 - INFO - assuming fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.gz is an FCIDUMP file.
+2024-12-04 04:39:21,744 - INFO - number of entries in Hamiltonian_features.csv:  141
+2024-12-04 04:39:21,745 - INFO - instance_data_object_uuid 02d12f52-ff42-4adf-99b9-acada93cb96b is already in the feature database.  Skipping it!
+2024-12-04 04:39:21,745 - INFO - supporting data file UUID: 17337d1b-d2a5-4121-bf4a-d7236edd5c05.
+2024-12-04 04:39:21,745 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVTZ.17337d1b-d2a5-4121-bf4a-d7236edd5c05.chk.
+2024-12-04 04:39:21,745 - INFO - assuming li_h_cc-pVTZ.17337d1b-d2a5-4121-bf4a-d7236edd5c05.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 04:39:21,745 - INFO - parsing ../problem_instances/problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json
+2024-12-04 04:39:21,745 - INFO - problem_instance UUID: a14a1e28-71c5-4e23-bf6e-dd9662a6df58
+2024-12-04 04:39:21,745 - INFO - problem_instance short name: V_0
+2024-12-04 04:39:21,745 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 04:39:21,745 - INFO - task UUID: 0f0c8766-4bf5-4c1e-991a-9dafe9bc8f27...
+2024-12-04 04:39:21,746 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 04:39:21,746 - INFO - attempting to process the Hamiltonian...
+2024-12-04 04:39:21,746 - INFO - number of supporting files: 2
+2024-12-04 04:39:21,746 - INFO - supporting data file UUID: 950e31e2-142f-480b-b0d1-174381bdb64a.
+2024-12-04 04:39:21,746 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V0_vdz.950e31e2-142f-480b-b0d1-174381bdb64a.gz.
+2024-12-04 04:39:21,746 - INFO - assuming fcidump.V0_vdz.950e31e2-142f-480b-b0d1-174381bdb64a.gz is an FCIDUMP file.
+2024-12-04 04:39:21,755 - INFO - number of entries in Hamiltonian_features.csv:  141
+2024-12-04 04:39:21,755 - INFO - instance_data_object_uuid 950e31e2-142f-480b-b0d1-174381bdb64a is already in the feature database.  Skipping it!
+2024-12-04 04:39:21,755 - INFO - supporting data file UUID: 5b236de2-1bb4-442b-8519-0af6e44d857d.
+2024-12-04 04:39:21,756 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/V0_vdz.5b236de2-1bb4-442b-8519-0af6e44d857d.chk.
+2024-12-04 04:39:21,756 - INFO - assuming V0_vdz.5b236de2-1bb4-442b-8519-0af6e44d857d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 04:39:21,756 - INFO - task UUID: 338f4b6e-775c-413b-a508-9132659ebbc3...
+2024-12-04 04:39:21,757 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 04:39:21,757 - INFO - number of orbitals:  88
+2024-12-04 04:39:21,757 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 04:39:21,757 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 04:39:21,757 - INFO - moving on ...
+2024-12-04 04:39:21,757 - INFO - parsing ../problem_instances/problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json
+2024-12-04 04:39:21,757 - INFO - problem_instance UUID: 5524b5e5-adba-4322-9808-69e75e4335b2
+2024-12-04 04:39:21,757 - INFO - problem_instance short name: h3_c_o_h_0
+2024-12-04 04:39:21,757 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 04:39:21,757 - INFO - task UUID: fc3586af-0290-4a4a-81e1-422a1d331a09...
+2024-12-04 04:39:21,758 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 04:39:21,759 - INFO - attempting to process the Hamiltonian...
+2024-12-04 04:39:21,759 - INFO - number of supporting files: 2
+2024-12-04 04:39:21,759 - INFO - supporting data file UUID: 26a32758-4c43-4add-a12e-7273b2ddfd0e.
+2024-12-04 04:39:21,759 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h3_c_o_h_cc-pVDZ.26a32758-4c43-4add-a12e-7273b2ddfd0e.gz.
+2024-12-04 04:39:21,759 - INFO - assuming fcidump.h3_c_o_h_cc-pVDZ.26a32758-4c43-4add-a12e-7273b2ddfd0e.gz is an FCIDUMP file.
+2024-12-04 04:39:21,767 - INFO - number of entries in Hamiltonian_features.csv:  141
+2024-12-04 04:39:21,768 - INFO - instance_data_object_uuid 26a32758-4c43-4add-a12e-7273b2ddfd0e is already in the feature database.  Skipping it!
+2024-12-04 04:39:21,768 - INFO - supporting data file UUID: fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.
+2024-12-04 04:39:21,768 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h3_c_o_h_cc-pVDZ.fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.chk.
+2024-12-04 04:39:21,768 - INFO - assuming h3_c_o_h_cc-pVDZ.fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 04:39:21,768 - INFO - task UUID: 7ecc9a42-2b18-4179-81ec-583598fa579b...
+2024-12-04 04:39:21,769 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 04:39:21,769 - INFO - number of orbitals:  116
+2024-12-04 04:39:21,769 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 04:39:21,769 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 04:39:21,769 - INFO - moving on ...
+2024-12-04 04:39:21,770 - INFO - parsing ../problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json
+2024-12-04 04:39:21,770 - INFO - problem_instance UUID: b1c5ac4e-9b94-4e89-9557-da2026933172
+2024-12-04 04:39:21,770 - INFO - problem_instance short name: c2_h6_0
+2024-12-04 04:39:21,770 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 04:39:21,770 - INFO - task UUID: 15a25e30-cba9-4f63-80a6-ef95a8c79d41...
+2024-12-04 04:39:21,771 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 04:39:21,771 - INFO - attempting to process the Hamiltonian...
+2024-12-04 04:39:21,771 - INFO - number of supporting files: 2
+2024-12-04 04:39:21,771 - INFO - supporting data file UUID: da21513f-c490-45e2-8ce9-1c7a511ca925.
+2024-12-04 04:39:21,771 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h6_cc-pVDZ.da21513f-c490-45e2-8ce9-1c7a511ca925.gz.
+2024-12-04 04:39:21,771 - INFO - assuming fcidump.c2_h6_cc-pVDZ.da21513f-c490-45e2-8ce9-1c7a511ca925.gz is an FCIDUMP file.
+2024-12-04 04:39:21,780 - INFO - number of entries in Hamiltonian_features.csv:  141
+2024-12-04 04:39:21,780 - INFO - did NOT find instance_data_object_uuid da21513f-c490-45e2-8ce9-1c7a511ca925 in database.
+2024-12-04 04:39:21,780 - INFO - Processing instance_data_object_uuid da21513f-c490-45e2-8ce9-1c7a511ca925 ...
+2024-12-04 04:39:21,780 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h6_cc-pVDZ.da21513f-c490-45e2-8ce9-1c7a511ca925.gz...
+2024-12-04 04:39:21,824 - INFO - Connected (version 2.0, client 0)
+2024-12-04 04:39:22,362 - INFO - Authentication (publickey) successful!
+2024-12-04 04:39:22,379 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-04 04:39:25,123 - INFO - [chan 0] sftp session closed.
+2024-12-04 04:39:25,123 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-04 04:39:25,123 - INFO - decompressing file fcidump.c2_h6_cc-pVDZ.da21513f-c490-45e2-8ce9-1c7a511ca925.gz...
+2024-12-04 04:39:25,703 - INFO - this script has been running for 18.62 hours.
+2024-12-04 04:39:25,703 - INFO - ===============================================
+2024-12-04 04:39:25,703 - INFO - calculating Hamiltonian features...
+2024-12-04 04:39:25,703 - INFO - reading data from fcidump.c2_h6_cc-pVDZ.da21513f-c490-45e2-8ce9-1c7a511ca925
+2024-12-04 04:39:30,375 - INFO - finished reading FCIDUMP data.
+2024-12-04 04:39:30,375 - INFO - data['NORB']: 58
+2024-12-04 04:39:30,375 - INFO - len(data['H1']): 58
+2024-12-04 04:39:30,375 - INFO - ao2mo.restore...
+2024-12-04 04:39:30,407 - INFO - done.
+2024-12-04 04:39:30,407 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-04 04:39:30,407 - INFO - done.
+2024-12-04 04:39:30,407 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-04 05:09:19,533 - INFO - done.
+2024-12-04 05:09:19,533 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-04 05:10:48,258 - INFO - done.
+2024-12-04 05:10:48,258 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-04 05:10:58,148 - INFO - done.
+2024-12-04 05:10:58,148 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-04 05:11:00,435 - INFO - done.
+2024-12-04 05:11:00,436 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-04 05:11:00,436 - INFO - done.
+2024-12-04 05:11:00,436 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-04 05:11:00,436 - INFO - done.
+2024-12-04 05:11:01,350 - INFO - Hamiltonian features calculation run time (seconds): 1895.646618
+2024-12-04 05:11:01,350 - INFO - wrote df_eigs to file: df_eigs.da21513f-c490-45e2-8ce9-1c7a511ca925.bin
+2024-12-04 05:11:01,350 - INFO - deleting file fcidump.c2_h6_cc-pVDZ.da21513f-c490-45e2-8ce9-1c7a511ca925.
+2024-12-04 05:11:01,362 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-04 05:11:01,368 - INFO - this script has been running for 19.15 hours.
+2024-12-04 05:11:01,368 - INFO - supporting data file UUID: 3f2b2cd3-e675-403f-bea0-92e5f2a909aa.
+2024-12-04 05:11:01,368 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h6_cc-pVDZ.3f2b2cd3-e675-403f-bea0-92e5f2a909aa.chk.
+2024-12-04 05:11:01,368 - INFO - assuming c2_h6_cc-pVDZ.3f2b2cd3-e675-403f-bea0-92e5f2a909aa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 05:11:01,368 - INFO - parsing ../problem_instances/problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json
+2024-12-04 05:11:01,369 - INFO - problem_instance UUID: 13c7144d-047e-4431-8d02-0b1d14c0526b
+2024-12-04 05:11:01,369 - INFO - problem_instance short name: si_h4_0
+2024-12-04 05:11:01,369 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 05:11:01,369 - INFO - task UUID: 2eaee11d-c1a0-4d2b-b29b-a38e658572f2...
+2024-12-04 05:11:01,370 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:11:01,370 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:11:01,370 - INFO - number of supporting files: 2
+2024-12-04 05:11:01,370 - INFO - supporting data file UUID: c37edb04-5163-4d5c-a54e-df5887f0d82e.
+2024-12-04 05:11:01,370 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz.
+2024-12-04 05:11:01,370 - INFO - assuming fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz is an FCIDUMP file.
+2024-12-04 05:11:01,379 - INFO - number of entries in Hamiltonian_features.csv:  142
+2024-12-04 05:11:01,379 - INFO - instance_data_object_uuid c37edb04-5163-4d5c-a54e-df5887f0d82e is already in the feature database.  Skipping it!
+2024-12-04 05:11:01,380 - INFO - supporting data file UUID: de9aba1e-5c4d-4372-8895-d1495c7af8fa.
+2024-12-04 05:11:01,380 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk.
+2024-12-04 05:11:01,380 - INFO - assuming si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 05:11:01,380 - INFO - task UUID: 6ca72d49-425b-43f3-96e7-4067bacd0596...
+2024-12-04 05:11:01,381 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:11:01,381 - INFO - number of orbitals:  90
+2024-12-04 05:11:01,381 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 05:11:01,381 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 05:11:01,381 - INFO - moving on ...
+2024-12-04 05:11:01,381 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
+2024-12-04 05:11:01,381 - INFO - problem_instance UUID: b57eb979-5c09-4974-97b4-5862e109a1ae
+2024-12-04 05:11:01,381 - INFO - problem_instance short name: planted_solution_0008
+2024-12-04 05:11:01,381 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 05:11:01,381 - INFO - task UUID: af56de36-35aa-44b9-8eb7-b9c1e8f7d0f3...
+2024-12-04 05:11:01,382 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:11:01,383 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:11:01,383 - INFO - number of supporting files: 1
+2024-12-04 05:11:01,383 - INFO - supporting data file UUID: 44060124-8f2d-4a91-80a9-5a29f0f4f716.
+2024-12-04 05:11:01,383 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz.
+2024-12-04 05:11:01,383 - INFO - assuming fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz is an FCIDUMP file.
+2024-12-04 05:11:01,391 - INFO - number of entries in Hamiltonian_features.csv:  142
+2024-12-04 05:11:01,391 - INFO - instance_data_object_uuid 44060124-8f2d-4a91-80a9-5a29f0f4f716 is already in the feature database.  Skipping it!
+2024-12-04 05:11:01,391 - INFO - parsing ../problem_instances/problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json
+2024-12-04 05:11:01,391 - INFO - problem_instance UUID: 0b91f99e-8de5-415d-a78e-f80e45d621ca
+2024-12-04 05:11:01,391 - INFO - problem_instance short name: TiO_0
+2024-12-04 05:11:01,392 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 05:11:01,392 - INFO - task UUID: 84aa9e2d-18e6-4689-9274-28e89ef44080...
+2024-12-04 05:11:01,393 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:11:01,393 - INFO - number of orbitals:  76
+2024-12-04 05:11:01,393 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 05:11:01,393 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 05:11:01,393 - INFO - moving on ...
+2024-12-04 05:11:01,393 - INFO - parsing ../problem_instances/problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json
+2024-12-04 05:11:01,393 - INFO - problem_instance UUID: ea2e13c5-6d80-466e-bd6b-6289e10ed82b
+2024-12-04 05:11:01,393 - INFO - problem_instance short name: h_o_cl_0
+2024-12-04 05:11:01,393 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 05:11:01,393 - INFO - task UUID: bd44e482-057d-42c3-a052-cbd952fa8025...
+2024-12-04 05:11:01,394 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:11:01,394 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:11:01,395 - INFO - number of supporting files: 2
+2024-12-04 05:11:01,395 - INFO - supporting data file UUID: 95dec49b-7d4e-4889-9e31-97e21db7b329.
+2024-12-04 05:11:01,395 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz.
+2024-12-04 05:11:01,395 - INFO - assuming fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz is an FCIDUMP file.
+2024-12-04 05:11:01,403 - INFO - number of entries in Hamiltonian_features.csv:  142
+2024-12-04 05:11:01,403 - INFO - instance_data_object_uuid 95dec49b-7d4e-4889-9e31-97e21db7b329 is already in the feature database.  Skipping it!
+2024-12-04 05:11:01,403 - INFO - supporting data file UUID: aa593c42-1dff-4302-b3f6-85eb6945f108.
+2024-12-04 05:11:01,403 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk.
+2024-12-04 05:11:01,403 - INFO - assuming h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 05:11:01,403 - INFO - task UUID: fea4b4a2-64a1-45c3-a760-83aec702bdca...
+2024-12-04 05:11:01,404 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:11:01,405 - INFO - number of orbitals:  78
+2024-12-04 05:11:01,405 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 05:11:01,405 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 05:11:01,405 - INFO - moving on ...
+2024-12-04 05:11:01,405 - INFO - parsing ../problem_instances/problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json
+2024-12-04 05:11:01,405 - INFO - problem_instance UUID: 3301a356-21a9-472b-8021-f02f4d2c9eec
+2024-12-04 05:11:01,405 - INFO - problem_instance short name: li2_0
+2024-12-04 05:11:01,405 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 05:11:01,405 - INFO - task UUID: e7d3b8bd-ff6c-44f6-8a9e-b9b75396cee0...
+2024-12-04 05:11:01,406 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:11:01,406 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:11:01,406 - INFO - number of supporting files: 2
+2024-12-04 05:11:01,406 - INFO - supporting data file UUID: 243670ee-2d2e-4d90-abc1-16938a04a80b.
+2024-12-04 05:11:01,406 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz.
+2024-12-04 05:11:01,407 - INFO - assuming fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz is an FCIDUMP file.
+2024-12-04 05:11:01,415 - INFO - number of entries in Hamiltonian_features.csv:  142
+2024-12-04 05:11:01,415 - INFO - instance_data_object_uuid 243670ee-2d2e-4d90-abc1-16938a04a80b is already in the feature database.  Skipping it!
+2024-12-04 05:11:01,415 - INFO - supporting data file UUID: 948cb44e-e229-4be7-ba48-8ee73e042a6a.
+2024-12-04 05:11:01,415 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk.
+2024-12-04 05:11:01,416 - INFO - assuming li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 05:11:01,416 - INFO - task UUID: aaa24a30-ade6-44a6-b6aa-51bf54c31eef...
+2024-12-04 05:11:01,417 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:11:01,417 - INFO - number of orbitals:  110
+2024-12-04 05:11:01,417 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 05:11:01,417 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 05:11:01,417 - INFO - moving on ...
+2024-12-04 05:11:01,417 - INFO - task UUID: 410cd417-988a-4f7f-99ad-93dda7eacdcb...
+2024-12-04 05:11:01,418 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:11:01,418 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:11:01,418 - INFO - number of supporting files: 2
+2024-12-04 05:11:01,418 - INFO - supporting data file UUID: 26d2547c-96a4-400d-9528-9987ae6699b2.
+2024-12-04 05:11:01,418 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVTZ.26d2547c-96a4-400d-9528-9987ae6699b2.gz.
+2024-12-04 05:11:01,418 - INFO - assuming fcidump.li2_cc-pVTZ.26d2547c-96a4-400d-9528-9987ae6699b2.gz is an FCIDUMP file.
+2024-12-04 05:11:01,426 - INFO - number of entries in Hamiltonian_features.csv:  142
+2024-12-04 05:11:01,427 - INFO - did NOT find instance_data_object_uuid 26d2547c-96a4-400d-9528-9987ae6699b2 in database.
+2024-12-04 05:11:01,427 - INFO - Processing instance_data_object_uuid 26d2547c-96a4-400d-9528-9987ae6699b2 ...
+2024-12-04 05:11:01,427 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVTZ.26d2547c-96a4-400d-9528-9987ae6699b2.gz...
+2024-12-04 05:11:01,473 - INFO - Connected (version 2.0, client 0)
+2024-12-04 05:11:01,988 - INFO - Authentication (publickey) successful!
+2024-12-04 05:11:02,004 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-04 05:11:02,418 - INFO - [chan 0] sftp session closed.
+2024-12-04 05:11:02,419 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-04 05:11:02,419 - INFO - decompressing file fcidump.li2_cc-pVTZ.26d2547c-96a4-400d-9528-9987ae6699b2.gz...
+2024-12-04 05:11:02,630 - INFO - this script has been running for 19.15 hours.
+2024-12-04 05:11:02,630 - INFO - ===============================================
+2024-12-04 05:11:02,630 - INFO - calculating Hamiltonian features...
+2024-12-04 05:11:02,630 - INFO - reading data from fcidump.li2_cc-pVTZ.26d2547c-96a4-400d-9528-9987ae6699b2
+2024-12-04 05:11:04,420 - INFO - finished reading FCIDUMP data.
+2024-12-04 05:11:04,420 - INFO - data['NORB']: 60
+2024-12-04 05:11:04,420 - INFO - len(data['H1']): 60
+2024-12-04 05:11:04,420 - INFO - ao2mo.restore...
+2024-12-04 05:11:04,456 - INFO - done.
+2024-12-04 05:11:04,456 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-04 05:11:04,456 - INFO - done.
+2024-12-04 05:11:04,456 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-04 05:22:47,026 - INFO - done.
+2024-12-04 05:22:47,026 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-04 05:23:42,014 - INFO - done.
+2024-12-04 05:23:42,014 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-04 05:23:48,034 - INFO - done.
+2024-12-04 05:23:48,034 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-04 05:23:50,927 - INFO - done.
+2024-12-04 05:23:50,928 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-04 05:23:50,928 - INFO - done.
+2024-12-04 05:23:50,928 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-04 05:23:50,928 - INFO - done.
+2024-12-04 05:23:51,473 - INFO - Hamiltonian features calculation run time (seconds): 768.84252
+2024-12-04 05:23:51,473 - INFO - wrote df_eigs to file: df_eigs.26d2547c-96a4-400d-9528-9987ae6699b2.bin
+2024-12-04 05:23:51,473 - INFO - deleting file fcidump.li2_cc-pVTZ.26d2547c-96a4-400d-9528-9987ae6699b2.
+2024-12-04 05:23:51,477 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-04 05:23:51,483 - INFO - this script has been running for 19.36 hours.
+2024-12-04 05:23:51,483 - INFO - supporting data file UUID: e51ca409-0d43-4958-b89d-b0a3906c91d5.
+2024-12-04 05:23:51,483 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVTZ.e51ca409-0d43-4958-b89d-b0a3906c91d5.chk.
+2024-12-04 05:23:51,483 - INFO - assuming li2_cc-pVTZ.e51ca409-0d43-4958-b89d-b0a3906c91d5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 05:23:51,483 - INFO - parsing ../problem_instances/problem_instance.ru_macho.b78a10f2-ce8a-43c0-69ec-4cf666d8e85c.json
+2024-12-04 05:23:51,483 - INFO - problem_instance UUID: b78a10f2-ce8a-43c0-69ec-4cf666d8e85c
+2024-12-04 05:23:51,483 - INFO - problem_instance short name: ru_macho
+2024-12-04 05:23:51,483 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-04 05:23:51,483 - INFO - task UUID: 4357d5bb-ed2b-466a-947b-e868afb81d3d...
+2024-12-04 05:23:51,483 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 05:23:51,483 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 05:23:51,484 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 05:23:51,485 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,485 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,485 - INFO - number of supporting files: 1
+2024-12-04 05:23:51,486 - INFO - supporting data file UUID: 1dc29784-ab7f-45a1-9821-31fea4363d74.
+2024-12-04 05:23:51,486 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz.
+2024-12-04 05:23:51,486 - INFO - assuming fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz is an FCIDUMP file.
+2024-12-04 05:23:51,494 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,494 - INFO - instance_data_object_uuid 1dc29784-ab7f-45a1-9821-31fea4363d74 is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,494 - INFO - task UUID: b164af91-a758-445c-8e78-610ffd2ad795...
+2024-12-04 05:23:51,494 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 05:23:51,494 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 05:23:51,494 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 05:23:51,495 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,496 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,496 - INFO - number of supporting files: 1
+2024-12-04 05:23:51,496 - INFO - supporting data file UUID: 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.
+2024-12-04 05:23:51,496 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz.
+2024-12-04 05:23:51,496 - INFO - assuming fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz is an FCIDUMP file.
+2024-12-04 05:23:51,504 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,504 - INFO - instance_data_object_uuid 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2 is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,505 - INFO - task UUID: 28bd4997-c04c-4914-9984-0101713041fe...
+2024-12-04 05:23:51,505 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 05:23:51,505 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 05:23:51,505 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 05:23:51,506 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,506 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,507 - INFO - number of supporting files: 1
+2024-12-04 05:23:51,507 - INFO - supporting data file UUID: 587f69a8-4295-4d6d-811e-0eacfbc5f6dd.
+2024-12-04 05:23:51,507 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz.
+2024-12-04 05:23:51,507 - INFO - assuming fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz is an FCIDUMP file.
+2024-12-04 05:23:51,515 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,515 - INFO - instance_data_object_uuid 587f69a8-4295-4d6d-811e-0eacfbc5f6dd is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,515 - INFO - task UUID: dcf2b441-b297-4a89-ae18-5778ec2d674d...
+2024-12-04 05:23:51,515 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 05:23:51,515 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 05:23:51,515 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 05:23:51,516 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,517 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,517 - INFO - number of supporting files: 1
+2024-12-04 05:23:51,517 - INFO - supporting data file UUID: 46aea10c-d57f-4133-9837-3c57d474d9a2.
+2024-12-04 05:23:51,517 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz.
+2024-12-04 05:23:51,517 - INFO - assuming fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz is an FCIDUMP file.
+2024-12-04 05:23:51,525 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,525 - INFO - instance_data_object_uuid 46aea10c-d57f-4133-9837-3c57d474d9a2 is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,525 - INFO - task UUID: 6346b7fe-a4a5-4b10-a79b-706d4339923e...
+2024-12-04 05:23:51,526 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 05:23:51,526 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 05:23:51,526 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 05:23:51,527 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,527 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,527 - INFO - number of supporting files: 1
+2024-12-04 05:23:51,527 - INFO - supporting data file UUID: 496aaf89-2cdf-43cf-8b25-246e915cc8b5.
+2024-12-04 05:23:51,528 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz.
+2024-12-04 05:23:51,528 - INFO - assuming fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz is an FCIDUMP file.
+2024-12-04 05:23:51,535 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,536 - INFO - instance_data_object_uuid 496aaf89-2cdf-43cf-8b25-246e915cc8b5 is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,536 - INFO - task UUID: 68db6781-dd54-43c4-b667-7b754c4d5cdb...
+2024-12-04 05:23:51,536 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 05:23:51,536 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 05:23:51,536 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 05:23:51,537 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,538 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,538 - INFO - number of supporting files: 1
+2024-12-04 05:23:51,538 - INFO - supporting data file UUID: 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.
+2024-12-04 05:23:51,538 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz.
+2024-12-04 05:23:51,538 - INFO - assuming fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz is an FCIDUMP file.
+2024-12-04 05:23:51,546 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,546 - INFO - instance_data_object_uuid 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7 is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,546 - INFO - task UUID: d3ecd428-ee03-4d8b-aa14-af4d935781ed...
+2024-12-04 05:23:51,546 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 05:23:51,546 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 05:23:51,546 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 05:23:51,547 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,548 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,548 - INFO - number of supporting files: 1
+2024-12-04 05:23:51,548 - INFO - supporting data file UUID: e5e63f77-dbaa-431c-a53f-93c0f4c0758d.
+2024-12-04 05:23:51,548 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.4_ts_ru_macho_co2_noncan_0.2_new.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.gz.
+2024-12-04 05:23:51,548 - INFO - assuming fcidump.4_ts_ru_macho_co2_noncan_0.2_new.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.gz is an FCIDUMP file.
+2024-12-04 05:23:51,556 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,557 - INFO - instance_data_object_uuid e5e63f77-dbaa-431c-a53f-93c0f4c0758d is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,557 - INFO - task UUID: 89253c8f-0f01-4046-a138-1bada22f0a6a...
+2024-12-04 05:23:51,557 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 05:23:51,557 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 05:23:51,557 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 05:23:51,558 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,559 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,559 - INFO - number of supporting files: 1
+2024-12-04 05:23:51,559 - INFO - supporting data file UUID: d7bea809-6e34-49f8-8daf-8d728dd18268.
+2024-12-04 05:23:51,559 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz.
+2024-12-04 05:23:51,559 - INFO - assuming fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz is an FCIDUMP file.
+2024-12-04 05:23:51,567 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,567 - INFO - instance_data_object_uuid d7bea809-6e34-49f8-8daf-8d728dd18268 is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,567 - INFO - task UUID: 842d2152-2f91-4dce-b088-7ed26afb2381...
+2024-12-04 05:23:51,567 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 05:23:51,567 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 05:23:51,568 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 05:23:51,569 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,569 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,569 - INFO - number of supporting files: 1
+2024-12-04 05:23:51,569 - INFO - supporting data file UUID: 73ae455f-a729-4fac-a626-5654b03c1ef5.
+2024-12-04 05:23:51,569 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.6_ts_ru_macho_melact_noncan_0.2_new.73ae455f-a729-4fac-a626-5654b03c1ef5.gz.
+2024-12-04 05:23:51,569 - INFO - assuming fcidump.6_ts_ru_macho_melact_noncan_0.2_new.73ae455f-a729-4fac-a626-5654b03c1ef5.gz is an FCIDUMP file.
+2024-12-04 05:23:51,577 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,578 - INFO - instance_data_object_uuid 73ae455f-a729-4fac-a626-5654b03c1ef5 is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,578 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
+2024-12-04 05:23:51,578 - INFO - problem_instance UUID: 7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13
+2024-12-04 05:23:51,578 - INFO - problem_instance short name: planted_solution_0005
+2024-12-04 05:23:51,578 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 05:23:51,578 - INFO - task UUID: a41a284c-7baa-438e-9323-532091c7a78f...
+2024-12-04 05:23:51,579 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,579 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,579 - INFO - number of supporting files: 1
+2024-12-04 05:23:51,579 - INFO - supporting data file UUID: 0ddeaaab-a6ef-436b-8189-290afa6408ea.
+2024-12-04 05:23:51,579 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz.
+2024-12-04 05:23:51,579 - INFO - assuming fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz is an FCIDUMP file.
+2024-12-04 05:23:51,588 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,588 - INFO - instance_data_object_uuid 0ddeaaab-a6ef-436b-8189-290afa6408ea is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,588 - INFO - parsing ../problem_instances/problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json
+2024-12-04 05:23:51,588 - INFO - problem_instance UUID: 2140edd4-8eb3-4270-b753-278334998e3d
+2024-12-04 05:23:51,588 - INFO - problem_instance short name: CrO_0
+2024-12-04 05:23:51,588 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 05:23:51,588 - INFO - task UUID: e0101b06-dfd6-4caa-8580-a9815b225204...
+2024-12-04 05:23:51,589 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,589 - INFO - number of orbitals:  76
+2024-12-04 05:23:51,589 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 05:23:51,589 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 05:23:51,589 - INFO - moving on ...
+2024-12-04 05:23:51,590 - INFO - parsing ../problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
+2024-12-04 05:23:51,590 - INFO - problem_instance UUID: dc8bdc56-5ebd-4996-6b81-81b1a06d8c76
+2024-12-04 05:23:51,590 - INFO - problem_instance short name: blue_dimer
+2024-12-04 05:23:51,590 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-04 05:23:51,590 - INFO - task UUID: 9da97ef6-4bad-4c82-8576-9b8e539a7ba8...
+2024-12-04 05:23:51,590 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 05:23:51,590 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 05:23:51,590 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 05:23:51,591 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,592 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,592 - INFO - number of supporting files: 1
+2024-12-04 05:23:51,592 - INFO - supporting data file UUID: 46967cfc-d867-40e8-bef0-9655c46cef29.
+2024-12-04 05:23:51,592 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz.
+2024-12-04 05:23:51,592 - INFO - assuming fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz is an FCIDUMP file.
+2024-12-04 05:23:51,600 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,600 - INFO - instance_data_object_uuid 46967cfc-d867-40e8-bef0-9655c46cef29 is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,600 - INFO - task UUID: f20db1b1-86e3-4ddf-96ff-a6d37f331935...
+2024-12-04 05:23:51,600 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 05:23:51,601 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 05:23:51,601 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 05:23:51,602 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,602 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,602 - INFO - number of supporting files: 1
+2024-12-04 05:23:51,602 - INFO - supporting data file UUID: 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.
+2024-12-04 05:23:51,602 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz.
+2024-12-04 05:23:51,602 - INFO - assuming fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz is an FCIDUMP file.
+2024-12-04 05:23:51,610 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,611 - INFO - instance_data_object_uuid 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5 is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,611 - INFO - task UUID: 742be33c-0982-4b06-b324-1d86242e28d9...
+2024-12-04 05:23:51,611 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 05:23:51,611 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 05:23:51,611 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 05:23:51,612 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,613 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,613 - INFO - number of supporting files: 1
+2024-12-04 05:23:51,613 - INFO - supporting data file UUID: 7db0f859-073f-46af-9325-016a67229a4b.
+2024-12-04 05:23:51,613 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz.
+2024-12-04 05:23:51,613 - INFO - assuming fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz is an FCIDUMP file.
+2024-12-04 05:23:51,621 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,622 - INFO - instance_data_object_uuid 7db0f859-073f-46af-9325-016a67229a4b is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,622 - INFO - task UUID: 3b49563d-948a-4ecb-84a0-d3c0c2c0d217...
+2024-12-04 05:23:51,622 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 05:23:51,622 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 05:23:51,622 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 05:23:51,623 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,624 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,624 - INFO - number of supporting files: 1
+2024-12-04 05:23:51,624 - INFO - supporting data file UUID: 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.
+2024-12-04 05:23:51,624 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz.
+2024-12-04 05:23:51,624 - INFO - assuming fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz is an FCIDUMP file.
+2024-12-04 05:23:51,632 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,632 - INFO - instance_data_object_uuid 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,632 - INFO - task UUID: 950da653-13ce-4cd7-95d8-5045ab03d4bc...
+2024-12-04 05:23:51,632 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 05:23:51,632 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 05:23:51,632 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 05:23:51,634 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,634 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,634 - INFO - number of supporting files: 1
+2024-12-04 05:23:51,634 - INFO - supporting data file UUID: a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.
+2024-12-04 05:23:51,634 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz.
+2024-12-04 05:23:51,634 - INFO - assuming fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz is an FCIDUMP file.
+2024-12-04 05:23:51,643 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,643 - INFO - instance_data_object_uuid a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,643 - INFO - task UUID: 13821f5c-78a6-485c-9006-a17a234cde9f...
+2024-12-04 05:23:51,643 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 05:23:51,643 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 05:23:51,643 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 05:23:51,644 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,645 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,645 - INFO - number of supporting files: 1
+2024-12-04 05:23:51,645 - INFO - supporting data file UUID: d9707874-28d5-48b6-824e-a2e6c8753437.
+2024-12-04 05:23:51,645 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz.
+2024-12-04 05:23:51,645 - INFO - assuming fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz is an FCIDUMP file.
+2024-12-04 05:23:51,653 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,654 - INFO - instance_data_object_uuid d9707874-28d5-48b6-824e-a2e6c8753437 is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,654 - INFO - task UUID: 765594e5-44ac-41a2-89a7-f2ac03536379...
+2024-12-04 05:23:51,654 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 05:23:51,654 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 05:23:51,654 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 05:23:51,655 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,656 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,656 - INFO - number of supporting files: 1
+2024-12-04 05:23:51,656 - INFO - supporting data file UUID: 727ab190-e399-4bb6-a9b3-20ae57789bac.
+2024-12-04 05:23:51,656 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz.
+2024-12-04 05:23:51,656 - INFO - assuming fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz is an FCIDUMP file.
+2024-12-04 05:23:51,664 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,664 - INFO - instance_data_object_uuid 727ab190-e399-4bb6-a9b3-20ae57789bac is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,664 - INFO - task UUID: 858b9683-fc6c-4ebe-8c33-27f0d848f24f...
+2024-12-04 05:23:51,664 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 05:23:51,664 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 05:23:51,664 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 05:23:51,665 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,666 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,666 - INFO - number of supporting files: 1
+2024-12-04 05:23:51,666 - INFO - supporting data file UUID: e986eb83-6b9d-439e-85ca-a9b931eef4a2.
+2024-12-04 05:23:51,666 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz.
+2024-12-04 05:23:51,666 - INFO - assuming fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz is an FCIDUMP file.
+2024-12-04 05:23:51,673 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,674 - INFO - instance_data_object_uuid e986eb83-6b9d-439e-85ca-a9b931eef4a2 is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,674 - INFO - task UUID: 1a013e9f-7eab-4a1b-b486-1d9e2d99e754...
+2024-12-04 05:23:51,674 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 05:23:51,674 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 05:23:51,674 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 05:23:51,675 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,675 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,675 - INFO - number of supporting files: 1
+2024-12-04 05:23:51,675 - INFO - supporting data file UUID: 6bf3207c-664b-4ed3-8e74-82b42e277234.
+2024-12-04 05:23:51,675 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz.
+2024-12-04 05:23:51,675 - INFO - assuming fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz is an FCIDUMP file.
+2024-12-04 05:23:51,683 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,684 - INFO - instance_data_object_uuid 6bf3207c-664b-4ed3-8e74-82b42e277234 is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,684 - INFO - task UUID: 001a0d11-165a-49c5-a334-643023029f40...
+2024-12-04 05:23:51,684 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 05:23:51,684 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 05:23:51,684 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 05:23:51,685 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,685 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,686 - INFO - number of supporting files: 1
+2024-12-04 05:23:51,686 - INFO - supporting data file UUID: fb3ecfad-6450-423e-aa58-d5cddab6f0f6.
+2024-12-04 05:23:51,686 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz.
+2024-12-04 05:23:51,686 - INFO - assuming fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz is an FCIDUMP file.
+2024-12-04 05:23:51,694 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,694 - INFO - instance_data_object_uuid fb3ecfad-6450-423e-aa58-d5cddab6f0f6 is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,694 - INFO - task UUID: 1c9508e3-b9fe-44f1-ae58-c6339ef43f47...
+2024-12-04 05:23:51,695 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 05:23:51,695 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 05:23:51,695 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 05:23:51,696 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,696 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,697 - INFO - number of supporting files: 1
+2024-12-04 05:23:51,697 - INFO - supporting data file UUID: dc406285-bac1-4b99-afbf-06728b7d699b.
+2024-12-04 05:23:51,697 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz.
+2024-12-04 05:23:51,697 - INFO - assuming fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz is an FCIDUMP file.
+2024-12-04 05:23:51,704 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,705 - INFO - instance_data_object_uuid dc406285-bac1-4b99-afbf-06728b7d699b is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,705 - INFO - task UUID: 6713517a-ab65-4381-aae1-0839dcd6c1a0...
+2024-12-04 05:23:51,705 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 05:23:51,705 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 05:23:51,705 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 05:23:51,706 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,707 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,707 - INFO - number of supporting files: 1
+2024-12-04 05:23:51,707 - INFO - supporting data file UUID: af9d6a83-7898-4c13-80eb-a83a533ebf2d.
+2024-12-04 05:23:51,707 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz.
+2024-12-04 05:23:51,707 - INFO - assuming fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz is an FCIDUMP file.
+2024-12-04 05:23:51,715 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,715 - INFO - instance_data_object_uuid af9d6a83-7898-4c13-80eb-a83a533ebf2d is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,715 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
+2024-12-04 05:23:51,716 - INFO - problem_instance UUID: 3d3b9e8a-7842-4ca1-bd82-eddb9804972d
+2024-12-04 05:23:51,716 - INFO - problem_instance short name: planted_solution_0001
+2024-12-04 05:23:51,716 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 05:23:51,716 - INFO - task UUID: be3812d3-5975-4736-8a23-96d64e50e66a...
+2024-12-04 05:23:51,717 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,717 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,717 - INFO - number of supporting files: 1
+2024-12-04 05:23:51,717 - INFO - supporting data file UUID: 3add17d8-cb86-4ae5-8474-96d272269d80.
+2024-12-04 05:23:51,717 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz.
+2024-12-04 05:23:51,717 - INFO - assuming fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz is an FCIDUMP file.
+2024-12-04 05:23:51,725 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,726 - INFO - instance_data_object_uuid 3add17d8-cb86-4ae5-8474-96d272269d80 is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,726 - INFO - parsing ../problem_instances/problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
+2024-12-04 05:23:51,726 - INFO - problem_instance UUID: 664ec8e4-09d5-41cc-6266-ddb26219366f
+2024-12-04 05:23:51,726 - INFO - problem_instance short name: mo_n2
+2024-12-04 05:23:51,726 - INFO - contains 4 associated tasks (Hamiltonians).
+2024-12-04 05:23:51,726 - INFO - task UUID: 00ba4917-d66a-4335-819f-43390dfc9929...
+2024-12-04 05:23:51,726 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 05:23:51,726 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 05:23:51,726 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 05:23:51,728 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,728 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,728 - INFO - number of supporting files: 1
+2024-12-04 05:23:51,728 - INFO - supporting data file UUID: 23aa47ca-9afe-4086-bd97-75de310e033e.
+2024-12-04 05:23:51,729 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz.
+2024-12-04 05:23:51,729 - INFO - assuming fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz is an FCIDUMP file.
+2024-12-04 05:23:51,736 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,736 - INFO - instance_data_object_uuid 23aa47ca-9afe-4086-bd97-75de310e033e is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,736 - INFO - task UUID: b9cc699a-80f8-4280-9731-23dee4d5a6a5...
+2024-12-04 05:23:51,736 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 05:23:51,737 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 05:23:51,737 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 05:23:51,738 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,738 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,738 - INFO - number of supporting files: 1
+2024-12-04 05:23:51,738 - INFO - supporting data file UUID: e10bd99a-435c-41cd-84f1-41bd67890fc7.
+2024-12-04 05:23:51,738 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.gz.
+2024-12-04 05:23:51,738 - INFO - assuming fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.gz is an FCIDUMP file.
+2024-12-04 05:23:51,747 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,747 - INFO - instance_data_object_uuid e10bd99a-435c-41cd-84f1-41bd67890fc7 is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,747 - INFO - task UUID: dfd78a05-437d-4667-88d7-7e2a3384b816...
+2024-12-04 05:23:51,747 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 05:23:51,747 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 05:23:51,747 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 05:23:51,748 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,749 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,749 - INFO - number of supporting files: 1
+2024-12-04 05:23:51,749 - INFO - supporting data file UUID: b71baf3c-d5f0-4f8d-aead-648ba69a058e.
+2024-12-04 05:23:51,749 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.gz.
+2024-12-04 05:23:51,749 - INFO - assuming fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.gz is an FCIDUMP file.
+2024-12-04 05:23:51,757 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,757 - INFO - instance_data_object_uuid b71baf3c-d5f0-4f8d-aead-648ba69a058e is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,757 - INFO - task UUID: 35c1aee4-4ef3-4e18-bc2a-377cf45e8fa1...
+2024-12-04 05:23:51,757 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 05:23:51,758 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 05:23:51,758 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 05:23:51,759 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,759 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,759 - INFO - number of supporting files: 1
+2024-12-04 05:23:51,759 - INFO - supporting data file UUID: 77c12db8-c32e-4f88-8552-9762a0fff763.
+2024-12-04 05:23:51,759 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz.
+2024-12-04 05:23:51,759 - INFO - assuming fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz is an FCIDUMP file.
+2024-12-04 05:23:51,767 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,768 - INFO - instance_data_object_uuid 77c12db8-c32e-4f88-8552-9762a0fff763 is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,768 - INFO - parsing ../problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json
+2024-12-04 05:23:51,768 - INFO - problem_instance UUID: edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76
+2024-12-04 05:23:51,768 - INFO - problem_instance short name: na2_0
+2024-12-04 05:23:51,768 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 05:23:51,768 - INFO - task UUID: 4fb7e994-8e7a-4acd-86d4-bb52db824cfc...
+2024-12-04 05:23:51,769 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,769 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,769 - INFO - number of supporting files: 2
+2024-12-04 05:23:51,769 - INFO - supporting data file UUID: 4ceb8edc-937e-4cb6-9e42-51b6760b2557.
+2024-12-04 05:23:51,769 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz.
+2024-12-04 05:23:51,769 - INFO - assuming fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz is an FCIDUMP file.
+2024-12-04 05:23:51,777 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,778 - INFO - instance_data_object_uuid 4ceb8edc-937e-4cb6-9e42-51b6760b2557 is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,778 - INFO - supporting data file UUID: 2014a3d7-1779-4d85-810f-ab908557987f.
+2024-12-04 05:23:51,778 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk.
+2024-12-04 05:23:51,778 - INFO - assuming na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 05:23:51,778 - INFO - task UUID: f96de7fe-5c88-4083-8c48-72bc094cccfd...
+2024-12-04 05:23:51,779 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,779 - INFO - number of orbitals:  118
+2024-12-04 05:23:51,779 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 05:23:51,779 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 05:23:51,779 - INFO - moving on ...
+2024-12-04 05:23:51,779 - INFO - task UUID: 620e9ff4-07bf-4767-9237-d39aa659b8e5...
+2024-12-04 05:23:51,780 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,780 - INFO - number of orbitals:  68
+2024-12-04 05:23:51,780 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 05:23:51,780 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 05:23:51,780 - INFO - moving on ...
+2024-12-04 05:23:51,781 - INFO - parsing ../problem_instances/problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json
+2024-12-04 05:23:51,781 - INFO - problem_instance UUID: 9823b0dd-87b6-4793-9741-e8cbcf2b50c0
+2024-12-04 05:23:51,781 - INFO - problem_instance short name: Ti_1
+2024-12-04 05:23:51,781 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 05:23:51,781 - INFO - task UUID: 2cd76a23-0514-458a-b588-94e2d10564d3...
+2024-12-04 05:23:51,782 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,782 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,782 - INFO - number of supporting files: 2
+2024-12-04 05:23:51,782 - INFO - supporting data file UUID: 760e312c-9982-486d-b50e-d9acb003aedc.
+2024-12-04 05:23:51,782 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti1_vdz.760e312c-9982-486d-b50e-d9acb003aedc.gz.
+2024-12-04 05:23:51,782 - INFO - assuming fcidump.Ti1_vdz.760e312c-9982-486d-b50e-d9acb003aedc.gz is an FCIDUMP file.
+2024-12-04 05:23:51,790 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,790 - INFO - instance_data_object_uuid 760e312c-9982-486d-b50e-d9acb003aedc is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,790 - INFO - supporting data file UUID: c4414ea6-320e-4c98-89ef-cc16d7932fd7.
+2024-12-04 05:23:51,790 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Ti1_vdz.c4414ea6-320e-4c98-89ef-cc16d7932fd7.chk.
+2024-12-04 05:23:51,791 - INFO - assuming Ti1_vdz.c4414ea6-320e-4c98-89ef-cc16d7932fd7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 05:23:51,791 - INFO - task UUID: c7049602-5460-4277-8148-d9c66012f8f0...
+2024-12-04 05:23:51,792 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,792 - INFO - number of orbitals:  88
+2024-12-04 05:23:51,792 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 05:23:51,792 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 05:23:51,792 - INFO - moving on ...
+2024-12-04 05:23:51,792 - INFO - parsing ../problem_instances/problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
+2024-12-04 05:23:51,792 - INFO - problem_instance UUID: cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8
+2024-12-04 05:23:51,792 - INFO - problem_instance short name: mn_mono
+2024-12-04 05:23:51,792 - INFO - contains 8 associated tasks (Hamiltonians).
+2024-12-04 05:23:51,792 - INFO - task UUID: de3ea361-c2d3-4ab6-add4-ccd43cea6aa8...
+2024-12-04 05:23:51,792 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 05:23:51,792 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 05:23:51,792 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 05:23:51,793 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,794 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,794 - INFO - number of supporting files: 1
+2024-12-04 05:23:51,794 - INFO - supporting data file UUID: 68af0b80-3d27-4aba-84f9-bcdd30a9255b.
+2024-12-04 05:23:51,794 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz.
+2024-12-04 05:23:51,794 - INFO - assuming fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz is an FCIDUMP file.
+2024-12-04 05:23:51,802 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,803 - INFO - instance_data_object_uuid 68af0b80-3d27-4aba-84f9-bcdd30a9255b is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,803 - INFO - task UUID: 6c39d3a7-c71a-4049-a8c7-3a3a4b61d8da...
+2024-12-04 05:23:51,803 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 05:23:51,803 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 05:23:51,803 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 05:23:51,804 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,804 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,805 - INFO - number of supporting files: 1
+2024-12-04 05:23:51,805 - INFO - supporting data file UUID: 28a7820f-63fe-4920-aeec-a7ffe7e55d83.
+2024-12-04 05:23:51,805 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz.
+2024-12-04 05:23:51,805 - INFO - assuming fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz is an FCIDUMP file.
+2024-12-04 05:23:51,813 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,813 - INFO - instance_data_object_uuid 28a7820f-63fe-4920-aeec-a7ffe7e55d83 is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,813 - INFO - task UUID: 1ade03f3-06b1-4e95-b271-fea5a6343829...
+2024-12-04 05:23:51,813 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 05:23:51,813 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 05:23:51,813 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 05:23:51,814 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,815 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,815 - INFO - number of supporting files: 1
+2024-12-04 05:23:51,815 - INFO - supporting data file UUID: f738fcd6-7ddc-4d70-8ff9-4019e3718b04.
+2024-12-04 05:23:51,815 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz.
+2024-12-04 05:23:51,815 - INFO - assuming fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz is an FCIDUMP file.
+2024-12-04 05:23:51,823 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,823 - INFO - instance_data_object_uuid f738fcd6-7ddc-4d70-8ff9-4019e3718b04 is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,823 - INFO - task UUID: ff0da1e2-2c76-4589-aefa-c13bb1a1ef8f...
+2024-12-04 05:23:51,823 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 05:23:51,823 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 05:23:51,823 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 05:23:51,825 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,825 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,825 - INFO - number of supporting files: 1
+2024-12-04 05:23:51,825 - INFO - supporting data file UUID: 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.
+2024-12-04 05:23:51,825 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz.
+2024-12-04 05:23:51,825 - INFO - assuming fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz is an FCIDUMP file.
+2024-12-04 05:23:51,834 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,834 - INFO - instance_data_object_uuid 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,834 - INFO - task UUID: a9c90f98-6557-44d2-9ca0-0c9122f4080c...
+2024-12-04 05:23:51,834 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 05:23:51,834 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 05:23:51,834 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 05:23:51,835 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,836 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,836 - INFO - number of supporting files: 1
+2024-12-04 05:23:51,836 - INFO - supporting data file UUID: 027490ba-34f9-4340-89ab-27fd110d2821.
+2024-12-04 05:23:51,836 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz.
+2024-12-04 05:23:51,836 - INFO - assuming fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz is an FCIDUMP file.
+2024-12-04 05:23:51,843 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,844 - INFO - instance_data_object_uuid 027490ba-34f9-4340-89ab-27fd110d2821 is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,844 - INFO - task UUID: a16168e2-98cd-430d-a180-84f64b4d5e75...
+2024-12-04 05:23:51,844 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 05:23:51,844 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 05:23:51,844 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 05:23:51,845 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,845 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,846 - INFO - number of supporting files: 1
+2024-12-04 05:23:51,846 - INFO - supporting data file UUID: bae2da57-6a69-483e-95bc-b77f72ebfba8.
+2024-12-04 05:23:51,846 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz.
+2024-12-04 05:23:51,846 - INFO - assuming fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz is an FCIDUMP file.
+2024-12-04 05:23:51,853 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,853 - INFO - instance_data_object_uuid bae2da57-6a69-483e-95bc-b77f72ebfba8 is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,854 - INFO - task UUID: 590c2f0b-964b-4d09-96ad-101a9be59cab...
+2024-12-04 05:23:51,854 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 05:23:51,854 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 05:23:51,854 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 05:23:51,855 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,855 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,855 - INFO - number of supporting files: 1
+2024-12-04 05:23:51,855 - INFO - supporting data file UUID: 72343006-774e-4192-b481-fa840ed25573.
+2024-12-04 05:23:51,855 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz.
+2024-12-04 05:23:51,856 - INFO - assuming fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz is an FCIDUMP file.
+2024-12-04 05:23:51,863 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,864 - INFO - instance_data_object_uuid 72343006-774e-4192-b481-fa840ed25573 is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,864 - INFO - task UUID: 6e617348-d0b3-4b6d-9923-ea54ba5cf751...
+2024-12-04 05:23:51,864 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 05:23:51,864 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 05:23:51,864 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 05:23:51,865 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,865 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,865 - INFO - number of supporting files: 1
+2024-12-04 05:23:51,865 - INFO - supporting data file UUID: ea55abec-8253-445d-85fa-914948b5e5a5.
+2024-12-04 05:23:51,866 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz.
+2024-12-04 05:23:51,866 - INFO - assuming fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz is an FCIDUMP file.
+2024-12-04 05:23:51,874 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,874 - INFO - instance_data_object_uuid ea55abec-8253-445d-85fa-914948b5e5a5 is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,874 - INFO - parsing ../problem_instances/problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json
+2024-12-04 05:23:51,874 - INFO - problem_instance UUID: 586ce6a9-1876-459e-9b6c-be8bb1c4d1a5
+2024-12-04 05:23:51,874 - INFO - problem_instance short name: h_cl_0
+2024-12-04 05:23:51,874 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 05:23:51,874 - INFO - task UUID: fa3bc2a8-8067-4088-909a-2ddfa655ebfb...
+2024-12-04 05:23:51,876 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,876 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,876 - INFO - number of supporting files: 2
+2024-12-04 05:23:51,876 - INFO - supporting data file UUID: 5373214f-f344-4bdb-8840-5acf3b4c07c2.
+2024-12-04 05:23:51,876 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz.
+2024-12-04 05:23:51,876 - INFO - assuming fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz is an FCIDUMP file.
+2024-12-04 05:23:51,884 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,884 - INFO - instance_data_object_uuid 5373214f-f344-4bdb-8840-5acf3b4c07c2 is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,884 - INFO - supporting data file UUID: 9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.
+2024-12-04 05:23:51,884 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk.
+2024-12-04 05:23:51,884 - INFO - assuming h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 05:23:51,884 - INFO - task UUID: 8f39fc4f-91dc-4f67-ab5c-00e8ffc866c4...
+2024-12-04 05:23:51,885 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,885 - INFO - number of orbitals:  89
+2024-12-04 05:23:51,885 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 05:23:51,885 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 05:23:51,885 - INFO - moving on ...
+2024-12-04 05:23:51,885 - INFO - task UUID: f0637f33-3c53-4f01-8cf7-cfd9c6f39a51...
+2024-12-04 05:23:51,886 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,887 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,887 - INFO - number of supporting files: 2
+2024-12-04 05:23:51,887 - INFO - supporting data file UUID: 9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.
+2024-12-04 05:23:51,887 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVTZ.9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.gz.
+2024-12-04 05:23:51,887 - INFO - assuming fcidump.h_cl_cc-pVTZ.9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.gz is an FCIDUMP file.
+2024-12-04 05:23:51,895 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,895 - INFO - instance_data_object_uuid 9ef07114-7e1a-4eba-a9ac-2c71c5fd518a is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,895 - INFO - supporting data file UUID: 438599fa-dfe3-43b1-b0d9-e3d94412d2bb.
+2024-12-04 05:23:51,895 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVTZ.438599fa-dfe3-43b1-b0d9-e3d94412d2bb.chk.
+2024-12-04 05:23:51,895 - INFO - assuming h_cl_cc-pVTZ.438599fa-dfe3-43b1-b0d9-e3d94412d2bb.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 05:23:51,895 - INFO - parsing ../problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json
+2024-12-04 05:23:51,895 - INFO - problem_instance UUID: a0a07bfe-aac2-4d61-9425-009953899b3b
+2024-12-04 05:23:51,896 - INFO - problem_instance short name: si_h2_singlet_0
+2024-12-04 05:23:51,896 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 05:23:51,896 - INFO - task UUID: 240f7830-f4e1-4301-b0af-ab8936851796...
+2024-12-04 05:23:51,897 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,897 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,897 - INFO - number of supporting files: 2
+2024-12-04 05:23:51,897 - INFO - supporting data file UUID: 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.
+2024-12-04 05:23:51,897 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz.
+2024-12-04 05:23:51,897 - INFO - assuming fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz is an FCIDUMP file.
+2024-12-04 05:23:51,905 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,906 - INFO - instance_data_object_uuid 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,906 - INFO - supporting data file UUID: d08c3329-01e1-46ce-b57b-25dfe315271e.
+2024-12-04 05:23:51,906 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk.
+2024-12-04 05:23:51,906 - INFO - assuming si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 05:23:51,906 - INFO - task UUID: 50de76ad-110a-4c09-836a-64cc60c87f9a...
+2024-12-04 05:23:51,907 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,907 - INFO - number of orbitals:  119
+2024-12-04 05:23:51,907 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 05:23:51,907 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 05:23:51,907 - INFO - moving on ...
+2024-12-04 05:23:51,907 - INFO - task UUID: 5e1dcd34-1373-4f34-b9df-d738a8cf4db6...
+2024-12-04 05:23:51,908 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,908 - INFO - number of orbitals:  62
+2024-12-04 05:23:51,908 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 05:23:51,908 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 05:23:51,908 - INFO - moving on ...
+2024-12-04 05:23:51,908 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
+2024-12-04 05:23:51,909 - INFO - problem_instance UUID: 3aaf0bb4-b412-4746-922a-c380b4024d00
+2024-12-04 05:23:51,909 - INFO - problem_instance short name: planted_solution_0007
+2024-12-04 05:23:51,909 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 05:23:51,909 - INFO - task UUID: d3c058ec-9b13-4a9a-aba0-d3f19091c47b...
+2024-12-04 05:23:51,910 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,910 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,910 - INFO - number of supporting files: 1
+2024-12-04 05:23:51,910 - INFO - supporting data file UUID: c594d63e-29c7-462a-b385-f70c6d7d8350.
+2024-12-04 05:23:51,910 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz.
+2024-12-04 05:23:51,910 - INFO - assuming fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz is an FCIDUMP file.
+2024-12-04 05:23:51,918 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,919 - INFO - instance_data_object_uuid c594d63e-29c7-462a-b385-f70c6d7d8350 is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,919 - INFO - parsing ../problem_instances/problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json
+2024-12-04 05:23:51,919 - INFO - problem_instance UUID: 11c8be98-d9c9-40ea-8d88-ea8c555028f6
+2024-12-04 05:23:51,919 - INFO - problem_instance short name: Mn_1
+2024-12-04 05:23:51,919 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 05:23:51,919 - INFO - task UUID: 9d82f7d4-165d-4499-8add-361a770d1d44...
+2024-12-04 05:23:51,920 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,920 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,920 - INFO - number of supporting files: 2
+2024-12-04 05:23:51,920 - INFO - supporting data file UUID: 51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.
+2024-12-04 05:23:51,920 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn1_vdz.51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.gz.
+2024-12-04 05:23:51,920 - INFO - assuming fcidump.Mn1_vdz.51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.gz is an FCIDUMP file.
+2024-12-04 05:23:51,928 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,928 - INFO - instance_data_object_uuid 51fac1c9-e29a-4033-b3d3-9cc37f64b4d4 is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,928 - INFO - supporting data file UUID: d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.
+2024-12-04 05:23:51,929 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Mn1_vdz.d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.chk.
+2024-12-04 05:23:51,929 - INFO - assuming Mn1_vdz.d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 05:23:51,929 - INFO - task UUID: 29eecba9-3d4d-4672-8b19-475f53b2f1be...
+2024-12-04 05:23:51,930 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,930 - INFO - number of orbitals:  88
+2024-12-04 05:23:51,930 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 05:23:51,930 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 05:23:51,930 - INFO - moving on ...
+2024-12-04 05:23:51,930 - INFO - parsing ../problem_instances/problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json
+2024-12-04 05:23:51,930 - INFO - problem_instance UUID: bc202949-d76c-4962-b937-5c12b298b8b4
+2024-12-04 05:23:51,930 - INFO - problem_instance short name: Mn_0
+2024-12-04 05:23:51,931 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 05:23:51,931 - INFO - task UUID: 289f5dfe-e6d5-48a3-a6ae-25088321d3c6...
+2024-12-04 05:23:51,932 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,932 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,932 - INFO - number of supporting files: 2
+2024-12-04 05:23:51,932 - INFO - supporting data file UUID: a83413fb-96e3-466e-910b-6d4bab7cdf1d.
+2024-12-04 05:23:51,932 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn0_vdz.a83413fb-96e3-466e-910b-6d4bab7cdf1d.gz.
+2024-12-04 05:23:51,932 - INFO - assuming fcidump.Mn0_vdz.a83413fb-96e3-466e-910b-6d4bab7cdf1d.gz is an FCIDUMP file.
+2024-12-04 05:23:51,940 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,940 - INFO - instance_data_object_uuid a83413fb-96e3-466e-910b-6d4bab7cdf1d is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,940 - INFO - supporting data file UUID: da9344cd-a191-40aa-a0bd-726e7200facf.
+2024-12-04 05:23:51,940 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Mn0_vdz.da9344cd-a191-40aa-a0bd-726e7200facf.chk.
+2024-12-04 05:23:51,940 - INFO - assuming Mn0_vdz.da9344cd-a191-40aa-a0bd-726e7200facf.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 05:23:51,940 - INFO - task UUID: 24f12fad-130e-44fc-8b07-bc26c5a3d878...
+2024-12-04 05:23:51,941 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,942 - INFO - number of orbitals:  88
+2024-12-04 05:23:51,942 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 05:23:51,942 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 05:23:51,942 - INFO - moving on ...
+2024-12-04 05:23:51,942 - INFO - parsing ../problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json
+2024-12-04 05:23:51,942 - INFO - problem_instance UUID: 3f141f05-532b-478d-b38a-2ae07baadc88
+2024-12-04 05:23:51,942 - INFO - problem_instance short name: na_cl_0
+2024-12-04 05:23:51,942 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 05:23:51,942 - INFO - task UUID: da831b60-89ce-4c01-96f9-c9f8a4512aab...
+2024-12-04 05:23:51,943 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,943 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,943 - INFO - number of supporting files: 2
+2024-12-04 05:23:51,943 - INFO - supporting data file UUID: cd31956d-bef5-4112-9959-510170644e72.
+2024-12-04 05:23:51,943 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz.
+2024-12-04 05:23:51,943 - INFO - assuming fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz is an FCIDUMP file.
+2024-12-04 05:23:51,951 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,951 - INFO - instance_data_object_uuid cd31956d-bef5-4112-9959-510170644e72 is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,951 - INFO - supporting data file UUID: 54f78447-2f62-48c7-a584-037808c4e08c.
+2024-12-04 05:23:51,951 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk.
+2024-12-04 05:23:51,951 - INFO - assuming na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 05:23:51,951 - INFO - task UUID: a2f9649f-0f47-4a5d-a6a7-b0bebc848797...
+2024-12-04 05:23:51,952 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,952 - INFO - number of orbitals:  118
+2024-12-04 05:23:51,952 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 05:23:51,952 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 05:23:51,952 - INFO - moving on ...
+2024-12-04 05:23:51,952 - INFO - task UUID: 01ec60f7-d38a-4c33-a498-659a388e10ee...
+2024-12-04 05:23:51,953 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,953 - INFO - number of orbitals:  68
+2024-12-04 05:23:51,953 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 05:23:51,953 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 05:23:51,953 - INFO - moving on ...
+2024-12-04 05:23:51,953 - INFO - parsing ../problem_instances/problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json
+2024-12-04 05:23:51,954 - INFO - problem_instance UUID: f90280cc-c860-4ff1-a9ec-4841cec989f7
+2024-12-04 05:23:51,954 - INFO - problem_instance short name: c_s_0
+2024-12-04 05:23:51,954 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 05:23:51,954 - INFO - task UUID: 886855d3-f1a7-4004-a736-417360e81d0a...
+2024-12-04 05:23:51,954 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,955 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,955 - INFO - number of supporting files: 2
+2024-12-04 05:23:51,955 - INFO - supporting data file UUID: 1c5f7390-3d26-4730-addd-b0fbd7591169.
+2024-12-04 05:23:51,955 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz.
+2024-12-04 05:23:51,955 - INFO - assuming fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz is an FCIDUMP file.
+2024-12-04 05:23:51,962 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,963 - INFO - instance_data_object_uuid 1c5f7390-3d26-4730-addd-b0fbd7591169 is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,963 - INFO - supporting data file UUID: 402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.
+2024-12-04 05:23:51,963 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk.
+2024-12-04 05:23:51,963 - INFO - assuming c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 05:23:51,963 - INFO - task UUID: 57830810-1133-4c19-9a19-30183dd86a9f...
+2024-12-04 05:23:51,964 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,964 - INFO - number of orbitals:  64
+2024-12-04 05:23:51,964 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 05:23:51,964 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 05:23:51,964 - INFO - moving on ...
+2024-12-04 05:23:51,964 - INFO - parsing ../problem_instances/problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json
+2024-12-04 05:23:51,964 - INFO - problem_instance UUID: 886ad5bf-d487-48c8-b08c-c9f82b84ed5d
+2024-12-04 05:23:51,964 - INFO - problem_instance short name: CuO_0
+2024-12-04 05:23:51,964 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 05:23:51,964 - INFO - task UUID: 37e1f17b-384d-423d-860b-c75b9dcff951...
+2024-12-04 05:23:51,965 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,966 - INFO - number of orbitals:  76
+2024-12-04 05:23:51,966 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 05:23:51,966 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 05:23:51,966 - INFO - moving on ...
+2024-12-04 05:23:51,966 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
+2024-12-04 05:23:51,966 - INFO - problem_instance UUID: 8db449b1-265b-4a66-b965-a2b4833a88d1
+2024-12-04 05:23:51,966 - INFO - problem_instance short name: planted_solution_0009
+2024-12-04 05:23:51,966 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 05:23:51,966 - INFO - task UUID: 8f373cb0-952d-48c6-a871-8a10e52e7c19...
+2024-12-04 05:23:51,967 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,967 - INFO - number of orbitals:  69
+2024-12-04 05:23:51,967 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 05:23:51,967 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 05:23:51,967 - INFO - moving on ...
+2024-12-04 05:23:51,967 - INFO - parsing ../problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json
+2024-12-04 05:23:51,967 - INFO - problem_instance UUID: e2212cdf-adef-454a-b218-05041d723c55
+2024-12-04 05:23:51,967 - INFO - problem_instance short name: MnO_0
+2024-12-04 05:23:51,967 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 05:23:51,968 - INFO - task UUID: f0ee8150-86e2-4f9e-ae35-95af38f3c69e...
+2024-12-04 05:23:51,968 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,969 - INFO - number of orbitals:  76
+2024-12-04 05:23:51,969 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 05:23:51,969 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 05:23:51,969 - INFO - moving on ...
+2024-12-04 05:23:51,969 - INFO - parsing ../problem_instances/problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json
+2024-12-04 05:23:51,969 - INFO - problem_instance UUID: 67f72316-2262-44fb-8c0a-e159e1cd0cf0
+2024-12-04 05:23:51,969 - INFO - problem_instance short name: Sc_0
+2024-12-04 05:23:51,969 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 05:23:51,969 - INFO - task UUID: fb87d637-aaab-4e8f-8898-4ecca8bd0fe0...
+2024-12-04 05:23:51,970 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,970 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,970 - INFO - number of supporting files: 2
+2024-12-04 05:23:51,970 - INFO - supporting data file UUID: 9da0b1fb-c6a5-4da5-b390-3920e3c26154.
+2024-12-04 05:23:51,970 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc0_vdz.9da0b1fb-c6a5-4da5-b390-3920e3c26154.gz.
+2024-12-04 05:23:51,970 - INFO - assuming fcidump.Sc0_vdz.9da0b1fb-c6a5-4da5-b390-3920e3c26154.gz is an FCIDUMP file.
+2024-12-04 05:23:51,978 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,978 - INFO - instance_data_object_uuid 9da0b1fb-c6a5-4da5-b390-3920e3c26154 is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,978 - INFO - supporting data file UUID: 11066a5f-4cab-41ed-9bcf-bc34a77d52c6.
+2024-12-04 05:23:51,978 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Sc0_vdz.11066a5f-4cab-41ed-9bcf-bc34a77d52c6.chk.
+2024-12-04 05:23:51,978 - INFO - assuming Sc0_vdz.11066a5f-4cab-41ed-9bcf-bc34a77d52c6.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 05:23:51,978 - INFO - task UUID: 96c6a0d7-8a1e-4189-a934-833b80ade346...
+2024-12-04 05:23:51,979 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,980 - INFO - number of orbitals:  135
+2024-12-04 05:23:51,980 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 05:23:51,980 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 05:23:51,980 - INFO - moving on ...
+2024-12-04 05:23:51,980 - INFO - task UUID: dc1da839-0ccc-434c-bf9c-a3874ffc3b1c...
+2024-12-04 05:23:51,981 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,981 - INFO - number of orbitals:  88
+2024-12-04 05:23:51,981 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 05:23:51,981 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 05:23:51,981 - INFO - moving on ...
+2024-12-04 05:23:51,981 - INFO - parsing ../problem_instances/problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json
+2024-12-04 05:23:51,981 - INFO - problem_instance UUID: 0ca102a7-dad4-4d42-8c73-9acfa45378d7
+2024-12-04 05:23:51,981 - INFO - problem_instance short name: c2_h2_0
+2024-12-04 05:23:51,981 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 05:23:51,981 - INFO - task UUID: 2761e36e-f001-42af-8086-f507b5643ec8...
+2024-12-04 05:23:51,982 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,982 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,982 - INFO - number of supporting files: 2
+2024-12-04 05:23:51,982 - INFO - supporting data file UUID: 5b507b3d-b6fc-4e13-9586-06113819d99f.
+2024-12-04 05:23:51,982 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz.
+2024-12-04 05:23:51,982 - INFO - assuming fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz is an FCIDUMP file.
+2024-12-04 05:23:51,990 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:51,990 - INFO - instance_data_object_uuid 5b507b3d-b6fc-4e13-9586-06113819d99f is already in the feature database.  Skipping it!
+2024-12-04 05:23:51,990 - INFO - supporting data file UUID: 7d37092e-ec2a-4cc0-b18a-211e358f2a3d.
+2024-12-04 05:23:51,990 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk.
+2024-12-04 05:23:51,990 - INFO - assuming c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 05:23:51,990 - INFO - task UUID: b1352b0c-aa96-4f58-a0e2-356d3c43c8a1...
+2024-12-04 05:23:51,991 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,992 - INFO - number of orbitals:  88
+2024-12-04 05:23:51,992 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 05:23:51,992 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 05:23:51,992 - INFO - moving on ...
+2024-12-04 05:23:51,992 - INFO - parsing ../problem_instances/problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json
+2024-12-04 05:23:51,992 - INFO - problem_instance UUID: 9b8083ab-ea59-47db-894c-95a0d2ba3cb6
+2024-12-04 05:23:51,992 - INFO - problem_instance short name: h2_o_0
+2024-12-04 05:23:51,992 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 05:23:51,992 - INFO - task UUID: 80d75334-b878-41ec-99a8-b21277f3df60...
+2024-12-04 05:23:51,993 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:51,993 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:51,993 - INFO - number of supporting files: 2
+2024-12-04 05:23:51,993 - INFO - supporting data file UUID: 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.
+2024-12-04 05:23:51,993 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz.
+2024-12-04 05:23:51,993 - INFO - assuming fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz is an FCIDUMP file.
+2024-12-04 05:23:52,000 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:52,001 - INFO - instance_data_object_uuid 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17 is already in the feature database.  Skipping it!
+2024-12-04 05:23:52,001 - INFO - supporting data file UUID: 3a9877c5-bdd8-42e6-82de-5017afd0758b.
+2024-12-04 05:23:52,001 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk.
+2024-12-04 05:23:52,001 - INFO - assuming h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 05:23:52,001 - INFO - task UUID: 5e576716-0df8-4712-8f03-ea1ac3808e35...
+2024-12-04 05:23:52,002 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:52,002 - INFO - number of orbitals:  115
+2024-12-04 05:23:52,002 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 05:23:52,002 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 05:23:52,002 - INFO - moving on ...
+2024-12-04 05:23:52,002 - INFO - task UUID: 4e395cc5-b5d2-4b82-95a2-1276262386c8...
+2024-12-04 05:23:52,003 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:23:52,003 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:23:52,003 - INFO - number of supporting files: 2
+2024-12-04 05:23:52,003 - INFO - supporting data file UUID: dd869557-00f9-421f-ab39-faa9d8e05df2.
+2024-12-04 05:23:52,003 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVTZ.dd869557-00f9-421f-ab39-faa9d8e05df2.gz.
+2024-12-04 05:23:52,003 - INFO - assuming fcidump.h2_o_cc-pVTZ.dd869557-00f9-421f-ab39-faa9d8e05df2.gz is an FCIDUMP file.
+2024-12-04 05:23:52,011 - INFO - number of entries in Hamiltonian_features.csv:  143
+2024-12-04 05:23:52,011 - INFO - did NOT find instance_data_object_uuid dd869557-00f9-421f-ab39-faa9d8e05df2 in database.
+2024-12-04 05:23:52,011 - INFO - Processing instance_data_object_uuid dd869557-00f9-421f-ab39-faa9d8e05df2 ...
+2024-12-04 05:23:52,011 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVTZ.dd869557-00f9-421f-ab39-faa9d8e05df2.gz...
+2024-12-04 05:23:52,058 - INFO - Connected (version 2.0, client 0)
+2024-12-04 05:23:52,581 - INFO - Authentication (publickey) successful!
+2024-12-04 05:23:52,605 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-04 05:23:53,397 - INFO - [chan 0] sftp session closed.
+2024-12-04 05:23:53,398 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-04 05:23:53,398 - INFO - decompressing file fcidump.h2_o_cc-pVTZ.dd869557-00f9-421f-ab39-faa9d8e05df2.gz...
+2024-12-04 05:23:53,645 - INFO - this script has been running for 19.36 hours.
+2024-12-04 05:23:53,646 - INFO - ===============================================
+2024-12-04 05:23:53,646 - INFO - calculating Hamiltonian features...
+2024-12-04 05:23:53,646 - INFO - reading data from fcidump.h2_o_cc-pVTZ.dd869557-00f9-421f-ab39-faa9d8e05df2
+2024-12-04 05:23:55,721 - INFO - finished reading FCIDUMP data.
+2024-12-04 05:23:55,721 - INFO - data['NORB']: 58
+2024-12-04 05:23:55,721 - INFO - len(data['H1']): 58
+2024-12-04 05:23:55,721 - INFO - ao2mo.restore...
+2024-12-04 05:23:55,753 - INFO - done.
+2024-12-04 05:23:55,753 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-04 05:23:55,753 - INFO - done.
+2024-12-04 05:23:55,753 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-04 05:37:52,043 - INFO - done.
+2024-12-04 05:37:52,043 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-04 05:38:50,361 - INFO - done.
+2024-12-04 05:38:50,362 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-04 05:38:57,231 - INFO - done.
+2024-12-04 05:38:57,232 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-04 05:38:59,500 - INFO - done.
+2024-12-04 05:38:59,500 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-04 05:38:59,500 - INFO - done.
+2024-12-04 05:38:59,500 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-04 05:38:59,500 - INFO - done.
+2024-12-04 05:39:00,094 - INFO - Hamiltonian features calculation run time (seconds): 906.448563
+2024-12-04 05:39:00,094 - INFO - wrote df_eigs to file: df_eigs.dd869557-00f9-421f-ab39-faa9d8e05df2.bin
+2024-12-04 05:39:00,095 - INFO - deleting file fcidump.h2_o_cc-pVTZ.dd869557-00f9-421f-ab39-faa9d8e05df2.
+2024-12-04 05:39:00,099 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-04 05:39:00,105 - INFO - this script has been running for 19.62 hours.
+2024-12-04 05:39:00,105 - INFO - supporting data file UUID: 8d8f097e-dd3e-48ed-8cb8-204760a8cfa4.
+2024-12-04 05:39:00,105 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVTZ.8d8f097e-dd3e-48ed-8cb8-204760a8cfa4.chk.
+2024-12-04 05:39:00,105 - INFO - assuming h2_o_cc-pVTZ.8d8f097e-dd3e-48ed-8cb8-204760a8cfa4.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 05:39:00,105 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
+2024-12-04 05:39:00,106 - INFO - problem_instance UUID: a37c86c0-1937-4f05-83ab-08a5fd104b7e
+2024-12-04 05:39:00,106 - INFO - problem_instance short name: planted_solution_0003
+2024-12-04 05:39:00,106 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 05:39:00,106 - INFO - task UUID: 472bbfb1-c081-4df6-b966-32ce1194ab8c...
+2024-12-04 05:39:00,107 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:39:00,107 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:39:00,107 - INFO - number of supporting files: 1
+2024-12-04 05:39:00,107 - INFO - supporting data file UUID: efddd28a-383d-4929-9335-22e54ba2ffbe.
+2024-12-04 05:39:00,107 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz.
+2024-12-04 05:39:00,107 - INFO - assuming fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz is an FCIDUMP file.
+2024-12-04 05:39:00,115 - INFO - number of entries in Hamiltonian_features.csv:  144
+2024-12-04 05:39:00,116 - INFO - instance_data_object_uuid efddd28a-383d-4929-9335-22e54ba2ffbe is already in the feature database.  Skipping it!
+2024-12-04 05:39:00,116 - INFO - parsing ../problem_instances/problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
+2024-12-04 05:39:00,116 - INFO - problem_instance UUID: a8895776-3583-4884-fbc7-d6f9df21a7ac
+2024-12-04 05:39:00,116 - INFO - problem_instance short name: fe_red
+2024-12-04 05:39:00,116 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-04 05:39:00,116 - INFO - task UUID: 4970c526-817f-4c04-8d7e-797526d5948d...
+2024-12-04 05:39:00,116 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 05:39:00,116 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 05:39:00,116 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 05:39:00,117 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:39:00,118 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:39:00,118 - INFO - number of supporting files: 1
+2024-12-04 05:39:00,118 - INFO - supporting data file UUID: 79e71b3e-6364-4972-b4b3-07841fa8ba97.
+2024-12-04 05:39:00,118 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.gz.
+2024-12-04 05:39:00,118 - INFO - assuming fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.gz is an FCIDUMP file.
+2024-12-04 05:39:00,126 - INFO - number of entries in Hamiltonian_features.csv:  144
+2024-12-04 05:39:00,127 - INFO - instance_data_object_uuid 79e71b3e-6364-4972-b4b3-07841fa8ba97 is already in the feature database.  Skipping it!
+2024-12-04 05:39:00,127 - INFO - task UUID: d27fb590-4e90-4d5a-bdb8-37fbf22f528b...
+2024-12-04 05:39:00,127 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 05:39:00,127 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 05:39:00,127 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 05:39:00,128 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:39:00,129 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:39:00,129 - INFO - number of supporting files: 1
+2024-12-04 05:39:00,129 - INFO - supporting data file UUID: e8f72c80-2fde-4bdc-ac1e-07220942f1c2.
+2024-12-04 05:39:00,129 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.51_6acme_0.2_old.e8f72c80-2fde-4bdc-ac1e-07220942f1c2.gz.
+2024-12-04 05:39:00,129 - INFO - assuming fcidump.51_6acme_0.2_old.e8f72c80-2fde-4bdc-ac1e-07220942f1c2.gz is an FCIDUMP file.
+2024-12-04 05:39:00,138 - INFO - number of entries in Hamiltonian_features.csv:  144
+2024-12-04 05:39:00,138 - INFO - instance_data_object_uuid e8f72c80-2fde-4bdc-ac1e-07220942f1c2 is already in the feature database.  Skipping it!
+2024-12-04 05:39:00,138 - INFO - task UUID: a7cd2501-2f67-4fcd-b428-f6620f3596fe...
+2024-12-04 05:39:00,138 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 05:39:00,138 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 05:39:00,138 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 05:39:00,139 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 05:39:00,140 - INFO - attempting to process the Hamiltonian...
+2024-12-04 05:39:00,140 - INFO - number of supporting files: 1
+2024-12-04 05:39:00,140 - INFO - supporting data file UUID: 4854c3ff-b3ce-462b-ab8e-0b132cd880d0.
+2024-12-04 05:39:00,140 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.52_6acme_0.2_old.4854c3ff-b3ce-462b-ab8e-0b132cd880d0.gz.
+2024-12-04 05:39:00,140 - INFO - assuming fcidump.52_6acme_0.2_old.4854c3ff-b3ce-462b-ab8e-0b132cd880d0.gz is an FCIDUMP file.
+2024-12-04 05:39:00,148 - INFO - number of entries in Hamiltonian_features.csv:  144
+2024-12-04 05:39:00,148 - INFO - did NOT find instance_data_object_uuid 4854c3ff-b3ce-462b-ab8e-0b132cd880d0 in database.
+2024-12-04 05:39:00,149 - INFO - Processing instance_data_object_uuid 4854c3ff-b3ce-462b-ab8e-0b132cd880d0 ...
+2024-12-04 05:39:00,149 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.52_6acme_0.2_old.4854c3ff-b3ce-462b-ab8e-0b132cd880d0.gz...
+2024-12-04 05:39:00,194 - INFO - Connected (version 2.0, client 0)
+2024-12-04 05:39:00,725 - INFO - Authentication (publickey) successful!
+2024-12-04 05:39:00,751 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-04 05:39:01,794 - INFO - [chan 0] sftp session closed.
+2024-12-04 05:39:01,795 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-04 05:39:01,795 - INFO - decompressing file fcidump.52_6acme_0.2_old.4854c3ff-b3ce-462b-ab8e-0b132cd880d0.gz...
+2024-12-04 05:39:02,185 - INFO - this script has been running for 19.62 hours.
+2024-12-04 05:39:02,186 - INFO - ===============================================
+2024-12-04 05:39:02,186 - INFO - calculating Hamiltonian features...
+2024-12-04 05:39:02,186 - INFO - reading data from fcidump.52_6acme_0.2_old.4854c3ff-b3ce-462b-ab8e-0b132cd880d0
+2024-12-04 05:39:05,367 - INFO - finished reading FCIDUMP data.
+2024-12-04 05:39:05,367 - INFO - data['NORB']: 58
+2024-12-04 05:39:05,367 - INFO - len(data['H1']): 58
+2024-12-04 05:39:05,367 - INFO - ao2mo.restore...
+2024-12-04 05:39:05,397 - INFO - done.
+2024-12-04 05:39:05,397 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-04 05:39:05,397 - INFO - done.
+2024-12-04 05:39:05,397 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-04 06:23:55,594 - INFO - done.
+2024-12-04 06:23:55,594 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-04 06:27:58,606 - INFO - done.
+2024-12-04 06:27:58,606 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-04 06:28:25,875 - INFO - done.
+2024-12-04 06:28:25,875 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-04 06:28:28,252 - INFO - done.
+2024-12-04 06:28:28,252 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-04 06:28:28,253 - INFO - done.
+2024-12-04 06:28:28,253 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-04 06:28:28,253 - INFO - done.
+2024-12-04 06:28:30,314 - INFO - Hamiltonian features calculation run time (seconds): 2968.127988
+2024-12-04 06:28:30,314 - INFO - wrote df_eigs to file: df_eigs.4854c3ff-b3ce-462b-ab8e-0b132cd880d0.bin
+2024-12-04 06:28:30,314 - INFO - deleting file fcidump.52_6acme_0.2_old.4854c3ff-b3ce-462b-ab8e-0b132cd880d0.
+2024-12-04 06:28:30,322 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-04 06:28:30,330 - INFO - this script has been running for 20.44 hours.
+2024-12-04 06:28:30,330 - INFO - task UUID: d3bcc63c-57ad-4346-8290-e36447186440...
+2024-12-04 06:28:30,330 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:28:30,330 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:28:30,330 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:28:30,332 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:28:30,332 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:28:30,332 - INFO - number of supporting files: 1
+2024-12-04 06:28:30,333 - INFO - supporting data file UUID: 379a0693-4ac3-4ff0-be33-7be3f6cad84f.
+2024-12-04 06:28:30,333 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.gz.
+2024-12-04 06:28:30,333 - INFO - assuming fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.gz is an FCIDUMP file.
+2024-12-04 06:28:30,341 - INFO - number of entries in Hamiltonian_features.csv:  145
+2024-12-04 06:28:30,342 - INFO - instance_data_object_uuid 379a0693-4ac3-4ff0-be33-7be3f6cad84f is already in the feature database.  Skipping it!
+2024-12-04 06:28:30,342 - INFO - task UUID: 41907f9f-923d-49e3-80a9-519962110ae7...
+2024-12-04 06:28:30,342 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:28:30,342 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:28:30,342 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:28:30,343 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:28:30,344 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:28:30,344 - INFO - number of supporting files: 1
+2024-12-04 06:28:30,344 - INFO - supporting data file UUID: 22ab7092-61bb-401f-ac43-912ec10ea48b.
+2024-12-04 06:28:30,344 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.54_ts56_0.2_old.22ab7092-61bb-401f-ac43-912ec10ea48b.gz.
+2024-12-04 06:28:30,344 - INFO - assuming fcidump.54_ts56_0.2_old.22ab7092-61bb-401f-ac43-912ec10ea48b.gz is an FCIDUMP file.
+2024-12-04 06:28:30,352 - INFO - number of entries in Hamiltonian_features.csv:  145
+2024-12-04 06:28:30,352 - INFO - instance_data_object_uuid 22ab7092-61bb-401f-ac43-912ec10ea48b is already in the feature database.  Skipping it!
+2024-12-04 06:28:30,352 - INFO - task UUID: ad9ceeaf-d7be-46b7-95a9-15bfd33f5022...
+2024-12-04 06:28:30,353 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:28:30,353 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:28:30,353 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:28:30,354 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:28:30,354 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:28:30,354 - INFO - number of supporting files: 1
+2024-12-04 06:28:30,354 - INFO - supporting data file UUID: 8a8780b0-a0ba-4b7e-9847-589302123e86.
+2024-12-04 06:28:30,354 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.55_ts56_0.2_old.8a8780b0-a0ba-4b7e-9847-589302123e86.gz.
+2024-12-04 06:28:30,355 - INFO - assuming fcidump.55_ts56_0.2_old.8a8780b0-a0ba-4b7e-9847-589302123e86.gz is an FCIDUMP file.
+2024-12-04 06:28:30,362 - INFO - number of entries in Hamiltonian_features.csv:  145
+2024-12-04 06:28:30,363 - INFO - instance_data_object_uuid 8a8780b0-a0ba-4b7e-9847-589302123e86 is already in the feature database.  Skipping it!
+2024-12-04 06:28:30,363 - INFO - task UUID: adecdd92-73c7-416d-90da-b7a3da7ed50b...
+2024-12-04 06:28:30,363 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:28:30,363 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:28:30,363 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:28:30,364 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:28:30,365 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:28:30,365 - INFO - number of supporting files: 1
+2024-12-04 06:28:30,365 - INFO - supporting data file UUID: e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.
+2024-12-04 06:28:30,365 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.gz.
+2024-12-04 06:28:30,365 - INFO - assuming fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.gz is an FCIDUMP file.
+2024-12-04 06:28:30,373 - INFO - number of entries in Hamiltonian_features.csv:  145
+2024-12-04 06:28:30,373 - INFO - instance_data_object_uuid e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e is already in the feature database.  Skipping it!
+2024-12-04 06:28:30,373 - INFO - task UUID: 03c70feb-49b8-4113-831a-05e3ae55c66b...
+2024-12-04 06:28:30,373 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:28:30,373 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:28:30,373 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:28:30,375 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:28:30,375 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:28:30,375 - INFO - number of supporting files: 1
+2024-12-04 06:28:30,375 - INFO - supporting data file UUID: eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.
+2024-12-04 06:28:30,375 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.57_5_0.2_old.eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.gz.
+2024-12-04 06:28:30,375 - INFO - assuming fcidump.57_5_0.2_old.eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.gz is an FCIDUMP file.
+2024-12-04 06:28:30,383 - INFO - number of entries in Hamiltonian_features.csv:  145
+2024-12-04 06:28:30,384 - INFO - instance_data_object_uuid eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047 is already in the feature database.  Skipping it!
+2024-12-04 06:28:30,384 - INFO - task UUID: 0e936335-6370-4587-92f0-02eafaf650ed...
+2024-12-04 06:28:30,384 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:28:30,384 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:28:30,384 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:28:30,385 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:28:30,386 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:28:30,386 - INFO - number of supporting files: 1
+2024-12-04 06:28:30,386 - INFO - supporting data file UUID: 5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.
+2024-12-04 06:28:30,386 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.58_5_0.2_old.5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.gz.
+2024-12-04 06:28:30,386 - INFO - assuming fcidump.58_5_0.2_old.5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.gz is an FCIDUMP file.
+2024-12-04 06:28:30,394 - INFO - number of entries in Hamiltonian_features.csv:  145
+2024-12-04 06:28:30,394 - INFO - instance_data_object_uuid 5f3178b5-0ad3-469a-ae08-e9ecdc637ed3 is already in the feature database.  Skipping it!
+2024-12-04 06:28:30,394 - INFO - parsing ../problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json
+2024-12-04 06:28:30,394 - INFO - problem_instance UUID: 7ca1486c-06a5-47c1-b8ab-eab491ffc68b
+2024-12-04 06:28:30,394 - INFO - problem_instance short name: c_h2_singlet_0
+2024-12-04 06:28:30,394 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 06:28:30,394 - INFO - task UUID: 5f0ac7ac-1dcc-46a6-bfa0-6e76c73a0bdd...
+2024-12-04 06:28:30,395 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:28:30,396 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:28:30,396 - INFO - number of supporting files: 2
+2024-12-04 06:28:30,396 - INFO - supporting data file UUID: 290cfb48-dbdd-4915-bbaf-b0bc69fa070c.
+2024-12-04 06:28:30,396 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz.
+2024-12-04 06:28:30,396 - INFO - assuming fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz is an FCIDUMP file.
+2024-12-04 06:28:30,404 - INFO - number of entries in Hamiltonian_features.csv:  145
+2024-12-04 06:28:30,404 - INFO - instance_data_object_uuid 290cfb48-dbdd-4915-bbaf-b0bc69fa070c is already in the feature database.  Skipping it!
+2024-12-04 06:28:30,404 - INFO - supporting data file UUID: c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.
+2024-12-04 06:28:30,404 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk.
+2024-12-04 06:28:30,404 - INFO - assuming c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 06:28:30,404 - INFO - task UUID: 6a16e45d-545d-4827-9617-3c83fb323a97...
+2024-12-04 06:28:30,405 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:28:30,405 - INFO - number of orbitals:  115
+2024-12-04 06:28:30,405 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 06:28:30,405 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:28:30,405 - INFO - moving on ...
+2024-12-04 06:28:30,405 - INFO - task UUID: 8fa0ddcf-9b98-4144-8250-522f38c28b02...
+2024-12-04 06:28:30,406 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:28:30,406 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:28:30,407 - INFO - number of supporting files: 2
+2024-12-04 06:28:30,407 - INFO - supporting data file UUID: 59fca8b4-25f4-44f7-b961-34d6a4037051.
+2024-12-04 06:28:30,407 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVTZ.59fca8b4-25f4-44f7-b961-34d6a4037051.gz.
+2024-12-04 06:28:30,407 - INFO - assuming fcidump.c_h2_singlet_cc-pVTZ.59fca8b4-25f4-44f7-b961-34d6a4037051.gz is an FCIDUMP file.
+2024-12-04 06:28:30,415 - INFO - number of entries in Hamiltonian_features.csv:  145
+2024-12-04 06:28:30,415 - INFO - did NOT find instance_data_object_uuid 59fca8b4-25f4-44f7-b961-34d6a4037051 in database.
+2024-12-04 06:28:30,415 - INFO - Processing instance_data_object_uuid 59fca8b4-25f4-44f7-b961-34d6a4037051 ...
+2024-12-04 06:28:30,415 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVTZ.59fca8b4-25f4-44f7-b961-34d6a4037051.gz...
+2024-12-04 06:28:30,465 - INFO - Connected (version 2.0, client 0)
+2024-12-04 06:28:30,975 - INFO - Authentication (publickey) successful!
+2024-12-04 06:28:30,995 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-04 06:28:31,621 - INFO - [chan 0] sftp session closed.
+2024-12-04 06:28:31,621 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-04 06:28:31,621 - INFO - decompressing file fcidump.c_h2_singlet_cc-pVTZ.59fca8b4-25f4-44f7-b961-34d6a4037051.gz...
+2024-12-04 06:28:31,841 - INFO - this script has been running for 20.44 hours.
+2024-12-04 06:28:31,841 - INFO - ===============================================
+2024-12-04 06:28:31,841 - INFO - calculating Hamiltonian features...
+2024-12-04 06:28:31,841 - INFO - reading data from fcidump.c_h2_singlet_cc-pVTZ.59fca8b4-25f4-44f7-b961-34d6a4037051
+2024-12-04 06:28:33,671 - INFO - finished reading FCIDUMP data.
+2024-12-04 06:28:33,671 - INFO - data['NORB']: 58
+2024-12-04 06:28:33,671 - INFO - len(data['H1']): 58
+2024-12-04 06:28:33,671 - INFO - ao2mo.restore...
+2024-12-04 06:28:33,702 - INFO - done.
+2024-12-04 06:28:33,702 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-04 06:28:33,702 - INFO - done.
+2024-12-04 06:28:33,702 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-04 06:40:59,051 - INFO - done.
+2024-12-04 06:40:59,051 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-04 06:41:59,271 - INFO - done.
+2024-12-04 06:41:59,271 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-04 06:42:05,721 - INFO - done.
+2024-12-04 06:42:05,721 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-04 06:42:07,884 - INFO - done.
+2024-12-04 06:42:07,884 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-04 06:42:07,884 - INFO - done.
+2024-12-04 06:42:07,884 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-04 06:42:07,884 - INFO - done.
+2024-12-04 06:42:08,440 - INFO - Hamiltonian features calculation run time (seconds): 816.599042
+2024-12-04 06:42:08,441 - INFO - wrote df_eigs to file: df_eigs.59fca8b4-25f4-44f7-b961-34d6a4037051.bin
+2024-12-04 06:42:08,441 - INFO - deleting file fcidump.c_h2_singlet_cc-pVTZ.59fca8b4-25f4-44f7-b961-34d6a4037051.
+2024-12-04 06:42:08,444 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-04 06:42:08,451 - INFO - this script has been running for 20.67 hours.
+2024-12-04 06:42:08,451 - INFO - supporting data file UUID: 3accd35c-ae52-4f9b-9a98-a9069b1768d3.
+2024-12-04 06:42:08,451 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVTZ.3accd35c-ae52-4f9b-9a98-a9069b1768d3.chk.
+2024-12-04 06:42:08,451 - INFO - assuming c_h2_singlet_cc-pVTZ.3accd35c-ae52-4f9b-9a98-a9069b1768d3.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 06:42:08,451 - INFO - parsing ../problem_instances/problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
+2024-12-04 06:42:08,452 - INFO - problem_instance UUID: 90d4e4fc-1216-4846-b45f-198c0530e29b
+2024-12-04 06:42:08,452 - INFO - problem_instance short name: mo2_n2
+2024-12-04 06:42:08,452 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 06:42:08,452 - INFO - task UUID: e3a07092-d1e5-4867-a4d7-d0258f9df6db...
+2024-12-04 06:42:08,452 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:08,452 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:08,452 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:08,453 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,454 - INFO - number of orbitals:  69
+2024-12-04 06:42:08,454 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 06:42:08,454 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:08,454 - INFO - moving on ...
+2024-12-04 06:42:08,454 - INFO - task UUID: 138733f0-08f5-4077-b848-813c8ec53c79...
+2024-12-04 06:42:08,454 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:08,454 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:08,454 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:08,455 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,456 - INFO - number of orbitals:  70
+2024-12-04 06:42:08,456 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 06:42:08,456 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:08,456 - INFO - moving on ...
+2024-12-04 06:42:08,456 - INFO - task UUID: 79b74ad4-afa8-458f-87a3-a5ec339056c6...
+2024-12-04 06:42:08,456 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:08,456 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:08,456 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:08,457 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,458 - INFO - number of orbitals:  69
+2024-12-04 06:42:08,458 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 06:42:08,458 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:08,458 - INFO - moving on ...
+2024-12-04 06:42:08,458 - INFO - parsing ../problem_instances/problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json
+2024-12-04 06:42:08,458 - INFO - problem_instance UUID: 208f2e50-2b56-4e72-815a-cba5cec1264c
+2024-12-04 06:42:08,458 - INFO - problem_instance short name: h2_s_0
+2024-12-04 06:42:08,458 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 06:42:08,458 - INFO - task UUID: f2f09d9f-8328-4d4a-ba91-089f9e56bf0d...
+2024-12-04 06:42:08,459 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,459 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,459 - INFO - number of supporting files: 2
+2024-12-04 06:42:08,459 - INFO - supporting data file UUID: 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.
+2024-12-04 06:42:08,460 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz.
+2024-12-04 06:42:08,460 - INFO - assuming fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz is an FCIDUMP file.
+2024-12-04 06:42:08,468 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,468 - INFO - instance_data_object_uuid 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9 is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,468 - INFO - supporting data file UUID: b28fc567-776a-49e9-b537-f885125f2e41.
+2024-12-04 06:42:08,468 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk.
+2024-12-04 06:42:08,468 - INFO - assuming h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 06:42:08,468 - INFO - task UUID: 3d5186f9-82b3-4de0-9bc1-242d7bdb678a...
+2024-12-04 06:42:08,469 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,469 - INFO - number of orbitals:  119
+2024-12-04 06:42:08,469 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 06:42:08,469 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:08,469 - INFO - moving on ...
+2024-12-04 06:42:08,469 - INFO - task UUID: ec0baf59-05f5-49df-b5e5-8f887d822a10...
+2024-12-04 06:42:08,470 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,470 - INFO - number of orbitals:  62
+2024-12-04 06:42:08,470 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 06:42:08,470 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:08,470 - INFO - moving on ...
+2024-12-04 06:42:08,470 - INFO - parsing ../problem_instances/problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
+2024-12-04 06:42:08,471 - INFO - problem_instance UUID: 8a3787cc-d3d0-42a8-d9a9-7de2aed45208
+2024-12-04 06:42:08,471 - INFO - problem_instance short name: mo_n2_pincer
+2024-12-04 06:42:08,471 - INFO - contains 16 associated tasks (Hamiltonians).
+2024-12-04 06:42:08,471 - INFO - task UUID: aaae8d93-cb88-41ee-8f11-c70cc9b0d7fb...
+2024-12-04 06:42:08,471 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:08,471 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:08,471 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:08,472 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,472 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,472 - INFO - number of supporting files: 1
+2024-12-04 06:42:08,473 - INFO - supporting data file UUID: 4476d0ff-9618-4774-9619-e3f223249cea.
+2024-12-04 06:42:08,473 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.16_ts_1over4a_noncan_0.2_new.4476d0ff-9618-4774-9619-e3f223249cea.gz.
+2024-12-04 06:42:08,473 - INFO - assuming fcidump.16_ts_1over4a_noncan_0.2_new.4476d0ff-9618-4774-9619-e3f223249cea.gz is an FCIDUMP file.
+2024-12-04 06:42:08,480 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,480 - INFO - instance_data_object_uuid 4476d0ff-9618-4774-9619-e3f223249cea is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,480 - INFO - task UUID: 5547bb48-fac6-4426-91ad-c4853ce421aa...
+2024-12-04 06:42:08,481 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:08,481 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:08,481 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:08,482 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,482 - INFO - number of orbitals:  70
+2024-12-04 06:42:08,482 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 06:42:08,482 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:08,482 - INFO - moving on ...
+2024-12-04 06:42:08,482 - INFO - task UUID: db75bf65-181b-40c2-b978-26453437c2b0...
+2024-12-04 06:42:08,482 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:08,483 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:08,483 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:08,484 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,484 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,484 - INFO - number of supporting files: 1
+2024-12-04 06:42:08,484 - INFO - supporting data file UUID: f6516937-6182-4dae-a39c-f94c0d72bf70.
+2024-12-04 06:42:08,484 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.18_I_noncan_0.2_new.f6516937-6182-4dae-a39c-f94c0d72bf70.gz.
+2024-12-04 06:42:08,484 - INFO - assuming fcidump.18_I_noncan_0.2_new.f6516937-6182-4dae-a39c-f94c0d72bf70.gz is an FCIDUMP file.
+2024-12-04 06:42:08,493 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,493 - INFO - instance_data_object_uuid f6516937-6182-4dae-a39c-f94c0d72bf70 is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,493 - INFO - task UUID: ab482d50-9a85-48d9-aa17-83dcbb38614b...
+2024-12-04 06:42:08,494 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:08,494 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:08,494 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:08,495 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,495 - INFO - number of orbitals:  69
+2024-12-04 06:42:08,495 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 06:42:08,495 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:08,495 - INFO - moving on ...
+2024-12-04 06:42:08,495 - INFO - task UUID: b628f4be-582f-4f23-96eb-c8b9e0005e4a...
+2024-12-04 06:42:08,495 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:08,496 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:08,496 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:08,497 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,497 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,497 - INFO - number of supporting files: 1
+2024-12-04 06:42:08,497 - INFO - supporting data file UUID: 3527a125-6e74-4df9-a9ac-ebba7d8b84ff.
+2024-12-04 06:42:08,497 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz.
+2024-12-04 06:42:08,497 - INFO - assuming fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz is an FCIDUMP file.
+2024-12-04 06:42:08,506 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,506 - INFO - instance_data_object_uuid 3527a125-6e74-4df9-a9ac-ebba7d8b84ff is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,506 - INFO - task UUID: c436c481-00d1-49ec-8d0e-0a5e83a8df19...
+2024-12-04 06:42:08,506 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:08,506 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:08,506 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:08,508 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,508 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,508 - INFO - number of supporting files: 1
+2024-12-04 06:42:08,508 - INFO - supporting data file UUID: 7fc6d81a-8e1c-436f-ade2-93aed1dfee42.
+2024-12-04 06:42:08,508 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz.
+2024-12-04 06:42:08,508 - INFO - assuming fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz is an FCIDUMP file.
+2024-12-04 06:42:08,517 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,517 - INFO - instance_data_object_uuid 7fc6d81a-8e1c-436f-ade2-93aed1dfee42 is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,517 - INFO - task UUID: 349e9cbe-d675-411f-b6b8-be846c27902c...
+2024-12-04 06:42:08,517 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:08,517 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:08,517 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:08,519 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,519 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,519 - INFO - number of supporting files: 1
+2024-12-04 06:42:08,519 - INFO - supporting data file UUID: 2e1dab84-5b1a-4521-8d36-78117ab88bbd.
+2024-12-04 06:42:08,519 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.22_pc-_noncan_0.2_new.2e1dab84-5b1a-4521-8d36-78117ab88bbd.gz.
+2024-12-04 06:42:08,520 - INFO - assuming fcidump.22_pc-_noncan_0.2_new.2e1dab84-5b1a-4521-8d36-78117ab88bbd.gz is an FCIDUMP file.
+2024-12-04 06:42:08,528 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,528 - INFO - instance_data_object_uuid 2e1dab84-5b1a-4521-8d36-78117ab88bbd is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,528 - INFO - task UUID: 3eccbccf-e84a-44b9-b775-cef772cd84f0...
+2024-12-04 06:42:08,528 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:08,528 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:08,528 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:08,529 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,530 - INFO - number of orbitals:  69
+2024-12-04 06:42:08,530 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 06:42:08,530 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:08,530 - INFO - moving on ...
+2024-12-04 06:42:08,530 - INFO - task UUID: 4c240146-6b8b-4fa5-88e4-41cbd39c8ac3...
+2024-12-04 06:42:08,530 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:08,530 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:08,530 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:08,531 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,532 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,532 - INFO - number of supporting files: 1
+2024-12-04 06:42:08,532 - INFO - supporting data file UUID: b96f67e6-fafe-4ccd-ac6f-67afb52f3835.
+2024-12-04 06:42:08,532 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz.
+2024-12-04 06:42:08,532 - INFO - assuming fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz is an FCIDUMP file.
+2024-12-04 06:42:08,540 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,540 - INFO - instance_data_object_uuid b96f67e6-fafe-4ccd-ac6f-67afb52f3835 is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,540 - INFO - task UUID: c582e543-075c-4fa1-b189-5e7455286d82...
+2024-12-04 06:42:08,540 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:08,541 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:08,541 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:08,542 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,542 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,542 - INFO - number of supporting files: 1
+2024-12-04 06:42:08,542 - INFO - supporting data file UUID: 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.
+2024-12-04 06:42:08,542 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz.
+2024-12-04 06:42:08,542 - INFO - assuming fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz is an FCIDUMP file.
+2024-12-04 06:42:08,550 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,550 - INFO - instance_data_object_uuid 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4 is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,550 - INFO - task UUID: 3fa3940d-8a68-44ae-9223-7346404651e6...
+2024-12-04 06:42:08,550 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:08,550 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:08,550 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:08,551 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,552 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,552 - INFO - number of supporting files: 1
+2024-12-04 06:42:08,552 - INFO - supporting data file UUID: bed1771c-394c-44e6-93e3-ca41732326d2.
+2024-12-04 06:42:08,552 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz.
+2024-12-04 06:42:08,552 - INFO - assuming fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz is an FCIDUMP file.
+2024-12-04 06:42:08,560 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,560 - INFO - instance_data_object_uuid bed1771c-394c-44e6-93e3-ca41732326d2 is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,560 - INFO - task UUID: eadd62e9-ee3d-4193-94de-7735a529edce...
+2024-12-04 06:42:08,560 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:08,560 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:08,560 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:08,561 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,562 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,562 - INFO - number of supporting files: 1
+2024-12-04 06:42:08,562 - INFO - supporting data file UUID: 98016425-092d-41a4-b397-9b4b237c582a.
+2024-12-04 06:42:08,562 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz.
+2024-12-04 06:42:08,562 - INFO - assuming fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz is an FCIDUMP file.
+2024-12-04 06:42:08,570 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,570 - INFO - instance_data_object_uuid 98016425-092d-41a4-b397-9b4b237c582a is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,570 - INFO - task UUID: b900c4a3-fe87-4df7-96b7-2767ccdc1d56...
+2024-12-04 06:42:08,570 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:08,570 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:08,570 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:08,571 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,572 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,572 - INFO - number of supporting files: 1
+2024-12-04 06:42:08,572 - INFO - supporting data file UUID: e03635b0-a537-4a58-9f3e-c7114715e47d.
+2024-12-04 06:42:08,572 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz.
+2024-12-04 06:42:08,572 - INFO - assuming fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz is an FCIDUMP file.
+2024-12-04 06:42:08,580 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,580 - INFO - instance_data_object_uuid e03635b0-a537-4a58-9f3e-c7114715e47d is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,580 - INFO - task UUID: 7fc4c1d7-3469-40a3-9cd8-4354b6acf01d...
+2024-12-04 06:42:08,580 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:08,581 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:08,581 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:08,581 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,582 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,582 - INFO - number of supporting files: 1
+2024-12-04 06:42:08,582 - INFO - supporting data file UUID: f7797f63-30ab-40e0-8ca6-042c9aa932b4.
+2024-12-04 06:42:08,582 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz.
+2024-12-04 06:42:08,582 - INFO - assuming fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz is an FCIDUMP file.
+2024-12-04 06:42:08,591 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,591 - INFO - instance_data_object_uuid f7797f63-30ab-40e0-8ca6-042c9aa932b4 is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,591 - INFO - task UUID: 09b81c3d-aee1-4bc3-98ce-a72da477b108...
+2024-12-04 06:42:08,591 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:08,591 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:08,592 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:08,593 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,593 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,593 - INFO - number of supporting files: 1
+2024-12-04 06:42:08,593 - INFO - supporting data file UUID: e701d53e-63fe-47f1-b727-39457c9207e6.
+2024-12-04 06:42:08,593 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz.
+2024-12-04 06:42:08,593 - INFO - assuming fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz is an FCIDUMP file.
+2024-12-04 06:42:08,601 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,601 - INFO - instance_data_object_uuid e701d53e-63fe-47f1-b727-39457c9207e6 is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,601 - INFO - task UUID: 87d59f7c-e397-42dc-aa6e-00200d8697aa...
+2024-12-04 06:42:08,601 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:08,601 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:08,601 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:08,602 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,603 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,603 - INFO - number of supporting files: 1
+2024-12-04 06:42:08,603 - INFO - supporting data file UUID: 21abd0b3-b2cb-4a8a-812e-a8706542f429.
+2024-12-04 06:42:08,603 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz.
+2024-12-04 06:42:08,603 - INFO - assuming fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz is an FCIDUMP file.
+2024-12-04 06:42:08,610 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,611 - INFO - instance_data_object_uuid 21abd0b3-b2cb-4a8a-812e-a8706542f429 is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,611 - INFO - parsing ../problem_instances/problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json
+2024-12-04 06:42:08,611 - INFO - problem_instance UUID: 02a8c4e9-9d15-4742-b4cc-7f47f69da0e5
+2024-12-04 06:42:08,611 - INFO - problem_instance short name: Cr_1
+2024-12-04 06:42:08,611 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 06:42:08,611 - INFO - task UUID: b24b71b9-971a-4aca-9fc0-7198d16ca9ed...
+2024-12-04 06:42:08,612 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,612 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,612 - INFO - number of supporting files: 2
+2024-12-04 06:42:08,612 - INFO - supporting data file UUID: 69a1826c-1bee-4855-8f5f-5df29035bfca.
+2024-12-04 06:42:08,612 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr1_vdz.69a1826c-1bee-4855-8f5f-5df29035bfca.gz.
+2024-12-04 06:42:08,612 - INFO - assuming fcidump.Cr1_vdz.69a1826c-1bee-4855-8f5f-5df29035bfca.gz is an FCIDUMP file.
+2024-12-04 06:42:08,620 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,620 - INFO - instance_data_object_uuid 69a1826c-1bee-4855-8f5f-5df29035bfca is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,620 - INFO - supporting data file UUID: 4ead3f70-392f-45e8-aa0d-f5e364d389d7.
+2024-12-04 06:42:08,620 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cr1_vdz.4ead3f70-392f-45e8-aa0d-f5e364d389d7.chk.
+2024-12-04 06:42:08,620 - INFO - assuming Cr1_vdz.4ead3f70-392f-45e8-aa0d-f5e364d389d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 06:42:08,620 - INFO - task UUID: e604a906-55fa-4b3f-bf17-c24a30312b84...
+2024-12-04 06:42:08,621 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,621 - INFO - number of orbitals:  135
+2024-12-04 06:42:08,621 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 06:42:08,621 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:08,622 - INFO - moving on ...
+2024-12-04 06:42:08,622 - INFO - task UUID: f4b120e9-acd0-4c7c-89e2-cc082f52f5cf...
+2024-12-04 06:42:08,622 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,623 - INFO - number of orbitals:  88
+2024-12-04 06:42:08,623 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 06:42:08,623 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:08,623 - INFO - moving on ...
+2024-12-04 06:42:08,623 - INFO - parsing ../problem_instances/problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json
+2024-12-04 06:42:08,623 - INFO - problem_instance UUID: 68f1a091-8652-4095-ba31-56f0e02e27d3
+2024-12-04 06:42:08,623 - INFO - problem_instance short name: si_o_0
+2024-12-04 06:42:08,623 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 06:42:08,623 - INFO - task UUID: 88a6b9fd-e159-4059-9ee5-ba718fd624dc...
+2024-12-04 06:42:08,624 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,624 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,624 - INFO - number of supporting files: 2
+2024-12-04 06:42:08,624 - INFO - supporting data file UUID: ab244b36-ab52-4cce-b50a-2b04d8c548e7.
+2024-12-04 06:42:08,624 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz.
+2024-12-04 06:42:08,624 - INFO - assuming fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz is an FCIDUMP file.
+2024-12-04 06:42:08,633 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,633 - INFO - instance_data_object_uuid ab244b36-ab52-4cce-b50a-2b04d8c548e7 is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,633 - INFO - supporting data file UUID: c2098b79-b369-4b4b-be59-d4e3953debbd.
+2024-12-04 06:42:08,633 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk.
+2024-12-04 06:42:08,633 - INFO - assuming si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 06:42:08,633 - INFO - task UUID: cca08104-f5f6-407f-9c62-faadc8f29bec...
+2024-12-04 06:42:08,634 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,634 - INFO - number of orbitals:  114
+2024-12-04 06:42:08,634 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 06:42:08,634 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:08,634 - INFO - moving on ...
+2024-12-04 06:42:08,634 - INFO - task UUID: 8aa559b0-3aae-4850-a2d7-14e037ce26c0...
+2024-12-04 06:42:08,635 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,635 - INFO - number of orbitals:  64
+2024-12-04 06:42:08,635 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 06:42:08,636 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:08,636 - INFO - moving on ...
+2024-12-04 06:42:08,636 - INFO - parsing ../problem_instances/problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json
+2024-12-04 06:42:08,636 - INFO - problem_instance UUID: e0f6ed02-6502-454b-bf2c-e7994e0510f4
+2024-12-04 06:42:08,636 - INFO - problem_instance short name: c_h4_0
+2024-12-04 06:42:08,636 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 06:42:08,636 - INFO - task UUID: 443371ce-c80d-450d-b281-ac1c4d5ecc4d...
+2024-12-04 06:42:08,637 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,637 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,637 - INFO - number of supporting files: 2
+2024-12-04 06:42:08,637 - INFO - supporting data file UUID: a7321b5d-4730-4ace-9ff8-734ec07f3fef.
+2024-12-04 06:42:08,637 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz.
+2024-12-04 06:42:08,637 - INFO - assuming fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz is an FCIDUMP file.
+2024-12-04 06:42:08,645 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,645 - INFO - instance_data_object_uuid a7321b5d-4730-4ace-9ff8-734ec07f3fef is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,645 - INFO - supporting data file UUID: 02b1e2b3-66f7-4004-9f27-94d407ab51e1.
+2024-12-04 06:42:08,645 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk.
+2024-12-04 06:42:08,645 - INFO - assuming c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 06:42:08,645 - INFO - task UUID: f936469c-1d1e-4295-a006-84a778c1714c...
+2024-12-04 06:42:08,646 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,646 - INFO - number of orbitals:  86
+2024-12-04 06:42:08,646 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 06:42:08,646 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:08,646 - INFO - moving on ...
+2024-12-04 06:42:08,646 - INFO - parsing ../problem_instances/problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json
+2024-12-04 06:42:08,646 - INFO - problem_instance UUID: 8846a90e-96cb-4bc3-ad06-5388212f728e
+2024-12-04 06:42:08,646 - INFO - problem_instance short name: h_c_n_0
+2024-12-04 06:42:08,646 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 06:42:08,646 - INFO - task UUID: 94db0c2c-89f6-4c3d-b886-a3a6a2bdad1d...
+2024-12-04 06:42:08,647 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,647 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,647 - INFO - number of supporting files: 2
+2024-12-04 06:42:08,647 - INFO - supporting data file UUID: 8ab023ed-7cdf-49e6-87d9-369a13f2ac82.
+2024-12-04 06:42:08,648 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz.
+2024-12-04 06:42:08,648 - INFO - assuming fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz is an FCIDUMP file.
+2024-12-04 06:42:08,656 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,656 - INFO - instance_data_object_uuid 8ab023ed-7cdf-49e6-87d9-369a13f2ac82 is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,656 - INFO - supporting data file UUID: 46053168-a236-4e18-a305-965bdce3e019.
+2024-12-04 06:42:08,656 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk.
+2024-12-04 06:42:08,656 - INFO - assuming h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 06:42:08,656 - INFO - task UUID: c5ef4702-fc8d-4168-b594-8d5872fdb523...
+2024-12-04 06:42:08,657 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,658 - INFO - number of orbitals:  74
+2024-12-04 06:42:08,658 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 06:42:08,658 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:08,658 - INFO - moving on ...
+2024-12-04 06:42:08,658 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
+2024-12-04 06:42:08,658 - INFO - problem_instance UUID: 766ba2da-e72a-4e03-a739-f97269026fc4
+2024-12-04 06:42:08,658 - INFO - problem_instance short name: planted_solution_0011
+2024-12-04 06:42:08,658 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 06:42:08,658 - INFO - task UUID: 0021e256-8e13-42db-839d-e9155e8af82c...
+2024-12-04 06:42:08,659 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,659 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,659 - INFO - number of supporting files: 1
+2024-12-04 06:42:08,659 - INFO - supporting data file UUID: befcf6f0-cfcb-49b7-b661-de48ad8a44c8.
+2024-12-04 06:42:08,659 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz.
+2024-12-04 06:42:08,659 - INFO - assuming fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz is an FCIDUMP file.
+2024-12-04 06:42:08,667 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,668 - INFO - instance_data_object_uuid befcf6f0-cfcb-49b7-b661-de48ad8a44c8 is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,668 - INFO - parsing ../problem_instances/problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json
+2024-12-04 06:42:08,668 - INFO - problem_instance UUID: d712afaf-6ec4-42d9-b5fd-1edee3ec1046
+2024-12-04 06:42:08,668 - INFO - problem_instance short name: O_1
+2024-12-04 06:42:08,668 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 06:42:08,668 - INFO - task UUID: 752966e5-7de7-4506-82ae-6b22cd54b1c1...
+2024-12-04 06:42:08,669 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,669 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,669 - INFO - number of supporting files: 2
+2024-12-04 06:42:08,670 - INFO - supporting data file UUID: 0767fb16-25bd-4f1c-b134-6b536191b36e.
+2024-12-04 06:42:08,670 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz.
+2024-12-04 06:42:08,670 - INFO - assuming fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz is an FCIDUMP file.
+2024-12-04 06:42:08,678 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,679 - INFO - instance_data_object_uuid 0767fb16-25bd-4f1c-b134-6b536191b36e is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,679 - INFO - supporting data file UUID: db942588-339b-4fb6-a293-f853ebb812d7.
+2024-12-04 06:42:08,679 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk.
+2024-12-04 06:42:08,679 - INFO - assuming O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 06:42:08,679 - INFO - task UUID: 64122cc6-e1bb-4c11-8d00-2189d27194f1...
+2024-12-04 06:42:08,680 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,680 - INFO - number of orbitals:  79
+2024-12-04 06:42:08,680 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 06:42:08,680 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:08,680 - INFO - moving on ...
+2024-12-04 06:42:08,680 - INFO - task UUID: f9bdbb3b-91b6-43f3-93ca-bef1e10d3835...
+2024-12-04 06:42:08,681 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,681 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,681 - INFO - number of supporting files: 2
+2024-12-04 06:42:08,681 - INFO - supporting data file UUID: ee1c9912-bca9-42fa-a90d-421e9a26c785.
+2024-12-04 06:42:08,681 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.gz.
+2024-12-04 06:42:08,681 - INFO - assuming fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.gz is an FCIDUMP file.
+2024-12-04 06:42:08,690 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,690 - INFO - instance_data_object_uuid ee1c9912-bca9-42fa-a90d-421e9a26c785 is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,690 - INFO - supporting data file UUID: b295de3f-c1ac-42ed-baf4-97cc52e0dba2.
+2024-12-04 06:42:08,690 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vtz.b295de3f-c1ac-42ed-baf4-97cc52e0dba2.chk.
+2024-12-04 06:42:08,690 - INFO - assuming O1_vtz.b295de3f-c1ac-42ed-baf4-97cc52e0dba2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 06:42:08,690 - INFO - parsing ../problem_instances/problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json
+2024-12-04 06:42:08,690 - INFO - problem_instance UUID: 05abb33d-ecea-406f-8832-31a814b26dfd
+2024-12-04 06:42:08,690 - INFO - problem_instance short name: Fe_0
+2024-12-04 06:42:08,690 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 06:42:08,691 - INFO - task UUID: 5b8f4746-a08b-4ec5-92e2-ce55cc2fdb75...
+2024-12-04 06:42:08,692 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,692 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,692 - INFO - number of supporting files: 2
+2024-12-04 06:42:08,692 - INFO - supporting data file UUID: 133ec573-3d06-4582-b2f5-8afe8be8dbe3.
+2024-12-04 06:42:08,692 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe0_vdz.133ec573-3d06-4582-b2f5-8afe8be8dbe3.gz.
+2024-12-04 06:42:08,692 - INFO - assuming fcidump.Fe0_vdz.133ec573-3d06-4582-b2f5-8afe8be8dbe3.gz is an FCIDUMP file.
+2024-12-04 06:42:08,700 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,700 - INFO - instance_data_object_uuid 133ec573-3d06-4582-b2f5-8afe8be8dbe3 is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,700 - INFO - supporting data file UUID: 6644ed13-743e-4f98-8ab9-6c2abf88d032.
+2024-12-04 06:42:08,701 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Fe0_vdz.6644ed13-743e-4f98-8ab9-6c2abf88d032.chk.
+2024-12-04 06:42:08,701 - INFO - assuming Fe0_vdz.6644ed13-743e-4f98-8ab9-6c2abf88d032.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 06:42:08,701 - INFO - task UUID: c63f5f9b-ee73-4887-949b-dd1e74c31874...
+2024-12-04 06:42:08,702 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,702 - INFO - number of orbitals:  88
+2024-12-04 06:42:08,702 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 06:42:08,702 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:08,702 - INFO - moving on ...
+2024-12-04 06:42:08,702 - INFO - parsing ../problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-04 06:42:08,702 - INFO - problem_instance UUID: 7437abf0-1394-47ce-9218-d181f1732112
+2024-12-04 06:42:08,702 - INFO - problem_instance short name: ScO_0
+2024-12-04 06:42:08,702 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 06:42:08,702 - INFO - task UUID: 9fa4fc3a-b0b9-4eaa-99ee-0469ae5a511d...
+2024-12-04 06:42:08,703 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,703 - INFO - number of orbitals:  76
+2024-12-04 06:42:08,703 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 06:42:08,703 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:08,703 - INFO - moving on ...
+2024-12-04 06:42:08,704 - INFO - parsing ../problem_instances/problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json
+2024-12-04 06:42:08,704 - INFO - problem_instance UUID: 33c9a058-7a67-454c-856c-2519ba55b44d
+2024-12-04 06:42:08,704 - INFO - problem_instance short name: Fe_1
+2024-12-04 06:42:08,704 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 06:42:08,704 - INFO - task UUID: a7e26b10-bd6b-457c-978e-9050f6529007...
+2024-12-04 06:42:08,705 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,705 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,705 - INFO - number of supporting files: 2
+2024-12-04 06:42:08,705 - INFO - supporting data file UUID: b57e3b82-2511-4c00-a850-f6aeba98b0b2.
+2024-12-04 06:42:08,705 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe1_vdz.b57e3b82-2511-4c00-a850-f6aeba98b0b2.gz.
+2024-12-04 06:42:08,705 - INFO - assuming fcidump.Fe1_vdz.b57e3b82-2511-4c00-a850-f6aeba98b0b2.gz is an FCIDUMP file.
+2024-12-04 06:42:08,714 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,714 - INFO - instance_data_object_uuid b57e3b82-2511-4c00-a850-f6aeba98b0b2 is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,714 - INFO - supporting data file UUID: eaab709a-c628-4295-85d0-412071d1d7cc.
+2024-12-04 06:42:08,714 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Fe1_vdz.eaab709a-c628-4295-85d0-412071d1d7cc.chk.
+2024-12-04 06:42:08,714 - INFO - assuming Fe1_vdz.eaab709a-c628-4295-85d0-412071d1d7cc.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 06:42:08,714 - INFO - task UUID: 6ab8d16c-b8f3-4780-b278-dad81646ca8c...
+2024-12-04 06:42:08,715 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,716 - INFO - number of orbitals:  88
+2024-12-04 06:42:08,716 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 06:42:08,716 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:08,716 - INFO - moving on ...
+2024-12-04 06:42:08,716 - INFO - parsing ../problem_instances/problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json
+2024-12-04 06:42:08,716 - INFO - problem_instance UUID: 0c1dfb55-f021-409a-80b1-79c8c2908095
+2024-12-04 06:42:08,716 - INFO - problem_instance short name: si2_h6_0
+2024-12-04 06:42:08,716 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 06:42:08,716 - INFO - task UUID: 109f95c5-8561-458c-8f41-72be596b87e6...
+2024-12-04 06:42:08,717 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,717 - INFO - number of orbitals:  66
+2024-12-04 06:42:08,717 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 06:42:08,717 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:08,717 - INFO - moving on ...
+2024-12-04 06:42:08,717 - INFO - parsing ../problem_instances/problem_instance.benzene.f377cc27-366a-45af-b45a-c8478e4b6199.json
+2024-12-04 06:42:08,718 - INFO - problem_instance UUID: f377cc27-366a-45af-b45a-c8478e4b6199
+2024-12-04 06:42:08,718 - INFO - problem_instance short name: benzene
+2024-12-04 06:42:08,718 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 06:42:08,718 - INFO - task UUID: b86457a4-abf4-43c9-9c08-2397e95b7c0f...
+2024-12-04 06:42:08,718 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:08,718 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:08,718 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:08,719 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,719 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,720 - INFO - number of supporting files: 1
+2024-12-04 06:42:08,720 - INFO - supporting data file UUID: 4c655f65-1899-469c-975a-a3caec750697.
+2024-12-04 06:42:08,720 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz.
+2024-12-04 06:42:08,720 - INFO - assuming FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz is an FCIDUMP file.
+2024-12-04 06:42:08,728 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,728 - INFO - instance_data_object_uuid 4c655f65-1899-469c-975a-a3caec750697 is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,728 - INFO - task UUID: 7148b36a-0571-4a41-9239-19a97339f68a...
+2024-12-04 06:42:08,728 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:08,728 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:08,728 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:08,729 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,730 - INFO - number of orbitals:  108
+2024-12-04 06:42:08,730 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 06:42:08,730 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:08,730 - INFO - moving on ...
+2024-12-04 06:42:08,730 - INFO - parsing ../problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json
+2024-12-04 06:42:08,730 - INFO - problem_instance UUID: 3987b2dd-25bc-44e2-b516-dbc3f670a9c3
+2024-12-04 06:42:08,731 - INFO - problem_instance short name: c_o2_0
+2024-12-04 06:42:08,731 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 06:42:08,731 - INFO - task UUID: 615c9d78-2b84-4c7b-ab6b-ba05b188f50a...
+2024-12-04 06:42:08,732 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,732 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,732 - INFO - number of supporting files: 2
+2024-12-04 06:42:08,732 - INFO - supporting data file UUID: b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.
+2024-12-04 06:42:08,732 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz.
+2024-12-04 06:42:08,732 - INFO - assuming fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz is an FCIDUMP file.
+2024-12-04 06:42:08,740 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,740 - INFO - instance_data_object_uuid b45cfaee-dd16-4f80-963d-ab0f9cc4dab5 is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,740 - INFO - supporting data file UUID: 6220544f-c707-41a9-ad9a-40ff8ecd9806.
+2024-12-04 06:42:08,740 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o2_cc-pVDZ.6220544f-c707-41a9-ad9a-40ff8ecd9806.chk.
+2024-12-04 06:42:08,740 - INFO - assuming c_o2_cc-pVDZ.6220544f-c707-41a9-ad9a-40ff8ecd9806.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 06:42:08,740 - INFO - task UUID: a091c1a1-bde2-4a83-bf58-5010f7a8e1d4...
+2024-12-04 06:42:08,742 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,742 - INFO - number of orbitals:  90
+2024-12-04 06:42:08,742 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 06:42:08,742 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:08,742 - INFO - moving on ...
+2024-12-04 06:42:08,742 - INFO - parsing ../problem_instances/problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json
+2024-12-04 06:42:08,742 - INFO - problem_instance UUID: cc7044d7-28e0-4fe2-bd6b-c9c758da4776
+2024-12-04 06:42:08,742 - INFO - problem_instance short name: h2_o2_0
+2024-12-04 06:42:08,742 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 06:42:08,742 - INFO - task UUID: 85743547-31ba-48ff-b854-220e4b9b620f...
+2024-12-04 06:42:08,743 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,744 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,744 - INFO - number of supporting files: 2
+2024-12-04 06:42:08,744 - INFO - supporting data file UUID: 459b2739-8810-4cd9-82c4-4285c36a0193.
+2024-12-04 06:42:08,744 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz.
+2024-12-04 06:42:08,744 - INFO - assuming fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz is an FCIDUMP file.
+2024-12-04 06:42:08,752 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,753 - INFO - instance_data_object_uuid 459b2739-8810-4cd9-82c4-4285c36a0193 is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,753 - INFO - supporting data file UUID: ba9db214-256b-4302-9fc3-53c07a2a38f7.
+2024-12-04 06:42:08,753 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk.
+2024-12-04 06:42:08,753 - INFO - assuming h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 06:42:08,753 - INFO - task UUID: ae328238-7f54-43e2-bf9a-01c60563e578...
+2024-12-04 06:42:08,754 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,754 - INFO - number of orbitals:  88
+2024-12-04 06:42:08,754 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 06:42:08,754 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:08,754 - INFO - moving on ...
+2024-12-04 06:42:08,754 - INFO - parsing ../problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-04 06:42:08,755 - INFO - problem_instance UUID: 0e393c20-3915-42b9-a8aa-29bf53548269
+2024-12-04 06:42:08,755 - INFO - problem_instance short name: cl2_0
+2024-12-04 06:42:08,755 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 06:42:08,755 - INFO - task UUID: c01649e2-8c5c-4827-a037-1ede2159e558...
+2024-12-04 06:42:08,756 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,756 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,756 - INFO - number of supporting files: 2
+2024-12-04 06:42:08,756 - INFO - supporting data file UUID: 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.
+2024-12-04 06:42:08,756 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz.
+2024-12-04 06:42:08,756 - INFO - assuming fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz is an FCIDUMP file.
+2024-12-04 06:42:08,765 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,765 - INFO - instance_data_object_uuid 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52 is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,765 - INFO - supporting data file UUID: 5277b7f4-854c-45a4-a98e-95db9b40c071.
+2024-12-04 06:42:08,765 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk.
+2024-12-04 06:42:08,765 - INFO - assuming cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 06:42:08,765 - INFO - task UUID: 214bb702-d7bc-4141-8cf3-f6979ba0f67a...
+2024-12-04 06:42:08,766 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,766 - INFO - number of orbitals:  118
+2024-12-04 06:42:08,766 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 06:42:08,766 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:08,766 - INFO - moving on ...
+2024-12-04 06:42:08,766 - INFO - task UUID: 35e4c771-0f4f-4413-b42f-132f1e606cb0...
+2024-12-04 06:42:08,767 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,767 - INFO - number of orbitals:  68
+2024-12-04 06:42:08,768 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 06:42:08,768 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:08,768 - INFO - moving on ...
+2024-12-04 06:42:08,768 - INFO - parsing ../problem_instances/problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
+2024-12-04 06:42:08,768 - INFO - problem_instance UUID: 7213642b-5f16-48be-d5e5-2bc42ebb8526
+2024-12-04 06:42:08,768 - INFO - problem_instance short name: ru_mono
+2024-12-04 06:42:08,768 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-04 06:42:08,768 - INFO - task UUID: 5509795a-90ce-45d6-b03d-db956a5da5b2...
+2024-12-04 06:42:08,768 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:08,768 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:08,768 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:08,769 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,770 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,770 - INFO - number of supporting files: 1
+2024-12-04 06:42:08,770 - INFO - supporting data file UUID: cb60079d-5a30-4e3a-89d5-dbe95822df5e.
+2024-12-04 06:42:08,770 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz.
+2024-12-04 06:42:08,770 - INFO - assuming fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz is an FCIDUMP file.
+2024-12-04 06:42:08,778 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,778 - INFO - instance_data_object_uuid cb60079d-5a30-4e3a-89d5-dbe95822df5e is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,779 - INFO - task UUID: bc3520b5-bf25-4a43-892c-8d7e9a690fe2...
+2024-12-04 06:42:08,779 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:08,779 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:08,779 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:08,780 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,780 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,780 - INFO - number of supporting files: 1
+2024-12-04 06:42:08,780 - INFO - supporting data file UUID: 4811297e-a8df-4150-9d4d-376fd0c6e9cd.
+2024-12-04 06:42:08,780 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz.
+2024-12-04 06:42:08,780 - INFO - assuming fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz is an FCIDUMP file.
+2024-12-04 06:42:08,788 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,789 - INFO - instance_data_object_uuid 4811297e-a8df-4150-9d4d-376fd0c6e9cd is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,789 - INFO - task UUID: d937e005-3688-4138-9465-426798087395...
+2024-12-04 06:42:08,789 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:08,789 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:08,789 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:08,790 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,791 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,791 - INFO - number of supporting files: 1
+2024-12-04 06:42:08,791 - INFO - supporting data file UUID: 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.
+2024-12-04 06:42:08,791 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz.
+2024-12-04 06:42:08,791 - INFO - assuming fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz is an FCIDUMP file.
+2024-12-04 06:42:08,799 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,799 - INFO - instance_data_object_uuid 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,799 - INFO - task UUID: ace55695-1ca9-4153-8fd4-55ed6658cf8c...
+2024-12-04 06:42:08,799 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:08,799 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:08,799 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:08,800 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,801 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,801 - INFO - number of supporting files: 1
+2024-12-04 06:42:08,801 - INFO - supporting data file UUID: a2417602-4e97-4395-b3f0-1e29262c8053.
+2024-12-04 06:42:08,801 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz.
+2024-12-04 06:42:08,801 - INFO - assuming fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz is an FCIDUMP file.
+2024-12-04 06:42:08,809 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,809 - INFO - instance_data_object_uuid a2417602-4e97-4395-b3f0-1e29262c8053 is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,809 - INFO - task UUID: dab492c3-27fe-4ac3-8c98-de2563caf66c...
+2024-12-04 06:42:08,810 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:08,810 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:08,810 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:08,811 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,811 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,811 - INFO - number of supporting files: 1
+2024-12-04 06:42:08,812 - INFO - supporting data file UUID: 51f7d629-9a0e-4688-8562-59a5f0c0a404.
+2024-12-04 06:42:08,812 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz.
+2024-12-04 06:42:08,812 - INFO - assuming fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz is an FCIDUMP file.
+2024-12-04 06:42:08,820 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,821 - INFO - instance_data_object_uuid 51f7d629-9a0e-4688-8562-59a5f0c0a404 is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,821 - INFO - task UUID: a475af8e-cb0b-4533-906d-a6b8eda313e7...
+2024-12-04 06:42:08,821 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:08,821 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:08,821 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:08,822 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,822 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,822 - INFO - number of supporting files: 1
+2024-12-04 06:42:08,822 - INFO - supporting data file UUID: 7be1766a-b3f7-4779-9a69-f4358645831b.
+2024-12-04 06:42:08,823 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz.
+2024-12-04 06:42:08,823 - INFO - assuming fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz is an FCIDUMP file.
+2024-12-04 06:42:08,831 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,831 - INFO - instance_data_object_uuid 7be1766a-b3f7-4779-9a69-f4358645831b is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,831 - INFO - parsing ../problem_instances/problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json
+2024-12-04 06:42:08,831 - INFO - problem_instance UUID: 1448d27d-bfa9-470f-a6c8-864a295b66f4
+2024-12-04 06:42:08,831 - INFO - problem_instance short name: Cu_0
+2024-12-04 06:42:08,831 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 06:42:08,831 - INFO - task UUID: 7f0518e8-e2c8-4912-8268-4de4cd504084...
+2024-12-04 06:42:08,832 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,832 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,832 - INFO - number of supporting files: 2
+2024-12-04 06:42:08,832 - INFO - supporting data file UUID: 48434e2f-f09e-474e-b98c-af180386a258.
+2024-12-04 06:42:08,832 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu0_vdz.48434e2f-f09e-474e-b98c-af180386a258.gz.
+2024-12-04 06:42:08,832 - INFO - assuming fcidump.Cu0_vdz.48434e2f-f09e-474e-b98c-af180386a258.gz is an FCIDUMP file.
+2024-12-04 06:42:08,840 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,840 - INFO - instance_data_object_uuid 48434e2f-f09e-474e-b98c-af180386a258 is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,840 - INFO - supporting data file UUID: 08885387-3319-4489-9487-56a333abf06b.
+2024-12-04 06:42:08,840 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cu0_vdz.08885387-3319-4489-9487-56a333abf06b.chk.
+2024-12-04 06:42:08,840 - INFO - assuming Cu0_vdz.08885387-3319-4489-9487-56a333abf06b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 06:42:08,840 - INFO - task UUID: 0f5171c4-cf55-4a82-99a2-c72edebce9c9...
+2024-12-04 06:42:08,841 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,842 - INFO - number of orbitals:  88
+2024-12-04 06:42:08,842 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 06:42:08,842 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:08,842 - INFO - moving on ...
+2024-12-04 06:42:08,842 - INFO - parsing ../problem_instances/problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json
+2024-12-04 06:42:08,842 - INFO - problem_instance UUID: 8846a90e-96cb-4bc3-ad06-5388212f728e
+2024-12-04 06:42:08,842 - INFO - problem_instance short name: h_c_n_0
+2024-12-04 06:42:08,842 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 06:42:08,842 - INFO - task UUID: 94db0c2c-89f6-4c3d-b886-a3a6a2bdad1d...
+2024-12-04 06:42:08,843 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,843 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,843 - INFO - number of supporting files: 2
+2024-12-04 06:42:08,843 - INFO - supporting data file UUID: 8ab023ed-7cdf-49e6-87d9-369a13f2ac82.
+2024-12-04 06:42:08,843 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz.
+2024-12-04 06:42:08,843 - INFO - assuming fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz is an FCIDUMP file.
+2024-12-04 06:42:08,851 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,852 - INFO - instance_data_object_uuid 8ab023ed-7cdf-49e6-87d9-369a13f2ac82 is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,852 - INFO - supporting data file UUID: 46053168-a236-4e18-a305-965bdce3e019.
+2024-12-04 06:42:08,852 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk.
+2024-12-04 06:42:08,852 - INFO - assuming h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 06:42:08,852 - INFO - task UUID: c5ef4702-fc8d-4168-b594-8d5872fdb523...
+2024-12-04 06:42:08,853 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,853 - INFO - number of orbitals:  74
+2024-12-04 06:42:08,853 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 06:42:08,853 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:08,853 - INFO - moving on ...
+2024-12-04 06:42:08,853 - INFO - parsing ../problem_instances/problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json
+2024-12-04 06:42:08,853 - INFO - problem_instance UUID: 2e61ba35-b6b0-42b5-b3e8-d25bd83145ba
+2024-12-04 06:42:08,853 - INFO - problem_instance short name: p2_0
+2024-12-04 06:42:08,853 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 06:42:08,853 - INFO - task UUID: 084acde0-d1c7-4721-aa45-acb4832e0998...
+2024-12-04 06:42:08,854 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,854 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,854 - INFO - number of supporting files: 2
+2024-12-04 06:42:08,854 - INFO - supporting data file UUID: 7702bafa-2620-4d12-8ec6-e8c6246d385a.
+2024-12-04 06:42:08,855 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz.
+2024-12-04 06:42:08,855 - INFO - assuming fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz is an FCIDUMP file.
+2024-12-04 06:42:08,863 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,863 - INFO - instance_data_object_uuid 7702bafa-2620-4d12-8ec6-e8c6246d385a is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,863 - INFO - supporting data file UUID: f08ade09-d3e1-469c-8d7f-3a6b8734e06e.
+2024-12-04 06:42:08,863 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk.
+2024-12-04 06:42:08,863 - INFO - assuming p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 06:42:08,863 - INFO - task UUID: e61df0de-0a97-4204-9fb9-3995c30d7999...
+2024-12-04 06:42:08,864 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,864 - INFO - number of orbitals:  118
+2024-12-04 06:42:08,865 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 06:42:08,865 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:08,865 - INFO - moving on ...
+2024-12-04 06:42:08,865 - INFO - task UUID: 23a06c81-be81-4f88-98ab-9e7030c909ef...
+2024-12-04 06:42:08,866 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,866 - INFO - number of orbitals:  68
+2024-12-04 06:42:08,866 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 06:42:08,866 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:08,866 - INFO - moving on ...
+2024-12-04 06:42:08,866 - INFO - parsing ../problem_instances/problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json
+2024-12-04 06:42:08,866 - INFO - problem_instance UUID: c1e4c7dd-2dc4-4dd0-889d-fb34f602965a
+2024-12-04 06:42:08,866 - INFO - problem_instance short name: Ti_0
+2024-12-04 06:42:08,866 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 06:42:08,866 - INFO - task UUID: ab61c91a-68ea-401f-a3ad-392e83ee802e...
+2024-12-04 06:42:08,867 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,867 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,867 - INFO - number of supporting files: 2
+2024-12-04 06:42:08,867 - INFO - supporting data file UUID: cdae3a0c-d613-4375-ab65-7088244b54ef.
+2024-12-04 06:42:08,867 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti0_vdz.cdae3a0c-d613-4375-ab65-7088244b54ef.gz.
+2024-12-04 06:42:08,868 - INFO - assuming fcidump.Ti0_vdz.cdae3a0c-d613-4375-ab65-7088244b54ef.gz is an FCIDUMP file.
+2024-12-04 06:42:08,876 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,876 - INFO - instance_data_object_uuid cdae3a0c-d613-4375-ab65-7088244b54ef is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,876 - INFO - supporting data file UUID: 83c3df6f-5621-477f-8fad-7bddcb60c363.
+2024-12-04 06:42:08,876 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Ti0_vdz.83c3df6f-5621-477f-8fad-7bddcb60c363.chk.
+2024-12-04 06:42:08,876 - INFO - assuming Ti0_vdz.83c3df6f-5621-477f-8fad-7bddcb60c363.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 06:42:08,876 - INFO - task UUID: 0c023ffe-8453-4f5f-b29e-7863589fb191...
+2024-12-04 06:42:08,877 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,877 - INFO - number of orbitals:  88
+2024-12-04 06:42:08,877 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 06:42:08,877 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:08,878 - INFO - moving on ...
+2024-12-04 06:42:08,878 - INFO - parsing ../problem_instances/problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json
+2024-12-04 06:42:08,878 - INFO - problem_instance UUID: 9fbd9b4c-5ea9-4095-af7b-7d4491399e42
+2024-12-04 06:42:08,878 - INFO - problem_instance short name: c2_h4_0
+2024-12-04 06:42:08,878 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 06:42:08,878 - INFO - task UUID: 26423f2e-e3e1-4bbb-b2ff-52bdae87d65b...
+2024-12-04 06:42:08,879 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,879 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,879 - INFO - number of supporting files: 2
+2024-12-04 06:42:08,879 - INFO - supporting data file UUID: 40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.
+2024-12-04 06:42:08,879 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h4_cc-pVDZ.40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.gz.
+2024-12-04 06:42:08,879 - INFO - assuming fcidump.c2_h4_cc-pVDZ.40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.gz is an FCIDUMP file.
+2024-12-04 06:42:08,887 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,887 - INFO - instance_data_object_uuid 40035d66-75b8-4b6e-95e5-8b1a3ff1a61d is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,887 - INFO - supporting data file UUID: f563c847-e680-4452-8320-aa3b4e8aa3b7.
+2024-12-04 06:42:08,887 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h4_cc-pVDZ.f563c847-e680-4452-8320-aa3b4e8aa3b7.chk.
+2024-12-04 06:42:08,888 - INFO - assuming c2_h4_cc-pVDZ.f563c847-e680-4452-8320-aa3b4e8aa3b7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 06:42:08,888 - INFO - task UUID: 9757b7c2-d420-4ebb-8da7-38238951a5ca...
+2024-12-04 06:42:08,889 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,889 - INFO - number of orbitals:  116
+2024-12-04 06:42:08,889 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 06:42:08,889 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:08,889 - INFO - moving on ...
+2024-12-04 06:42:08,889 - INFO - parsing ../problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json
+2024-12-04 06:42:08,889 - INFO - problem_instance UUID: e2212cdf-adef-454a-b218-05041d723c55
+2024-12-04 06:42:08,889 - INFO - problem_instance short name: MnO_0
+2024-12-04 06:42:08,889 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 06:42:08,889 - INFO - task UUID: f0ee8150-86e2-4f9e-ae35-95af38f3c69e...
+2024-12-04 06:42:08,890 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,890 - INFO - number of orbitals:  76
+2024-12-04 06:42:08,890 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 06:42:08,890 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:08,890 - INFO - moving on ...
+2024-12-04 06:42:08,890 - INFO - parsing ../problem_instances/problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
+2024-12-04 06:42:08,891 - INFO - problem_instance UUID: a8895776-3583-4884-fbc7-d6f9df21a7ac
+2024-12-04 06:42:08,891 - INFO - problem_instance short name: fe_red
+2024-12-04 06:42:08,891 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-04 06:42:08,891 - INFO - task UUID: 4970c526-817f-4c04-8d7e-797526d5948d...
+2024-12-04 06:42:08,891 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:08,891 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:08,891 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:08,892 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,892 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,892 - INFO - number of supporting files: 1
+2024-12-04 06:42:08,892 - INFO - supporting data file UUID: 79e71b3e-6364-4972-b4b3-07841fa8ba97.
+2024-12-04 06:42:08,892 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.gz.
+2024-12-04 06:42:08,892 - INFO - assuming fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.gz is an FCIDUMP file.
+2024-12-04 06:42:08,901 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,901 - INFO - instance_data_object_uuid 79e71b3e-6364-4972-b4b3-07841fa8ba97 is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,901 - INFO - task UUID: d27fb590-4e90-4d5a-bdb8-37fbf22f528b...
+2024-12-04 06:42:08,901 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:08,901 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:08,901 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:08,902 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,903 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,903 - INFO - number of supporting files: 1
+2024-12-04 06:42:08,903 - INFO - supporting data file UUID: e8f72c80-2fde-4bdc-ac1e-07220942f1c2.
+2024-12-04 06:42:08,903 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.51_6acme_0.2_old.e8f72c80-2fde-4bdc-ac1e-07220942f1c2.gz.
+2024-12-04 06:42:08,903 - INFO - assuming fcidump.51_6acme_0.2_old.e8f72c80-2fde-4bdc-ac1e-07220942f1c2.gz is an FCIDUMP file.
+2024-12-04 06:42:08,911 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,911 - INFO - instance_data_object_uuid e8f72c80-2fde-4bdc-ac1e-07220942f1c2 is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,911 - INFO - task UUID: a7cd2501-2f67-4fcd-b428-f6620f3596fe...
+2024-12-04 06:42:08,911 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:08,911 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:08,911 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:08,912 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,913 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,913 - INFO - number of supporting files: 1
+2024-12-04 06:42:08,913 - INFO - supporting data file UUID: 4854c3ff-b3ce-462b-ab8e-0b132cd880d0.
+2024-12-04 06:42:08,913 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.52_6acme_0.2_old.4854c3ff-b3ce-462b-ab8e-0b132cd880d0.gz.
+2024-12-04 06:42:08,913 - INFO - assuming fcidump.52_6acme_0.2_old.4854c3ff-b3ce-462b-ab8e-0b132cd880d0.gz is an FCIDUMP file.
+2024-12-04 06:42:08,921 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,921 - INFO - instance_data_object_uuid 4854c3ff-b3ce-462b-ab8e-0b132cd880d0 is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,921 - INFO - task UUID: d3bcc63c-57ad-4346-8290-e36447186440...
+2024-12-04 06:42:08,921 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:08,921 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:08,921 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:08,922 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,923 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,923 - INFO - number of supporting files: 1
+2024-12-04 06:42:08,923 - INFO - supporting data file UUID: 379a0693-4ac3-4ff0-be33-7be3f6cad84f.
+2024-12-04 06:42:08,923 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.gz.
+2024-12-04 06:42:08,923 - INFO - assuming fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.gz is an FCIDUMP file.
+2024-12-04 06:42:08,931 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,931 - INFO - instance_data_object_uuid 379a0693-4ac3-4ff0-be33-7be3f6cad84f is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,931 - INFO - task UUID: 41907f9f-923d-49e3-80a9-519962110ae7...
+2024-12-04 06:42:08,931 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:08,931 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:08,931 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:08,932 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,933 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,933 - INFO - number of supporting files: 1
+2024-12-04 06:42:08,933 - INFO - supporting data file UUID: 22ab7092-61bb-401f-ac43-912ec10ea48b.
+2024-12-04 06:42:08,933 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.54_ts56_0.2_old.22ab7092-61bb-401f-ac43-912ec10ea48b.gz.
+2024-12-04 06:42:08,933 - INFO - assuming fcidump.54_ts56_0.2_old.22ab7092-61bb-401f-ac43-912ec10ea48b.gz is an FCIDUMP file.
+2024-12-04 06:42:08,941 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,941 - INFO - instance_data_object_uuid 22ab7092-61bb-401f-ac43-912ec10ea48b is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,941 - INFO - task UUID: ad9ceeaf-d7be-46b7-95a9-15bfd33f5022...
+2024-12-04 06:42:08,941 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:08,941 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:08,941 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:08,943 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,943 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,943 - INFO - number of supporting files: 1
+2024-12-04 06:42:08,943 - INFO - supporting data file UUID: 8a8780b0-a0ba-4b7e-9847-589302123e86.
+2024-12-04 06:42:08,943 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.55_ts56_0.2_old.8a8780b0-a0ba-4b7e-9847-589302123e86.gz.
+2024-12-04 06:42:08,944 - INFO - assuming fcidump.55_ts56_0.2_old.8a8780b0-a0ba-4b7e-9847-589302123e86.gz is an FCIDUMP file.
+2024-12-04 06:42:08,953 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,953 - INFO - instance_data_object_uuid 8a8780b0-a0ba-4b7e-9847-589302123e86 is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,953 - INFO - task UUID: adecdd92-73c7-416d-90da-b7a3da7ed50b...
+2024-12-04 06:42:08,953 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:08,953 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:08,953 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:08,955 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,955 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,955 - INFO - number of supporting files: 1
+2024-12-04 06:42:08,955 - INFO - supporting data file UUID: e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.
+2024-12-04 06:42:08,955 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.gz.
+2024-12-04 06:42:08,955 - INFO - assuming fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.gz is an FCIDUMP file.
+2024-12-04 06:42:08,964 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,964 - INFO - instance_data_object_uuid e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,964 - INFO - task UUID: 03c70feb-49b8-4113-831a-05e3ae55c66b...
+2024-12-04 06:42:08,964 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:08,964 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:08,964 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:08,965 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,966 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,966 - INFO - number of supporting files: 1
+2024-12-04 06:42:08,966 - INFO - supporting data file UUID: eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.
+2024-12-04 06:42:08,966 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.57_5_0.2_old.eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.gz.
+2024-12-04 06:42:08,966 - INFO - assuming fcidump.57_5_0.2_old.eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.gz is an FCIDUMP file.
+2024-12-04 06:42:08,975 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,975 - INFO - instance_data_object_uuid eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047 is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,975 - INFO - task UUID: 0e936335-6370-4587-92f0-02eafaf650ed...
+2024-12-04 06:42:08,975 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:08,975 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:08,975 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:08,976 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,977 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,977 - INFO - number of supporting files: 1
+2024-12-04 06:42:08,977 - INFO - supporting data file UUID: 5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.
+2024-12-04 06:42:08,977 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.58_5_0.2_old.5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.gz.
+2024-12-04 06:42:08,977 - INFO - assuming fcidump.58_5_0.2_old.5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.gz is an FCIDUMP file.
+2024-12-04 06:42:08,986 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,986 - INFO - instance_data_object_uuid 5f3178b5-0ad3-469a-ae08-e9ecdc637ed3 is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,987 - INFO - parsing ../problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-04 06:42:08,987 - INFO - problem_instance UUID: 0e393c20-3915-42b9-a8aa-29bf53548269
+2024-12-04 06:42:08,987 - INFO - problem_instance short name: cl2_0
+2024-12-04 06:42:08,987 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 06:42:08,987 - INFO - task UUID: c01649e2-8c5c-4827-a037-1ede2159e558...
+2024-12-04 06:42:08,988 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,988 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:08,988 - INFO - number of supporting files: 2
+2024-12-04 06:42:08,988 - INFO - supporting data file UUID: 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.
+2024-12-04 06:42:08,988 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz.
+2024-12-04 06:42:08,988 - INFO - assuming fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz is an FCIDUMP file.
+2024-12-04 06:42:08,997 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:08,997 - INFO - instance_data_object_uuid 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52 is already in the feature database.  Skipping it!
+2024-12-04 06:42:08,997 - INFO - supporting data file UUID: 5277b7f4-854c-45a4-a98e-95db9b40c071.
+2024-12-04 06:42:08,997 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk.
+2024-12-04 06:42:08,997 - INFO - assuming cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 06:42:08,997 - INFO - task UUID: 214bb702-d7bc-4141-8cf3-f6979ba0f67a...
+2024-12-04 06:42:08,998 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:08,998 - INFO - number of orbitals:  118
+2024-12-04 06:42:08,999 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 06:42:08,999 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:08,999 - INFO - moving on ...
+2024-12-04 06:42:08,999 - INFO - task UUID: 35e4c771-0f4f-4413-b42f-132f1e606cb0...
+2024-12-04 06:42:09,000 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,000 - INFO - number of orbitals:  68
+2024-12-04 06:42:09,000 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 06:42:09,000 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:09,000 - INFO - moving on ...
+2024-12-04 06:42:09,000 - INFO - parsing ../problem_instances/problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json
+2024-12-04 06:42:09,000 - INFO - problem_instance UUID: e3e78b41-577d-4536-a63f-7e968eeb6493
+2024-12-04 06:42:09,000 - INFO - problem_instance short name: f2_0
+2024-12-04 06:42:09,000 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 06:42:09,000 - INFO - task UUID: 94fc2317-29af-43a1-aaec-dade9850ca27...
+2024-12-04 06:42:09,001 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,001 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:09,001 - INFO - number of supporting files: 2
+2024-12-04 06:42:09,001 - INFO - supporting data file UUID: ac269a87-2bc4-458e-8f4a-64f524c77044.
+2024-12-04 06:42:09,001 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz.
+2024-12-04 06:42:09,001 - INFO - assuming fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz is an FCIDUMP file.
+2024-12-04 06:42:09,010 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:09,010 - INFO - instance_data_object_uuid ac269a87-2bc4-458e-8f4a-64f524c77044 is already in the feature database.  Skipping it!
+2024-12-04 06:42:09,010 - INFO - supporting data file UUID: 6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.
+2024-12-04 06:42:09,010 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk.
+2024-12-04 06:42:09,010 - INFO - assuming f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 06:42:09,010 - INFO - task UUID: fa8e83f2-cec5-4609-9b77-d713608a6b53...
+2024-12-04 06:42:09,012 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,012 - INFO - number of orbitals:  110
+2024-12-04 06:42:09,012 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 06:42:09,012 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:09,012 - INFO - moving on ...
+2024-12-04 06:42:09,012 - INFO - task UUID: 3fb371ad-c738-40ae-b9ae-80e5bce8f2ac...
+2024-12-04 06:42:09,013 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,013 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:09,013 - INFO - number of supporting files: 2
+2024-12-04 06:42:09,013 - INFO - supporting data file UUID: 3c3967d4-17c1-4947-9465-b9223b01e694.
+2024-12-04 06:42:09,013 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVTZ.3c3967d4-17c1-4947-9465-b9223b01e694.gz.
+2024-12-04 06:42:09,013 - INFO - assuming fcidump.f2_cc-pVTZ.3c3967d4-17c1-4947-9465-b9223b01e694.gz is an FCIDUMP file.
+2024-12-04 06:42:09,023 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:09,023 - INFO - instance_data_object_uuid 3c3967d4-17c1-4947-9465-b9223b01e694 is already in the feature database.  Skipping it!
+2024-12-04 06:42:09,023 - INFO - supporting data file UUID: 8627efa5-5412-4e91-9cd0-2a582c3c7c20.
+2024-12-04 06:42:09,023 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVTZ.8627efa5-5412-4e91-9cd0-2a582c3c7c20.chk.
+2024-12-04 06:42:09,023 - INFO - assuming f2_cc-pVTZ.8627efa5-5412-4e91-9cd0-2a582c3c7c20.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 06:42:09,023 - INFO - parsing ../problem_instances/problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json
+2024-12-04 06:42:09,023 - INFO - problem_instance UUID: 02a8c4e9-9d15-4742-b4cc-7f47f69da0e5
+2024-12-04 06:42:09,023 - INFO - problem_instance short name: Cr_1
+2024-12-04 06:42:09,023 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 06:42:09,023 - INFO - task UUID: b24b71b9-971a-4aca-9fc0-7198d16ca9ed...
+2024-12-04 06:42:09,025 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,025 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:09,025 - INFO - number of supporting files: 2
+2024-12-04 06:42:09,025 - INFO - supporting data file UUID: 69a1826c-1bee-4855-8f5f-5df29035bfca.
+2024-12-04 06:42:09,025 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr1_vdz.69a1826c-1bee-4855-8f5f-5df29035bfca.gz.
+2024-12-04 06:42:09,025 - INFO - assuming fcidump.Cr1_vdz.69a1826c-1bee-4855-8f5f-5df29035bfca.gz is an FCIDUMP file.
+2024-12-04 06:42:09,033 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:09,033 - INFO - instance_data_object_uuid 69a1826c-1bee-4855-8f5f-5df29035bfca is already in the feature database.  Skipping it!
+2024-12-04 06:42:09,033 - INFO - supporting data file UUID: 4ead3f70-392f-45e8-aa0d-f5e364d389d7.
+2024-12-04 06:42:09,033 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cr1_vdz.4ead3f70-392f-45e8-aa0d-f5e364d389d7.chk.
+2024-12-04 06:42:09,033 - INFO - assuming Cr1_vdz.4ead3f70-392f-45e8-aa0d-f5e364d389d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 06:42:09,033 - INFO - task UUID: e604a906-55fa-4b3f-bf17-c24a30312b84...
+2024-12-04 06:42:09,034 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,034 - INFO - number of orbitals:  135
+2024-12-04 06:42:09,034 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 06:42:09,035 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:09,035 - INFO - moving on ...
+2024-12-04 06:42:09,035 - INFO - task UUID: f4b120e9-acd0-4c7c-89e2-cc082f52f5cf...
+2024-12-04 06:42:09,035 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,036 - INFO - number of orbitals:  88
+2024-12-04 06:42:09,036 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 06:42:09,036 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:09,036 - INFO - moving on ...
+2024-12-04 06:42:09,036 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
+2024-12-04 06:42:09,036 - INFO - problem_instance UUID: 8db449b1-265b-4a66-b965-a2b4833a88d1
+2024-12-04 06:42:09,036 - INFO - problem_instance short name: planted_solution_0009
+2024-12-04 06:42:09,036 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 06:42:09,036 - INFO - task UUID: 8f373cb0-952d-48c6-a871-8a10e52e7c19...
+2024-12-04 06:42:09,037 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,037 - INFO - number of orbitals:  69
+2024-12-04 06:42:09,037 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 06:42:09,037 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:09,037 - INFO - moving on ...
+2024-12-04 06:42:09,037 - INFO - parsing ../problem_instances/problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json
+2024-12-04 06:42:09,037 - INFO - problem_instance UUID: f1a6b508-75e8-4afb-9c81-fc61af11b523
+2024-12-04 06:42:09,037 - INFO - problem_instance short name: n2_h4_0
+2024-12-04 06:42:09,037 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 06:42:09,038 - INFO - task UUID: 828c931b-4d5a-486e-ba26-abb293c1ccef...
+2024-12-04 06:42:09,038 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,039 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:09,039 - INFO - number of supporting files: 2
+2024-12-04 06:42:09,039 - INFO - supporting data file UUID: aba33661-3ce8-4f28-824f-e98244906d94.
+2024-12-04 06:42:09,039 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_h4_cc-pVDZ.aba33661-3ce8-4f28-824f-e98244906d94.gz.
+2024-12-04 06:42:09,039 - INFO - assuming fcidump.n2_h4_cc-pVDZ.aba33661-3ce8-4f28-824f-e98244906d94.gz is an FCIDUMP file.
+2024-12-04 06:42:09,047 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:09,047 - INFO - instance_data_object_uuid aba33661-3ce8-4f28-824f-e98244906d94 is already in the feature database.  Skipping it!
+2024-12-04 06:42:09,047 - INFO - supporting data file UUID: 93193d14-3f99-4495-bcf8-e60f9d863904.
+2024-12-04 06:42:09,047 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_h4_cc-pVDZ.93193d14-3f99-4495-bcf8-e60f9d863904.chk.
+2024-12-04 06:42:09,047 - INFO - assuming n2_h4_cc-pVDZ.93193d14-3f99-4495-bcf8-e60f9d863904.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 06:42:09,047 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
+2024-12-04 06:42:09,048 - INFO - problem_instance UUID: a37c86c0-1937-4f05-83ab-08a5fd104b7e
+2024-12-04 06:42:09,048 - INFO - problem_instance short name: planted_solution_0003
+2024-12-04 06:42:09,048 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 06:42:09,048 - INFO - task UUID: 472bbfb1-c081-4df6-b966-32ce1194ab8c...
+2024-12-04 06:42:09,049 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,049 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:09,049 - INFO - number of supporting files: 1
+2024-12-04 06:42:09,049 - INFO - supporting data file UUID: efddd28a-383d-4929-9335-22e54ba2ffbe.
+2024-12-04 06:42:09,049 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz.
+2024-12-04 06:42:09,049 - INFO - assuming fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz is an FCIDUMP file.
+2024-12-04 06:42:09,057 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:09,058 - INFO - instance_data_object_uuid efddd28a-383d-4929-9335-22e54ba2ffbe is already in the feature database.  Skipping it!
+2024-12-04 06:42:09,058 - INFO - parsing ../problem_instances/problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json
+2024-12-04 06:42:09,058 - INFO - problem_instance UUID: 127cfea5-8a7d-45a0-9012-949816a0b8d9
+2024-12-04 06:42:09,058 - INFO - problem_instance short name: n_h3_0
+2024-12-04 06:42:09,058 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 06:42:09,058 - INFO - task UUID: 77c3a92c-066c-4043-a4a1-5e8324014d0b...
+2024-12-04 06:42:09,059 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,059 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:09,059 - INFO - number of supporting files: 2
+2024-12-04 06:42:09,060 - INFO - supporting data file UUID: 9820e181-088a-4b00-8a14-8cafb952ccdd.
+2024-12-04 06:42:09,060 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz.
+2024-12-04 06:42:09,060 - INFO - assuming fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz is an FCIDUMP file.
+2024-12-04 06:42:09,068 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:09,068 - INFO - instance_data_object_uuid 9820e181-088a-4b00-8a14-8cafb952ccdd is already in the feature database.  Skipping it!
+2024-12-04 06:42:09,068 - INFO - supporting data file UUID: e3cda046-ae0d-47d9-b012-7f1e5f632f71.
+2024-12-04 06:42:09,068 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk.
+2024-12-04 06:42:09,068 - INFO - assuming n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 06:42:09,068 - INFO - task UUID: 1094e868-f84e-403b-9b54-50802b1cdb60...
+2024-12-04 06:42:09,069 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,070 - INFO - number of orbitals:  72
+2024-12-04 06:42:09,070 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 06:42:09,070 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:09,070 - INFO - moving on ...
+2024-12-04 06:42:09,070 - INFO - parsing ../problem_instances/problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json
+2024-12-04 06:42:09,070 - INFO - problem_instance UUID: 55d0ed82-0560-4448-8459-c2ba00654d9d
+2024-12-04 06:42:09,070 - INFO - problem_instance short name: FeO_0
+2024-12-04 06:42:09,070 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 06:42:09,070 - INFO - task UUID: b8344eb5-f574-4198-b917-8312240ba288...
+2024-12-04 06:42:09,071 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,071 - INFO - number of orbitals:  76
+2024-12-04 06:42:09,071 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 06:42:09,071 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:09,071 - INFO - moving on ...
+2024-12-04 06:42:09,071 - INFO - parsing ../problem_instances/problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json
+2024-12-04 06:42:09,071 - INFO - problem_instance UUID: e0f6ed02-6502-454b-bf2c-e7994e0510f4
+2024-12-04 06:42:09,071 - INFO - problem_instance short name: c_h4_0
+2024-12-04 06:42:09,071 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 06:42:09,072 - INFO - task UUID: 443371ce-c80d-450d-b281-ac1c4d5ecc4d...
+2024-12-04 06:42:09,072 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,073 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:09,073 - INFO - number of supporting files: 2
+2024-12-04 06:42:09,073 - INFO - supporting data file UUID: a7321b5d-4730-4ace-9ff8-734ec07f3fef.
+2024-12-04 06:42:09,073 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz.
+2024-12-04 06:42:09,073 - INFO - assuming fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz is an FCIDUMP file.
+2024-12-04 06:42:09,081 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:09,082 - INFO - instance_data_object_uuid a7321b5d-4730-4ace-9ff8-734ec07f3fef is already in the feature database.  Skipping it!
+2024-12-04 06:42:09,082 - INFO - supporting data file UUID: 02b1e2b3-66f7-4004-9f27-94d407ab51e1.
+2024-12-04 06:42:09,082 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk.
+2024-12-04 06:42:09,082 - INFO - assuming c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 06:42:09,082 - INFO - task UUID: f936469c-1d1e-4295-a006-84a778c1714c...
+2024-12-04 06:42:09,083 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,083 - INFO - number of orbitals:  86
+2024-12-04 06:42:09,083 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 06:42:09,083 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:09,083 - INFO - moving on ...
+2024-12-04 06:42:09,083 - INFO - parsing ../problem_instances/problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
+2024-12-04 06:42:09,083 - INFO - problem_instance UUID: cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8
+2024-12-04 06:42:09,083 - INFO - problem_instance short name: mn_mono
+2024-12-04 06:42:09,083 - INFO - contains 8 associated tasks (Hamiltonians).
+2024-12-04 06:42:09,084 - INFO - task UUID: de3ea361-c2d3-4ab6-add4-ccd43cea6aa8...
+2024-12-04 06:42:09,084 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:09,084 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:09,084 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:09,085 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,085 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:09,085 - INFO - number of supporting files: 1
+2024-12-04 06:42:09,085 - INFO - supporting data file UUID: 68af0b80-3d27-4aba-84f9-bcdd30a9255b.
+2024-12-04 06:42:09,085 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz.
+2024-12-04 06:42:09,085 - INFO - assuming fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz is an FCIDUMP file.
+2024-12-04 06:42:09,094 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:09,094 - INFO - instance_data_object_uuid 68af0b80-3d27-4aba-84f9-bcdd30a9255b is already in the feature database.  Skipping it!
+2024-12-04 06:42:09,094 - INFO - task UUID: 6c39d3a7-c71a-4049-a8c7-3a3a4b61d8da...
+2024-12-04 06:42:09,094 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:09,094 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:09,094 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:09,095 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,096 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:09,096 - INFO - number of supporting files: 1
+2024-12-04 06:42:09,096 - INFO - supporting data file UUID: 28a7820f-63fe-4920-aeec-a7ffe7e55d83.
+2024-12-04 06:42:09,096 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz.
+2024-12-04 06:42:09,096 - INFO - assuming fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz is an FCIDUMP file.
+2024-12-04 06:42:09,104 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:09,104 - INFO - instance_data_object_uuid 28a7820f-63fe-4920-aeec-a7ffe7e55d83 is already in the feature database.  Skipping it!
+2024-12-04 06:42:09,104 - INFO - task UUID: 1ade03f3-06b1-4e95-b271-fea5a6343829...
+2024-12-04 06:42:09,104 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:09,104 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:09,104 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:09,105 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,106 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:09,106 - INFO - number of supporting files: 1
+2024-12-04 06:42:09,106 - INFO - supporting data file UUID: f738fcd6-7ddc-4d70-8ff9-4019e3718b04.
+2024-12-04 06:42:09,106 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz.
+2024-12-04 06:42:09,106 - INFO - assuming fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz is an FCIDUMP file.
+2024-12-04 06:42:09,114 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:09,114 - INFO - instance_data_object_uuid f738fcd6-7ddc-4d70-8ff9-4019e3718b04 is already in the feature database.  Skipping it!
+2024-12-04 06:42:09,115 - INFO - task UUID: ff0da1e2-2c76-4589-aefa-c13bb1a1ef8f...
+2024-12-04 06:42:09,115 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:09,115 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:09,115 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:09,116 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,116 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:09,116 - INFO - number of supporting files: 1
+2024-12-04 06:42:09,117 - INFO - supporting data file UUID: 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.
+2024-12-04 06:42:09,117 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz.
+2024-12-04 06:42:09,117 - INFO - assuming fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz is an FCIDUMP file.
+2024-12-04 06:42:09,125 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:09,126 - INFO - instance_data_object_uuid 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b is already in the feature database.  Skipping it!
+2024-12-04 06:42:09,126 - INFO - task UUID: a9c90f98-6557-44d2-9ca0-0c9122f4080c...
+2024-12-04 06:42:09,126 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:09,126 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:09,126 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:09,127 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,128 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:09,128 - INFO - number of supporting files: 1
+2024-12-04 06:42:09,128 - INFO - supporting data file UUID: 027490ba-34f9-4340-89ab-27fd110d2821.
+2024-12-04 06:42:09,128 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz.
+2024-12-04 06:42:09,128 - INFO - assuming fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz is an FCIDUMP file.
+2024-12-04 06:42:09,136 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:09,137 - INFO - instance_data_object_uuid 027490ba-34f9-4340-89ab-27fd110d2821 is already in the feature database.  Skipping it!
+2024-12-04 06:42:09,137 - INFO - task UUID: a16168e2-98cd-430d-a180-84f64b4d5e75...
+2024-12-04 06:42:09,137 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:09,137 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:09,137 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:09,138 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,139 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:09,139 - INFO - number of supporting files: 1
+2024-12-04 06:42:09,139 - INFO - supporting data file UUID: bae2da57-6a69-483e-95bc-b77f72ebfba8.
+2024-12-04 06:42:09,139 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz.
+2024-12-04 06:42:09,139 - INFO - assuming fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz is an FCIDUMP file.
+2024-12-04 06:42:09,147 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:09,147 - INFO - instance_data_object_uuid bae2da57-6a69-483e-95bc-b77f72ebfba8 is already in the feature database.  Skipping it!
+2024-12-04 06:42:09,147 - INFO - task UUID: 590c2f0b-964b-4d09-96ad-101a9be59cab...
+2024-12-04 06:42:09,148 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:09,148 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:09,148 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:09,149 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,149 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:09,149 - INFO - number of supporting files: 1
+2024-12-04 06:42:09,149 - INFO - supporting data file UUID: 72343006-774e-4192-b481-fa840ed25573.
+2024-12-04 06:42:09,149 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz.
+2024-12-04 06:42:09,150 - INFO - assuming fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz is an FCIDUMP file.
+2024-12-04 06:42:09,158 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:09,158 - INFO - instance_data_object_uuid 72343006-774e-4192-b481-fa840ed25573 is already in the feature database.  Skipping it!
+2024-12-04 06:42:09,158 - INFO - task UUID: 6e617348-d0b3-4b6d-9923-ea54ba5cf751...
+2024-12-04 06:42:09,158 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 06:42:09,159 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 06:42:09,159 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 06:42:09,160 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,160 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:09,160 - INFO - number of supporting files: 1
+2024-12-04 06:42:09,160 - INFO - supporting data file UUID: ea55abec-8253-445d-85fa-914948b5e5a5.
+2024-12-04 06:42:09,160 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz.
+2024-12-04 06:42:09,161 - INFO - assuming fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz is an FCIDUMP file.
+2024-12-04 06:42:09,169 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:09,169 - INFO - instance_data_object_uuid ea55abec-8253-445d-85fa-914948b5e5a5 is already in the feature database.  Skipping it!
+2024-12-04 06:42:09,169 - INFO - parsing ../problem_instances/problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json
+2024-12-04 06:42:09,169 - INFO - problem_instance UUID: 892e3341-7186-44c6-9a1a-20f270ddc8b8
+2024-12-04 06:42:09,169 - INFO - problem_instance short name: h_f_0
+2024-12-04 06:42:09,169 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 06:42:09,169 - INFO - task UUID: b59bd259-4941-4cec-bca5-e2795c35d8e0...
+2024-12-04 06:42:09,170 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,171 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:09,171 - INFO - number of supporting files: 2
+2024-12-04 06:42:09,171 - INFO - supporting data file UUID: b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.
+2024-12-04 06:42:09,171 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz.
+2024-12-04 06:42:09,171 - INFO - assuming fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz is an FCIDUMP file.
+2024-12-04 06:42:09,179 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:09,179 - INFO - instance_data_object_uuid b93a2eeb-79c3-4f98-8919-f5e0aaedcea7 is already in the feature database.  Skipping it!
+2024-12-04 06:42:09,179 - INFO - supporting data file UUID: 3bb657ac-2131-4ee7-9859-9e4ff876245a.
+2024-12-04 06:42:09,179 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk.
+2024-12-04 06:42:09,179 - INFO - assuming h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 06:42:09,180 - INFO - task UUID: 9e3c577f-a25d-42f5-a809-61dfb63a52de...
+2024-12-04 06:42:09,180 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,181 - INFO - number of orbitals:  85
+2024-12-04 06:42:09,181 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 06:42:09,181 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:09,181 - INFO - moving on ...
+2024-12-04 06:42:09,181 - INFO - task UUID: daa86ad6-bda9-4d47-a50d-4ec34801bd82...
+2024-12-04 06:42:09,182 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,182 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:09,182 - INFO - number of supporting files: 2
+2024-12-04 06:42:09,182 - INFO - supporting data file UUID: 819ffa8e-51ee-4e78-aa07-17686d7a9488.
+2024-12-04 06:42:09,182 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.gz.
+2024-12-04 06:42:09,182 - INFO - assuming fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.gz is an FCIDUMP file.
+2024-12-04 06:42:09,191 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:09,191 - INFO - instance_data_object_uuid 819ffa8e-51ee-4e78-aa07-17686d7a9488 is already in the feature database.  Skipping it!
+2024-12-04 06:42:09,191 - INFO - supporting data file UUID: 7369a736-b751-4ace-a057-7f6a07194ffa.
+2024-12-04 06:42:09,191 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVTZ.7369a736-b751-4ace-a057-7f6a07194ffa.chk.
+2024-12-04 06:42:09,191 - INFO - assuming h_f_cc-pVTZ.7369a736-b751-4ace-a057-7f6a07194ffa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 06:42:09,191 - INFO - parsing ../problem_instances/problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json
+2024-12-04 06:42:09,192 - INFO - problem_instance UUID: 586ce6a9-1876-459e-9b6c-be8bb1c4d1a5
+2024-12-04 06:42:09,192 - INFO - problem_instance short name: h_cl_0
+2024-12-04 06:42:09,192 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 06:42:09,192 - INFO - task UUID: fa3bc2a8-8067-4088-909a-2ddfa655ebfb...
+2024-12-04 06:42:09,193 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,193 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:09,193 - INFO - number of supporting files: 2
+2024-12-04 06:42:09,193 - INFO - supporting data file UUID: 5373214f-f344-4bdb-8840-5acf3b4c07c2.
+2024-12-04 06:42:09,193 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz.
+2024-12-04 06:42:09,193 - INFO - assuming fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz is an FCIDUMP file.
+2024-12-04 06:42:09,202 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:09,202 - INFO - instance_data_object_uuid 5373214f-f344-4bdb-8840-5acf3b4c07c2 is already in the feature database.  Skipping it!
+2024-12-04 06:42:09,203 - INFO - supporting data file UUID: 9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.
+2024-12-04 06:42:09,203 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk.
+2024-12-04 06:42:09,203 - INFO - assuming h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 06:42:09,203 - INFO - task UUID: 8f39fc4f-91dc-4f67-ab5c-00e8ffc866c4...
+2024-12-04 06:42:09,204 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,204 - INFO - number of orbitals:  89
+2024-12-04 06:42:09,204 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 06:42:09,204 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:09,204 - INFO - moving on ...
+2024-12-04 06:42:09,204 - INFO - task UUID: f0637f33-3c53-4f01-8cf7-cfd9c6f39a51...
+2024-12-04 06:42:09,205 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,205 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:09,205 - INFO - number of supporting files: 2
+2024-12-04 06:42:09,205 - INFO - supporting data file UUID: 9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.
+2024-12-04 06:42:09,205 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVTZ.9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.gz.
+2024-12-04 06:42:09,205 - INFO - assuming fcidump.h_cl_cc-pVTZ.9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.gz is an FCIDUMP file.
+2024-12-04 06:42:09,214 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:09,215 - INFO - instance_data_object_uuid 9ef07114-7e1a-4eba-a9ac-2c71c5fd518a is already in the feature database.  Skipping it!
+2024-12-04 06:42:09,215 - INFO - supporting data file UUID: 438599fa-dfe3-43b1-b0d9-e3d94412d2bb.
+2024-12-04 06:42:09,215 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVTZ.438599fa-dfe3-43b1-b0d9-e3d94412d2bb.chk.
+2024-12-04 06:42:09,215 - INFO - assuming h_cl_cc-pVTZ.438599fa-dfe3-43b1-b0d9-e3d94412d2bb.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 06:42:09,215 - INFO - parsing ../problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json
+2024-12-04 06:42:09,215 - INFO - problem_instance UUID: 3f141f05-532b-478d-b38a-2ae07baadc88
+2024-12-04 06:42:09,215 - INFO - problem_instance short name: na_cl_0
+2024-12-04 06:42:09,215 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 06:42:09,215 - INFO - task UUID: da831b60-89ce-4c01-96f9-c9f8a4512aab...
+2024-12-04 06:42:09,217 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,217 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:09,217 - INFO - number of supporting files: 2
+2024-12-04 06:42:09,217 - INFO - supporting data file UUID: cd31956d-bef5-4112-9959-510170644e72.
+2024-12-04 06:42:09,217 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz.
+2024-12-04 06:42:09,217 - INFO - assuming fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz is an FCIDUMP file.
+2024-12-04 06:42:09,225 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:09,226 - INFO - instance_data_object_uuid cd31956d-bef5-4112-9959-510170644e72 is already in the feature database.  Skipping it!
+2024-12-04 06:42:09,226 - INFO - supporting data file UUID: 54f78447-2f62-48c7-a584-037808c4e08c.
+2024-12-04 06:42:09,226 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk.
+2024-12-04 06:42:09,226 - INFO - assuming na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 06:42:09,226 - INFO - task UUID: a2f9649f-0f47-4a5d-a6a7-b0bebc848797...
+2024-12-04 06:42:09,227 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,227 - INFO - number of orbitals:  118
+2024-12-04 06:42:09,227 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 06:42:09,227 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:09,227 - INFO - moving on ...
+2024-12-04 06:42:09,227 - INFO - task UUID: 01ec60f7-d38a-4c33-a498-659a388e10ee...
+2024-12-04 06:42:09,228 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,228 - INFO - number of orbitals:  68
+2024-12-04 06:42:09,229 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 06:42:09,229 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:09,229 - INFO - moving on ...
+2024-12-04 06:42:09,229 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
+2024-12-04 06:42:09,229 - INFO - problem_instance UUID: b57eb979-5c09-4974-97b4-5862e109a1ae
+2024-12-04 06:42:09,229 - INFO - problem_instance short name: planted_solution_0008
+2024-12-04 06:42:09,229 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 06:42:09,229 - INFO - task UUID: af56de36-35aa-44b9-8eb7-b9c1e8f7d0f3...
+2024-12-04 06:42:09,230 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,230 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:09,230 - INFO - number of supporting files: 1
+2024-12-04 06:42:09,230 - INFO - supporting data file UUID: 44060124-8f2d-4a91-80a9-5a29f0f4f716.
+2024-12-04 06:42:09,230 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz.
+2024-12-04 06:42:09,230 - INFO - assuming fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz is an FCIDUMP file.
+2024-12-04 06:42:09,238 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:09,239 - INFO - instance_data_object_uuid 44060124-8f2d-4a91-80a9-5a29f0f4f716 is already in the feature database.  Skipping it!
+2024-12-04 06:42:09,239 - INFO - parsing ../problem_instances/problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json
+2024-12-04 06:42:09,239 - INFO - problem_instance UUID: 1c3155e0-3679-4eff-bed0-57a1082672c3
+2024-12-04 06:42:09,239 - INFO - problem_instance short name: c_o_0
+2024-12-04 06:42:09,239 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 06:42:09,239 - INFO - task UUID: 02588640-a5ae-48e6-b28b-f6759886ab70...
+2024-12-04 06:42:09,240 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,240 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:09,240 - INFO - number of supporting files: 2
+2024-12-04 06:42:09,240 - INFO - supporting data file UUID: 5de3dbbd-1d79-45c9-ac75-4140ae123baa.
+2024-12-04 06:42:09,240 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz.
+2024-12-04 06:42:09,240 - INFO - assuming fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz is an FCIDUMP file.
+2024-12-04 06:42:09,248 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:09,249 - INFO - instance_data_object_uuid 5de3dbbd-1d79-45c9-ac75-4140ae123baa is already in the feature database.  Skipping it!
+2024-12-04 06:42:09,249 - INFO - supporting data file UUID: b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.
+2024-12-04 06:42:09,249 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk.
+2024-12-04 06:42:09,249 - INFO - assuming c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 06:42:09,249 - INFO - task UUID: 7ea61c79-c0e5-453b-8fd0-b176cb8821a7...
+2024-12-04 06:42:09,250 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,250 - INFO - number of orbitals:  110
+2024-12-04 06:42:09,250 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 06:42:09,250 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:09,250 - INFO - moving on ...
+2024-12-04 06:42:09,250 - INFO - task UUID: a92f6594-5ccc-4385-9cb5-8c21b4407dcf...
+2024-12-04 06:42:09,251 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,251 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:09,251 - INFO - number of supporting files: 2
+2024-12-04 06:42:09,251 - INFO - supporting data file UUID: 2b749f51-9ea9-41c4-9f67-e9c8334478c4.
+2024-12-04 06:42:09,251 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVTZ.2b749f51-9ea9-41c4-9f67-e9c8334478c4.gz.
+2024-12-04 06:42:09,251 - INFO - assuming fcidump.c_o_cc-pVTZ.2b749f51-9ea9-41c4-9f67-e9c8334478c4.gz is an FCIDUMP file.
+2024-12-04 06:42:09,260 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:09,260 - INFO - instance_data_object_uuid 2b749f51-9ea9-41c4-9f67-e9c8334478c4 is already in the feature database.  Skipping it!
+2024-12-04 06:42:09,261 - INFO - supporting data file UUID: 362780fa-e430-4477-abe0-cef3e01f4bc8.
+2024-12-04 06:42:09,261 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVTZ.362780fa-e430-4477-abe0-cef3e01f4bc8.chk.
+2024-12-04 06:42:09,261 - INFO - assuming c_o_cc-pVTZ.362780fa-e430-4477-abe0-cef3e01f4bc8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 06:42:09,261 - INFO - parsing ../problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json
+2024-12-04 06:42:09,261 - INFO - problem_instance UUID: 3987b2dd-25bc-44e2-b516-dbc3f670a9c3
+2024-12-04 06:42:09,261 - INFO - problem_instance short name: c_o2_0
+2024-12-04 06:42:09,261 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 06:42:09,261 - INFO - task UUID: 615c9d78-2b84-4c7b-ab6b-ba05b188f50a...
+2024-12-04 06:42:09,262 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,262 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:09,262 - INFO - number of supporting files: 2
+2024-12-04 06:42:09,262 - INFO - supporting data file UUID: b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.
+2024-12-04 06:42:09,262 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz.
+2024-12-04 06:42:09,262 - INFO - assuming fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz is an FCIDUMP file.
+2024-12-04 06:42:09,271 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:09,271 - INFO - instance_data_object_uuid b45cfaee-dd16-4f80-963d-ab0f9cc4dab5 is already in the feature database.  Skipping it!
+2024-12-04 06:42:09,271 - INFO - supporting data file UUID: 6220544f-c707-41a9-ad9a-40ff8ecd9806.
+2024-12-04 06:42:09,271 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o2_cc-pVDZ.6220544f-c707-41a9-ad9a-40ff8ecd9806.chk.
+2024-12-04 06:42:09,271 - INFO - assuming c_o2_cc-pVDZ.6220544f-c707-41a9-ad9a-40ff8ecd9806.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 06:42:09,271 - INFO - task UUID: a091c1a1-bde2-4a83-bf58-5010f7a8e1d4...
+2024-12-04 06:42:09,272 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,272 - INFO - number of orbitals:  90
+2024-12-04 06:42:09,272 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 06:42:09,272 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:09,272 - INFO - moving on ...
+2024-12-04 06:42:09,272 - INFO - parsing ../problem_instances/problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json
+2024-12-04 06:42:09,272 - INFO - problem_instance UUID: 0c1dfb55-f021-409a-80b1-79c8c2908095
+2024-12-04 06:42:09,272 - INFO - problem_instance short name: si2_h6_0
+2024-12-04 06:42:09,273 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 06:42:09,273 - INFO - task UUID: 109f95c5-8561-458c-8f41-72be596b87e6...
+2024-12-04 06:42:09,273 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,274 - INFO - number of orbitals:  66
+2024-12-04 06:42:09,274 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 06:42:09,274 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:09,274 - INFO - moving on ...
+2024-12-04 06:42:09,274 - INFO - parsing ../problem_instances/problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json
+2024-12-04 06:42:09,274 - INFO - problem_instance UUID: 67f72316-2262-44fb-8c0a-e159e1cd0cf0
+2024-12-04 06:42:09,274 - INFO - problem_instance short name: Sc_0
+2024-12-04 06:42:09,274 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 06:42:09,274 - INFO - task UUID: fb87d637-aaab-4e8f-8898-4ecca8bd0fe0...
+2024-12-04 06:42:09,275 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,275 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:09,275 - INFO - number of supporting files: 2
+2024-12-04 06:42:09,275 - INFO - supporting data file UUID: 9da0b1fb-c6a5-4da5-b390-3920e3c26154.
+2024-12-04 06:42:09,275 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc0_vdz.9da0b1fb-c6a5-4da5-b390-3920e3c26154.gz.
+2024-12-04 06:42:09,275 - INFO - assuming fcidump.Sc0_vdz.9da0b1fb-c6a5-4da5-b390-3920e3c26154.gz is an FCIDUMP file.
+2024-12-04 06:42:09,283 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:09,284 - INFO - instance_data_object_uuid 9da0b1fb-c6a5-4da5-b390-3920e3c26154 is already in the feature database.  Skipping it!
+2024-12-04 06:42:09,284 - INFO - supporting data file UUID: 11066a5f-4cab-41ed-9bcf-bc34a77d52c6.
+2024-12-04 06:42:09,284 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Sc0_vdz.11066a5f-4cab-41ed-9bcf-bc34a77d52c6.chk.
+2024-12-04 06:42:09,284 - INFO - assuming Sc0_vdz.11066a5f-4cab-41ed-9bcf-bc34a77d52c6.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 06:42:09,284 - INFO - task UUID: 96c6a0d7-8a1e-4189-a934-833b80ade346...
+2024-12-04 06:42:09,285 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,285 - INFO - number of orbitals:  135
+2024-12-04 06:42:09,285 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 06:42:09,285 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:09,285 - INFO - moving on ...
+2024-12-04 06:42:09,285 - INFO - task UUID: dc1da839-0ccc-434c-bf9c-a3874ffc3b1c...
+2024-12-04 06:42:09,286 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,286 - INFO - number of orbitals:  88
+2024-12-04 06:42:09,286 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 06:42:09,286 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:09,286 - INFO - moving on ...
+2024-12-04 06:42:09,286 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
+2024-12-04 06:42:09,287 - INFO - problem_instance UUID: bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8
+2024-12-04 06:42:09,287 - INFO - problem_instance short name: planted_solution_0010
+2024-12-04 06:42:09,287 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 06:42:09,287 - INFO - task UUID: 7cc1ed5c-0dcb-4315-9e51-2ae94b5cdd02...
+2024-12-04 06:42:09,288 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,288 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:09,288 - INFO - number of supporting files: 1
+2024-12-04 06:42:09,288 - INFO - supporting data file UUID: eea867d0-285e-462d-94ab-15579c782be7.
+2024-12-04 06:42:09,288 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz.
+2024-12-04 06:42:09,288 - INFO - assuming fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz is an FCIDUMP file.
+2024-12-04 06:42:09,296 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:09,296 - INFO - instance_data_object_uuid eea867d0-285e-462d-94ab-15579c782be7 is already in the feature database.  Skipping it!
+2024-12-04 06:42:09,297 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
+2024-12-04 06:42:09,297 - INFO - problem_instance UUID: 42958a3e-8b35-4992-acd8-6711848066c1
+2024-12-04 06:42:09,297 - INFO - problem_instance short name: planted_solution_0006
+2024-12-04 06:42:09,297 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 06:42:09,297 - INFO - task UUID: d28f02ba-d43f-4df9-a01a-f1e8ac326e08...
+2024-12-04 06:42:09,298 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,298 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:09,298 - INFO - number of supporting files: 1
+2024-12-04 06:42:09,298 - INFO - supporting data file UUID: a4b9a6bd-4479-44b2-b172-642f74396781.
+2024-12-04 06:42:09,298 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz.
+2024-12-04 06:42:09,298 - INFO - assuming fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz is an FCIDUMP file.
+2024-12-04 06:42:09,306 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:09,307 - INFO - instance_data_object_uuid a4b9a6bd-4479-44b2-b172-642f74396781 is already in the feature database.  Skipping it!
+2024-12-04 06:42:09,307 - INFO - parsing ../problem_instances/problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json
+2024-12-04 06:42:09,307 - INFO - problem_instance UUID: 05abb33d-ecea-406f-8832-31a814b26dfd
+2024-12-04 06:42:09,307 - INFO - problem_instance short name: Fe_0
+2024-12-04 06:42:09,307 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 06:42:09,307 - INFO - task UUID: 5b8f4746-a08b-4ec5-92e2-ce55cc2fdb75...
+2024-12-04 06:42:09,308 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,308 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:09,308 - INFO - number of supporting files: 2
+2024-12-04 06:42:09,308 - INFO - supporting data file UUID: 133ec573-3d06-4582-b2f5-8afe8be8dbe3.
+2024-12-04 06:42:09,308 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe0_vdz.133ec573-3d06-4582-b2f5-8afe8be8dbe3.gz.
+2024-12-04 06:42:09,308 - INFO - assuming fcidump.Fe0_vdz.133ec573-3d06-4582-b2f5-8afe8be8dbe3.gz is an FCIDUMP file.
+2024-12-04 06:42:09,316 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:09,316 - INFO - instance_data_object_uuid 133ec573-3d06-4582-b2f5-8afe8be8dbe3 is already in the feature database.  Skipping it!
+2024-12-04 06:42:09,316 - INFO - supporting data file UUID: 6644ed13-743e-4f98-8ab9-6c2abf88d032.
+2024-12-04 06:42:09,316 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Fe0_vdz.6644ed13-743e-4f98-8ab9-6c2abf88d032.chk.
+2024-12-04 06:42:09,317 - INFO - assuming Fe0_vdz.6644ed13-743e-4f98-8ab9-6c2abf88d032.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 06:42:09,317 - INFO - task UUID: c63f5f9b-ee73-4887-949b-dd1e74c31874...
+2024-12-04 06:42:09,317 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,318 - INFO - number of orbitals:  88
+2024-12-04 06:42:09,318 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 06:42:09,318 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:09,318 - INFO - moving on ...
+2024-12-04 06:42:09,318 - INFO - parsing ../problem_instances/problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json
+2024-12-04 06:42:09,318 - INFO - problem_instance UUID: 68f1a091-8652-4095-ba31-56f0e02e27d3
+2024-12-04 06:42:09,318 - INFO - problem_instance short name: si_o_0
+2024-12-04 06:42:09,318 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 06:42:09,318 - INFO - task UUID: 88a6b9fd-e159-4059-9ee5-ba718fd624dc...
+2024-12-04 06:42:09,319 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,319 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:09,319 - INFO - number of supporting files: 2
+2024-12-04 06:42:09,319 - INFO - supporting data file UUID: ab244b36-ab52-4cce-b50a-2b04d8c548e7.
+2024-12-04 06:42:09,319 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz.
+2024-12-04 06:42:09,319 - INFO - assuming fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz is an FCIDUMP file.
+2024-12-04 06:42:09,328 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:09,328 - INFO - instance_data_object_uuid ab244b36-ab52-4cce-b50a-2b04d8c548e7 is already in the feature database.  Skipping it!
+2024-12-04 06:42:09,328 - INFO - supporting data file UUID: c2098b79-b369-4b4b-be59-d4e3953debbd.
+2024-12-04 06:42:09,328 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk.
+2024-12-04 06:42:09,328 - INFO - assuming si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 06:42:09,328 - INFO - task UUID: cca08104-f5f6-407f-9c62-faadc8f29bec...
+2024-12-04 06:42:09,329 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,329 - INFO - number of orbitals:  114
+2024-12-04 06:42:09,329 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 06:42:09,329 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 06:42:09,329 - INFO - moving on ...
+2024-12-04 06:42:09,329 - INFO - task UUID: 8aa559b0-3aae-4850-a2d7-14e037ce26c0...
+2024-12-04 06:42:09,330 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 06:42:09,331 - INFO - attempting to process the Hamiltonian...
+2024-12-04 06:42:09,331 - INFO - number of supporting files: 2
+2024-12-04 06:42:09,331 - INFO - supporting data file UUID: 1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7.
+2024-12-04 06:42:09,331 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVTZ.1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7.gz.
+2024-12-04 06:42:09,331 - INFO - assuming fcidump.si_o_cc-pVTZ.1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7.gz is an FCIDUMP file.
+2024-12-04 06:42:09,339 - INFO - number of entries in Hamiltonian_features.csv:  146
+2024-12-04 06:42:09,339 - INFO - did NOT find instance_data_object_uuid 1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7 in database.
+2024-12-04 06:42:09,339 - INFO - Processing instance_data_object_uuid 1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7 ...
+2024-12-04 06:42:09,339 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVTZ.1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7.gz...
+2024-12-04 06:42:09,386 - INFO - Connected (version 2.0, client 0)
+2024-12-04 06:42:12,240 - INFO - Authentication (publickey) successful!
+2024-12-04 06:42:12,265 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-04 06:42:14,166 - INFO - [chan 0] sftp session closed.
+2024-12-04 06:42:14,166 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-04 06:42:14,166 - INFO - decompressing file fcidump.si_o_cc-pVTZ.1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7.gz...
+2024-12-04 06:42:14,633 - INFO - this script has been running for 20.67 hours.
+2024-12-04 06:42:14,633 - INFO - ===============================================
+2024-12-04 06:42:14,633 - INFO - calculating Hamiltonian features...
+2024-12-04 06:42:14,633 - INFO - reading data from fcidump.si_o_cc-pVTZ.1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7
+2024-12-04 06:42:18,500 - INFO - finished reading FCIDUMP data.
+2024-12-04 06:42:18,501 - INFO - data['NORB']: 64
+2024-12-04 06:42:18,501 - INFO - len(data['H1']): 64
+2024-12-04 06:42:18,501 - INFO - ao2mo.restore...
+2024-12-04 06:42:18,550 - INFO - done.
+2024-12-04 06:42:18,550 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-04 06:42:18,550 - INFO - done.
+2024-12-04 06:42:18,550 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-04 07:09:59,318 - INFO - done.
+2024-12-04 07:09:59,318 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-04 07:12:27,545 - INFO - done.
+2024-12-04 07:12:27,545 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-04 07:12:44,444 - INFO - done.
+2024-12-04 07:12:44,444 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-04 07:12:49,231 - INFO - done.
+2024-12-04 07:12:49,231 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-04 07:12:49,231 - INFO - done.
+2024-12-04 07:12:49,231 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-04 07:12:49,231 - INFO - done.
+2024-12-04 07:12:50,578 - INFO - Hamiltonian features calculation run time (seconds): 1835.94458
+2024-12-04 07:12:50,578 - INFO - wrote df_eigs to file: df_eigs.1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7.bin
+2024-12-04 07:12:50,579 - INFO - deleting file fcidump.si_o_cc-pVTZ.1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7.
+2024-12-04 07:12:50,588 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-04 07:12:50,594 - INFO - this script has been running for 21.18 hours.
+2024-12-04 07:12:50,594 - INFO - supporting data file UUID: b37630a8-c0e0-4a2f-950f-b132623cf31c.
+2024-12-04 07:12:50,594 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_o_cc-pVTZ.b37630a8-c0e0-4a2f-950f-b132623cf31c.chk.
+2024-12-04 07:12:50,594 - INFO - assuming si_o_cc-pVTZ.b37630a8-c0e0-4a2f-950f-b132623cf31c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 07:12:50,594 - INFO - parsing ../problem_instances/problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json
+2024-12-04 07:12:50,594 - INFO - problem_instance UUID: 208f2e50-2b56-4e72-815a-cba5cec1264c
+2024-12-04 07:12:50,594 - INFO - problem_instance short name: h2_s_0
+2024-12-04 07:12:50,594 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 07:12:50,594 - INFO - task UUID: f2f09d9f-8328-4d4a-ba91-089f9e56bf0d...
+2024-12-04 07:12:50,596 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:12:50,596 - INFO - attempting to process the Hamiltonian...
+2024-12-04 07:12:50,596 - INFO - number of supporting files: 2
+2024-12-04 07:12:50,596 - INFO - supporting data file UUID: 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.
+2024-12-04 07:12:50,596 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz.
+2024-12-04 07:12:50,596 - INFO - assuming fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz is an FCIDUMP file.
+2024-12-04 07:12:50,607 - INFO - number of entries in Hamiltonian_features.csv:  147
+2024-12-04 07:12:50,608 - INFO - instance_data_object_uuid 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9 is already in the feature database.  Skipping it!
+2024-12-04 07:12:50,608 - INFO - supporting data file UUID: b28fc567-776a-49e9-b537-f885125f2e41.
+2024-12-04 07:12:50,608 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk.
+2024-12-04 07:12:50,608 - INFO - assuming h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 07:12:50,608 - INFO - task UUID: 3d5186f9-82b3-4de0-9bc1-242d7bdb678a...
+2024-12-04 07:12:50,610 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:12:50,610 - INFO - number of orbitals:  119
+2024-12-04 07:12:50,610 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 07:12:50,610 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 07:12:50,610 - INFO - moving on ...
+2024-12-04 07:12:50,610 - INFO - task UUID: ec0baf59-05f5-49df-b5e5-8f887d822a10...
+2024-12-04 07:12:50,611 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:12:50,612 - INFO - attempting to process the Hamiltonian...
+2024-12-04 07:12:50,612 - INFO - number of supporting files: 2
+2024-12-04 07:12:50,612 - INFO - supporting data file UUID: 83f0f242-e184-4581-a77a-f019731d8a6f.
+2024-12-04 07:12:50,612 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVTZ.83f0f242-e184-4581-a77a-f019731d8a6f.gz.
+2024-12-04 07:12:50,612 - INFO - assuming fcidump.h2_s_cc-pVTZ.83f0f242-e184-4581-a77a-f019731d8a6f.gz is an FCIDUMP file.
+2024-12-04 07:12:50,623 - INFO - number of entries in Hamiltonian_features.csv:  147
+2024-12-04 07:12:50,624 - INFO - did NOT find instance_data_object_uuid 83f0f242-e184-4581-a77a-f019731d8a6f in database.
+2024-12-04 07:12:50,624 - INFO - Processing instance_data_object_uuid 83f0f242-e184-4581-a77a-f019731d8a6f ...
+2024-12-04 07:12:50,624 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVTZ.83f0f242-e184-4581-a77a-f019731d8a6f.gz...
+2024-12-04 07:12:50,667 - INFO - Connected (version 2.0, client 0)
+2024-12-04 07:12:51,194 - INFO - Authentication (publickey) successful!
+2024-12-04 07:12:51,210 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-04 07:12:52,516 - INFO - [chan 0] sftp session closed.
+2024-12-04 07:12:52,517 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-04 07:12:52,517 - INFO - decompressing file fcidump.h2_s_cc-pVTZ.83f0f242-e184-4581-a77a-f019731d8a6f.gz...
+2024-12-04 07:12:52,941 - INFO - this script has been running for 21.18 hours.
+2024-12-04 07:12:52,941 - INFO - ===============================================
+2024-12-04 07:12:52,941 - INFO - calculating Hamiltonian features...
+2024-12-04 07:12:52,941 - INFO - reading data from fcidump.h2_s_cc-pVTZ.83f0f242-e184-4581-a77a-f019731d8a6f
+2024-12-04 07:12:56,577 - INFO - finished reading FCIDUMP data.
+2024-12-04 07:12:56,577 - INFO - data['NORB']: 62
+2024-12-04 07:12:56,577 - INFO - len(data['H1']): 62
+2024-12-04 07:12:56,577 - INFO - ao2mo.restore...
+2024-12-04 07:12:56,619 - INFO - done.
+2024-12-04 07:12:56,619 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-04 07:12:56,619 - INFO - done.
+2024-12-04 07:12:56,619 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-04 07:35:24,702 - INFO - done.
+2024-12-04 07:35:24,702 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-04 07:36:45,788 - INFO - done.
+2024-12-04 07:36:45,788 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-04 07:36:54,980 - INFO - done.
+2024-12-04 07:36:54,981 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-04 07:36:58,439 - INFO - done.
+2024-12-04 07:36:58,439 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-04 07:36:58,439 - INFO - done.
+2024-12-04 07:36:58,439 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-04 07:36:58,439 - INFO - done.
+2024-12-04 07:36:59,256 - INFO - Hamiltonian features calculation run time (seconds): 1446.314142
+2024-12-04 07:36:59,256 - INFO - wrote df_eigs to file: df_eigs.83f0f242-e184-4581-a77a-f019731d8a6f.bin
+2024-12-04 07:36:59,256 - INFO - deleting file fcidump.h2_s_cc-pVTZ.83f0f242-e184-4581-a77a-f019731d8a6f.
+2024-12-04 07:36:59,265 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-04 07:36:59,271 - INFO - this script has been running for 21.58 hours.
+2024-12-04 07:36:59,271 - INFO - supporting data file UUID: 2081f24a-d7ea-452a-b9bc-9901d06282d6.
+2024-12-04 07:36:59,271 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVTZ.2081f24a-d7ea-452a-b9bc-9901d06282d6.chk.
+2024-12-04 07:36:59,271 - INFO - assuming h2_s_cc-pVTZ.2081f24a-d7ea-452a-b9bc-9901d06282d6.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 07:36:59,271 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
+2024-12-04 07:36:59,271 - INFO - problem_instance UUID: 3d3b9e8a-7842-4ca1-bd82-eddb9804972d
+2024-12-04 07:36:59,271 - INFO - problem_instance short name: planted_solution_0001
+2024-12-04 07:36:59,271 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 07:36:59,271 - INFO - task UUID: be3812d3-5975-4736-8a23-96d64e50e66a...
+2024-12-04 07:36:59,273 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:36:59,273 - INFO - attempting to process the Hamiltonian...
+2024-12-04 07:36:59,273 - INFO - number of supporting files: 1
+2024-12-04 07:36:59,273 - INFO - supporting data file UUID: 3add17d8-cb86-4ae5-8474-96d272269d80.
+2024-12-04 07:36:59,273 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz.
+2024-12-04 07:36:59,273 - INFO - assuming fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz is an FCIDUMP file.
+2024-12-04 07:36:59,282 - INFO - number of entries in Hamiltonian_features.csv:  148
+2024-12-04 07:36:59,282 - INFO - instance_data_object_uuid 3add17d8-cb86-4ae5-8474-96d272269d80 is already in the feature database.  Skipping it!
+2024-12-04 07:36:59,282 - INFO - parsing ../problem_instances/problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json
+2024-12-04 07:36:59,282 - INFO - problem_instance UUID: bc202949-d76c-4962-b937-5c12b298b8b4
+2024-12-04 07:36:59,282 - INFO - problem_instance short name: Mn_0
+2024-12-04 07:36:59,282 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 07:36:59,282 - INFO - task UUID: 289f5dfe-e6d5-48a3-a6ae-25088321d3c6...
+2024-12-04 07:36:59,284 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:36:59,284 - INFO - attempting to process the Hamiltonian...
+2024-12-04 07:36:59,284 - INFO - number of supporting files: 2
+2024-12-04 07:36:59,284 - INFO - supporting data file UUID: a83413fb-96e3-466e-910b-6d4bab7cdf1d.
+2024-12-04 07:36:59,284 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn0_vdz.a83413fb-96e3-466e-910b-6d4bab7cdf1d.gz.
+2024-12-04 07:36:59,284 - INFO - assuming fcidump.Mn0_vdz.a83413fb-96e3-466e-910b-6d4bab7cdf1d.gz is an FCIDUMP file.
+2024-12-04 07:36:59,293 - INFO - number of entries in Hamiltonian_features.csv:  148
+2024-12-04 07:36:59,293 - INFO - instance_data_object_uuid a83413fb-96e3-466e-910b-6d4bab7cdf1d is already in the feature database.  Skipping it!
+2024-12-04 07:36:59,293 - INFO - supporting data file UUID: da9344cd-a191-40aa-a0bd-726e7200facf.
+2024-12-04 07:36:59,293 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Mn0_vdz.da9344cd-a191-40aa-a0bd-726e7200facf.chk.
+2024-12-04 07:36:59,293 - INFO - assuming Mn0_vdz.da9344cd-a191-40aa-a0bd-726e7200facf.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 07:36:59,294 - INFO - task UUID: 24f12fad-130e-44fc-8b07-bc26c5a3d878...
+2024-12-04 07:36:59,295 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:36:59,295 - INFO - number of orbitals:  88
+2024-12-04 07:36:59,295 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 07:36:59,295 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 07:36:59,295 - INFO - moving on ...
+2024-12-04 07:36:59,295 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
+2024-12-04 07:36:59,295 - INFO - problem_instance UUID: 766ba2da-e72a-4e03-a739-f97269026fc4
+2024-12-04 07:36:59,295 - INFO - problem_instance short name: planted_solution_0011
+2024-12-04 07:36:59,295 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 07:36:59,295 - INFO - task UUID: 0021e256-8e13-42db-839d-e9155e8af82c...
+2024-12-04 07:36:59,296 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:36:59,296 - INFO - attempting to process the Hamiltonian...
+2024-12-04 07:36:59,296 - INFO - number of supporting files: 1
+2024-12-04 07:36:59,297 - INFO - supporting data file UUID: befcf6f0-cfcb-49b7-b661-de48ad8a44c8.
+2024-12-04 07:36:59,297 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz.
+2024-12-04 07:36:59,297 - INFO - assuming fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz is an FCIDUMP file.
+2024-12-04 07:36:59,305 - INFO - number of entries in Hamiltonian_features.csv:  148
+2024-12-04 07:36:59,306 - INFO - instance_data_object_uuid befcf6f0-cfcb-49b7-b661-de48ad8a44c8 is already in the feature database.  Skipping it!
+2024-12-04 07:36:59,306 - INFO - parsing ../problem_instances/problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json
+2024-12-04 07:36:59,306 - INFO - problem_instance UUID: 0b91f99e-8de5-415d-a78e-f80e45d621ca
+2024-12-04 07:36:59,306 - INFO - problem_instance short name: TiO_0
+2024-12-04 07:36:59,306 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 07:36:59,306 - INFO - task UUID: 84aa9e2d-18e6-4689-9274-28e89ef44080...
+2024-12-04 07:36:59,307 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:36:59,307 - INFO - number of orbitals:  76
+2024-12-04 07:36:59,308 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 07:36:59,308 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 07:36:59,308 - INFO - moving on ...
+2024-12-04 07:36:59,308 - INFO - parsing ../problem_instances/problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json
+2024-12-04 07:36:59,308 - INFO - problem_instance UUID: 162f41da-af43-427c-a8bc-ae9fa97ace95
+2024-12-04 07:36:59,308 - INFO - problem_instance short name: O_0
+2024-12-04 07:36:59,308 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 07:36:59,308 - INFO - task UUID: 402d5237-16a3-4eb8-8bd4-5dcf2cb14c36...
+2024-12-04 07:36:59,309 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:36:59,309 - INFO - attempting to process the Hamiltonian...
+2024-12-04 07:36:59,309 - INFO - number of supporting files: 2
+2024-12-04 07:36:59,309 - INFO - supporting data file UUID: c3e26bde-f8e2-4e34-a833-9176dc6c5d58.
+2024-12-04 07:36:59,309 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz.
+2024-12-04 07:36:59,309 - INFO - assuming fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz is an FCIDUMP file.
+2024-12-04 07:36:59,317 - INFO - number of entries in Hamiltonian_features.csv:  148
+2024-12-04 07:36:59,318 - INFO - instance_data_object_uuid c3e26bde-f8e2-4e34-a833-9176dc6c5d58 is already in the feature database.  Skipping it!
+2024-12-04 07:36:59,318 - INFO - supporting data file UUID: ea4019d6-415e-4efd-8627-d973327ce19e.
+2024-12-04 07:36:59,318 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk.
+2024-12-04 07:36:59,318 - INFO - assuming O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 07:36:59,318 - INFO - task UUID: b4e88a1e-f05f-4ff7-bd91-b24a5073c6ca...
+2024-12-04 07:36:59,319 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:36:59,319 - INFO - number of orbitals:  79
+2024-12-04 07:36:59,319 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 07:36:59,319 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 07:36:59,319 - INFO - moving on ...
+2024-12-04 07:36:59,319 - INFO - task UUID: 85a3a8d6-f2c7-458c-bbc3-25fd76d9afc0...
+2024-12-04 07:36:59,320 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:36:59,321 - INFO - attempting to process the Hamiltonian...
+2024-12-04 07:36:59,321 - INFO - number of supporting files: 2
+2024-12-04 07:36:59,321 - INFO - supporting data file UUID: 1661aaae-621a-430d-990a-bcbbbe270dfb.
+2024-12-04 07:36:59,321 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.gz.
+2024-12-04 07:36:59,321 - INFO - assuming fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.gz is an FCIDUMP file.
+2024-12-04 07:36:59,329 - INFO - number of entries in Hamiltonian_features.csv:  148
+2024-12-04 07:36:59,330 - INFO - instance_data_object_uuid 1661aaae-621a-430d-990a-bcbbbe270dfb is already in the feature database.  Skipping it!
+2024-12-04 07:36:59,330 - INFO - supporting data file UUID: dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.
+2024-12-04 07:36:59,330 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vtz.dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.chk.
+2024-12-04 07:36:59,330 - INFO - assuming O0_vtz.dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 07:36:59,330 - INFO - parsing ../problem_instances/problem_instance.ru_macho.b78a10f2-ce8a-43c0-69ec-4cf666d8e85c.json
+2024-12-04 07:36:59,330 - INFO - problem_instance UUID: b78a10f2-ce8a-43c0-69ec-4cf666d8e85c
+2024-12-04 07:36:59,330 - INFO - problem_instance short name: ru_macho
+2024-12-04 07:36:59,330 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-04 07:36:59,330 - INFO - task UUID: 4357d5bb-ed2b-466a-947b-e868afb81d3d...
+2024-12-04 07:36:59,330 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 07:36:59,331 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 07:36:59,331 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 07:36:59,332 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:36:59,332 - INFO - attempting to process the Hamiltonian...
+2024-12-04 07:36:59,332 - INFO - number of supporting files: 1
+2024-12-04 07:36:59,332 - INFO - supporting data file UUID: 1dc29784-ab7f-45a1-9821-31fea4363d74.
+2024-12-04 07:36:59,332 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz.
+2024-12-04 07:36:59,332 - INFO - assuming fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz is an FCIDUMP file.
+2024-12-04 07:36:59,341 - INFO - number of entries in Hamiltonian_features.csv:  148
+2024-12-04 07:36:59,341 - INFO - instance_data_object_uuid 1dc29784-ab7f-45a1-9821-31fea4363d74 is already in the feature database.  Skipping it!
+2024-12-04 07:36:59,341 - INFO - task UUID: b164af91-a758-445c-8e78-610ffd2ad795...
+2024-12-04 07:36:59,341 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 07:36:59,342 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 07:36:59,342 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 07:36:59,343 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:36:59,343 - INFO - attempting to process the Hamiltonian...
+2024-12-04 07:36:59,343 - INFO - number of supporting files: 1
+2024-12-04 07:36:59,344 - INFO - supporting data file UUID: 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.
+2024-12-04 07:36:59,344 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz.
+2024-12-04 07:36:59,344 - INFO - assuming fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz is an FCIDUMP file.
+2024-12-04 07:36:59,352 - INFO - number of entries in Hamiltonian_features.csv:  148
+2024-12-04 07:36:59,352 - INFO - instance_data_object_uuid 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2 is already in the feature database.  Skipping it!
+2024-12-04 07:36:59,352 - INFO - task UUID: 28bd4997-c04c-4914-9984-0101713041fe...
+2024-12-04 07:36:59,352 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 07:36:59,353 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 07:36:59,353 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 07:36:59,354 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:36:59,355 - INFO - attempting to process the Hamiltonian...
+2024-12-04 07:36:59,355 - INFO - number of supporting files: 1
+2024-12-04 07:36:59,355 - INFO - supporting data file UUID: 587f69a8-4295-4d6d-811e-0eacfbc5f6dd.
+2024-12-04 07:36:59,355 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz.
+2024-12-04 07:36:59,355 - INFO - assuming fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz is an FCIDUMP file.
+2024-12-04 07:36:59,364 - INFO - number of entries in Hamiltonian_features.csv:  148
+2024-12-04 07:36:59,364 - INFO - instance_data_object_uuid 587f69a8-4295-4d6d-811e-0eacfbc5f6dd is already in the feature database.  Skipping it!
+2024-12-04 07:36:59,364 - INFO - task UUID: dcf2b441-b297-4a89-ae18-5778ec2d674d...
+2024-12-04 07:36:59,364 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 07:36:59,364 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 07:36:59,364 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 07:36:59,365 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:36:59,366 - INFO - attempting to process the Hamiltonian...
+2024-12-04 07:36:59,366 - INFO - number of supporting files: 1
+2024-12-04 07:36:59,366 - INFO - supporting data file UUID: 46aea10c-d57f-4133-9837-3c57d474d9a2.
+2024-12-04 07:36:59,366 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz.
+2024-12-04 07:36:59,366 - INFO - assuming fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz is an FCIDUMP file.
+2024-12-04 07:36:59,374 - INFO - number of entries in Hamiltonian_features.csv:  148
+2024-12-04 07:36:59,375 - INFO - instance_data_object_uuid 46aea10c-d57f-4133-9837-3c57d474d9a2 is already in the feature database.  Skipping it!
+2024-12-04 07:36:59,375 - INFO - task UUID: 6346b7fe-a4a5-4b10-a79b-706d4339923e...
+2024-12-04 07:36:59,375 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 07:36:59,375 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 07:36:59,375 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 07:36:59,376 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:36:59,377 - INFO - attempting to process the Hamiltonian...
+2024-12-04 07:36:59,377 - INFO - number of supporting files: 1
+2024-12-04 07:36:59,377 - INFO - supporting data file UUID: 496aaf89-2cdf-43cf-8b25-246e915cc8b5.
+2024-12-04 07:36:59,377 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz.
+2024-12-04 07:36:59,377 - INFO - assuming fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz is an FCIDUMP file.
+2024-12-04 07:36:59,386 - INFO - number of entries in Hamiltonian_features.csv:  148
+2024-12-04 07:36:59,386 - INFO - instance_data_object_uuid 496aaf89-2cdf-43cf-8b25-246e915cc8b5 is already in the feature database.  Skipping it!
+2024-12-04 07:36:59,386 - INFO - task UUID: 68db6781-dd54-43c4-b667-7b754c4d5cdb...
+2024-12-04 07:36:59,386 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 07:36:59,386 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 07:36:59,386 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 07:36:59,388 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:36:59,388 - INFO - attempting to process the Hamiltonian...
+2024-12-04 07:36:59,388 - INFO - number of supporting files: 1
+2024-12-04 07:36:59,388 - INFO - supporting data file UUID: 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.
+2024-12-04 07:36:59,388 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz.
+2024-12-04 07:36:59,388 - INFO - assuming fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz is an FCIDUMP file.
+2024-12-04 07:36:59,397 - INFO - number of entries in Hamiltonian_features.csv:  148
+2024-12-04 07:36:59,397 - INFO - instance_data_object_uuid 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7 is already in the feature database.  Skipping it!
+2024-12-04 07:36:59,397 - INFO - task UUID: d3ecd428-ee03-4d8b-aa14-af4d935781ed...
+2024-12-04 07:36:59,397 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 07:36:59,397 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 07:36:59,398 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 07:36:59,399 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:36:59,399 - INFO - attempting to process the Hamiltonian...
+2024-12-04 07:36:59,400 - INFO - number of supporting files: 1
+2024-12-04 07:36:59,400 - INFO - supporting data file UUID: e5e63f77-dbaa-431c-a53f-93c0f4c0758d.
+2024-12-04 07:36:59,400 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.4_ts_ru_macho_co2_noncan_0.2_new.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.gz.
+2024-12-04 07:36:59,400 - INFO - assuming fcidump.4_ts_ru_macho_co2_noncan_0.2_new.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.gz is an FCIDUMP file.
+2024-12-04 07:36:59,408 - INFO - number of entries in Hamiltonian_features.csv:  148
+2024-12-04 07:36:59,408 - INFO - instance_data_object_uuid e5e63f77-dbaa-431c-a53f-93c0f4c0758d is already in the feature database.  Skipping it!
+2024-12-04 07:36:59,408 - INFO - task UUID: 89253c8f-0f01-4046-a138-1bada22f0a6a...
+2024-12-04 07:36:59,408 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 07:36:59,408 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 07:36:59,408 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 07:36:59,409 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:36:59,410 - INFO - attempting to process the Hamiltonian...
+2024-12-04 07:36:59,410 - INFO - number of supporting files: 1
+2024-12-04 07:36:59,410 - INFO - supporting data file UUID: d7bea809-6e34-49f8-8daf-8d728dd18268.
+2024-12-04 07:36:59,410 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz.
+2024-12-04 07:36:59,410 - INFO - assuming fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz is an FCIDUMP file.
+2024-12-04 07:36:59,418 - INFO - number of entries in Hamiltonian_features.csv:  148
+2024-12-04 07:36:59,418 - INFO - instance_data_object_uuid d7bea809-6e34-49f8-8daf-8d728dd18268 is already in the feature database.  Skipping it!
+2024-12-04 07:36:59,418 - INFO - task UUID: 842d2152-2f91-4dce-b088-7ed26afb2381...
+2024-12-04 07:36:59,418 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 07:36:59,419 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 07:36:59,419 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 07:36:59,420 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:36:59,420 - INFO - attempting to process the Hamiltonian...
+2024-12-04 07:36:59,420 - INFO - number of supporting files: 1
+2024-12-04 07:36:59,420 - INFO - supporting data file UUID: 73ae455f-a729-4fac-a626-5654b03c1ef5.
+2024-12-04 07:36:59,420 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.6_ts_ru_macho_melact_noncan_0.2_new.73ae455f-a729-4fac-a626-5654b03c1ef5.gz.
+2024-12-04 07:36:59,420 - INFO - assuming fcidump.6_ts_ru_macho_melact_noncan_0.2_new.73ae455f-a729-4fac-a626-5654b03c1ef5.gz is an FCIDUMP file.
+2024-12-04 07:36:59,428 - INFO - number of entries in Hamiltonian_features.csv:  148
+2024-12-04 07:36:59,429 - INFO - instance_data_object_uuid 73ae455f-a729-4fac-a626-5654b03c1ef5 is already in the feature database.  Skipping it!
+2024-12-04 07:36:59,429 - INFO - parsing ../problem_instances/problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json
+2024-12-04 07:36:59,429 - INFO - problem_instance UUID: 11c8be98-d9c9-40ea-8d88-ea8c555028f6
+2024-12-04 07:36:59,429 - INFO - problem_instance short name: Mn_1
+2024-12-04 07:36:59,429 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 07:36:59,429 - INFO - task UUID: 9d82f7d4-165d-4499-8add-361a770d1d44...
+2024-12-04 07:36:59,430 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:36:59,430 - INFO - attempting to process the Hamiltonian...
+2024-12-04 07:36:59,430 - INFO - number of supporting files: 2
+2024-12-04 07:36:59,430 - INFO - supporting data file UUID: 51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.
+2024-12-04 07:36:59,431 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn1_vdz.51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.gz.
+2024-12-04 07:36:59,431 - INFO - assuming fcidump.Mn1_vdz.51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.gz is an FCIDUMP file.
+2024-12-04 07:36:59,439 - INFO - number of entries in Hamiltonian_features.csv:  148
+2024-12-04 07:36:59,439 - INFO - instance_data_object_uuid 51fac1c9-e29a-4033-b3d3-9cc37f64b4d4 is already in the feature database.  Skipping it!
+2024-12-04 07:36:59,439 - INFO - supporting data file UUID: d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.
+2024-12-04 07:36:59,439 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Mn1_vdz.d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.chk.
+2024-12-04 07:36:59,439 - INFO - assuming Mn1_vdz.d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 07:36:59,439 - INFO - task UUID: 29eecba9-3d4d-4672-8b19-475f53b2f1be...
+2024-12-04 07:36:59,440 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:36:59,440 - INFO - number of orbitals:  88
+2024-12-04 07:36:59,440 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 07:36:59,440 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 07:36:59,440 - INFO - moving on ...
+2024-12-04 07:36:59,440 - INFO - parsing ../problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json
+2024-12-04 07:36:59,440 - INFO - problem_instance UUID: b1c5ac4e-9b94-4e89-9557-da2026933172
+2024-12-04 07:36:59,440 - INFO - problem_instance short name: c2_h6_0
+2024-12-04 07:36:59,440 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 07:36:59,441 - INFO - task UUID: 15a25e30-cba9-4f63-80a6-ef95a8c79d41...
+2024-12-04 07:36:59,441 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:36:59,442 - INFO - attempting to process the Hamiltonian...
+2024-12-04 07:36:59,442 - INFO - number of supporting files: 2
+2024-12-04 07:36:59,442 - INFO - supporting data file UUID: da21513f-c490-45e2-8ce9-1c7a511ca925.
+2024-12-04 07:36:59,442 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h6_cc-pVDZ.da21513f-c490-45e2-8ce9-1c7a511ca925.gz.
+2024-12-04 07:36:59,442 - INFO - assuming fcidump.c2_h6_cc-pVDZ.da21513f-c490-45e2-8ce9-1c7a511ca925.gz is an FCIDUMP file.
+2024-12-04 07:36:59,450 - INFO - number of entries in Hamiltonian_features.csv:  148
+2024-12-04 07:36:59,451 - INFO - instance_data_object_uuid da21513f-c490-45e2-8ce9-1c7a511ca925 is already in the feature database.  Skipping it!
+2024-12-04 07:36:59,451 - INFO - supporting data file UUID: 3f2b2cd3-e675-403f-bea0-92e5f2a909aa.
+2024-12-04 07:36:59,451 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h6_cc-pVDZ.3f2b2cd3-e675-403f-bea0-92e5f2a909aa.chk.
+2024-12-04 07:36:59,451 - INFO - assuming c2_h6_cc-pVDZ.3f2b2cd3-e675-403f-bea0-92e5f2a909aa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 07:36:59,451 - INFO - parsing ../problem_instances/problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json
+2024-12-04 07:36:59,451 - INFO - problem_instance UUID: 9823b0dd-87b6-4793-9741-e8cbcf2b50c0
+2024-12-04 07:36:59,451 - INFO - problem_instance short name: Ti_1
+2024-12-04 07:36:59,451 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 07:36:59,451 - INFO - task UUID: 2cd76a23-0514-458a-b588-94e2d10564d3...
+2024-12-04 07:36:59,452 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:36:59,452 - INFO - attempting to process the Hamiltonian...
+2024-12-04 07:36:59,453 - INFO - number of supporting files: 2
+2024-12-04 07:36:59,453 - INFO - supporting data file UUID: 760e312c-9982-486d-b50e-d9acb003aedc.
+2024-12-04 07:36:59,453 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti1_vdz.760e312c-9982-486d-b50e-d9acb003aedc.gz.
+2024-12-04 07:36:59,453 - INFO - assuming fcidump.Ti1_vdz.760e312c-9982-486d-b50e-d9acb003aedc.gz is an FCIDUMP file.
+2024-12-04 07:36:59,461 - INFO - number of entries in Hamiltonian_features.csv:  148
+2024-12-04 07:36:59,461 - INFO - instance_data_object_uuid 760e312c-9982-486d-b50e-d9acb003aedc is already in the feature database.  Skipping it!
+2024-12-04 07:36:59,461 - INFO - supporting data file UUID: c4414ea6-320e-4c98-89ef-cc16d7932fd7.
+2024-12-04 07:36:59,461 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Ti1_vdz.c4414ea6-320e-4c98-89ef-cc16d7932fd7.chk.
+2024-12-04 07:36:59,461 - INFO - assuming Ti1_vdz.c4414ea6-320e-4c98-89ef-cc16d7932fd7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 07:36:59,461 - INFO - task UUID: c7049602-5460-4277-8148-d9c66012f8f0...
+2024-12-04 07:36:59,462 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:36:59,462 - INFO - number of orbitals:  88
+2024-12-04 07:36:59,462 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 07:36:59,462 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 07:36:59,463 - INFO - moving on ...
+2024-12-04 07:36:59,463 - INFO - parsing ../problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-04 07:36:59,463 - INFO - problem_instance UUID: c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7
+2024-12-04 07:36:59,463 - INFO - problem_instance short name: Sc_1
+2024-12-04 07:36:59,463 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 07:36:59,463 - INFO - task UUID: ca6f7678-0952-4fe4-83fe-c4455a682132...
+2024-12-04 07:36:59,464 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:36:59,464 - INFO - attempting to process the Hamiltonian...
+2024-12-04 07:36:59,464 - INFO - number of supporting files: 2
+2024-12-04 07:36:59,464 - INFO - supporting data file UUID: 75228927-fac3-4caf-9e09-1fdfe51098a3.
+2024-12-04 07:36:59,464 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc1_vdz.75228927-fac3-4caf-9e09-1fdfe51098a3.gz.
+2024-12-04 07:36:59,464 - INFO - assuming fcidump.Sc1_vdz.75228927-fac3-4caf-9e09-1fdfe51098a3.gz is an FCIDUMP file.
+2024-12-04 07:36:59,472 - INFO - number of entries in Hamiltonian_features.csv:  148
+2024-12-04 07:36:59,473 - INFO - instance_data_object_uuid 75228927-fac3-4caf-9e09-1fdfe51098a3 is already in the feature database.  Skipping it!
+2024-12-04 07:36:59,473 - INFO - supporting data file UUID: 5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.
+2024-12-04 07:36:59,473 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Sc1_vdz.5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.chk.
+2024-12-04 07:36:59,473 - INFO - assuming Sc1_vdz.5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 07:36:59,473 - INFO - task UUID: 10119019-eea2-45c9-a748-e206780c4235...
+2024-12-04 07:36:59,474 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:36:59,474 - INFO - number of orbitals:  135
+2024-12-04 07:36:59,474 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 07:36:59,474 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 07:36:59,474 - INFO - moving on ...
+2024-12-04 07:36:59,474 - INFO - task UUID: 78d5e5ba-0b2c-4cfe-92c5-f1c749150015...
+2024-12-04 07:36:59,475 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:36:59,475 - INFO - number of orbitals:  88
+2024-12-04 07:36:59,475 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 07:36:59,475 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 07:36:59,476 - INFO - moving on ...
+2024-12-04 07:36:59,476 - INFO - parsing ../problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
+2024-12-04 07:36:59,476 - INFO - problem_instance UUID: dc8bdc56-5ebd-4996-6b81-81b1a06d8c76
+2024-12-04 07:36:59,476 - INFO - problem_instance short name: blue_dimer
+2024-12-04 07:36:59,476 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-04 07:36:59,476 - INFO - task UUID: 9da97ef6-4bad-4c82-8576-9b8e539a7ba8...
+2024-12-04 07:36:59,476 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 07:36:59,476 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 07:36:59,476 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 07:36:59,477 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:36:59,478 - INFO - attempting to process the Hamiltonian...
+2024-12-04 07:36:59,478 - INFO - number of supporting files: 1
+2024-12-04 07:36:59,478 - INFO - supporting data file UUID: 46967cfc-d867-40e8-bef0-9655c46cef29.
+2024-12-04 07:36:59,478 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz.
+2024-12-04 07:36:59,478 - INFO - assuming fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz is an FCIDUMP file.
+2024-12-04 07:36:59,486 - INFO - number of entries in Hamiltonian_features.csv:  148
+2024-12-04 07:36:59,486 - INFO - instance_data_object_uuid 46967cfc-d867-40e8-bef0-9655c46cef29 is already in the feature database.  Skipping it!
+2024-12-04 07:36:59,486 - INFO - task UUID: f20db1b1-86e3-4ddf-96ff-a6d37f331935...
+2024-12-04 07:36:59,486 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 07:36:59,486 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 07:36:59,486 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 07:36:59,487 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:36:59,488 - INFO - attempting to process the Hamiltonian...
+2024-12-04 07:36:59,488 - INFO - number of supporting files: 1
+2024-12-04 07:36:59,488 - INFO - supporting data file UUID: 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.
+2024-12-04 07:36:59,488 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz.
+2024-12-04 07:36:59,488 - INFO - assuming fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz is an FCIDUMP file.
+2024-12-04 07:36:59,496 - INFO - number of entries in Hamiltonian_features.csv:  148
+2024-12-04 07:36:59,496 - INFO - instance_data_object_uuid 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5 is already in the feature database.  Skipping it!
+2024-12-04 07:36:59,496 - INFO - task UUID: 742be33c-0982-4b06-b324-1d86242e28d9...
+2024-12-04 07:36:59,496 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 07:36:59,496 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 07:36:59,496 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 07:36:59,497 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:36:59,498 - INFO - attempting to process the Hamiltonian...
+2024-12-04 07:36:59,498 - INFO - number of supporting files: 1
+2024-12-04 07:36:59,498 - INFO - supporting data file UUID: 7db0f859-073f-46af-9325-016a67229a4b.
+2024-12-04 07:36:59,498 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz.
+2024-12-04 07:36:59,498 - INFO - assuming fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz is an FCIDUMP file.
+2024-12-04 07:36:59,506 - INFO - number of entries in Hamiltonian_features.csv:  148
+2024-12-04 07:36:59,506 - INFO - instance_data_object_uuid 7db0f859-073f-46af-9325-016a67229a4b is already in the feature database.  Skipping it!
+2024-12-04 07:36:59,506 - INFO - task UUID: 3b49563d-948a-4ecb-84a0-d3c0c2c0d217...
+2024-12-04 07:36:59,506 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 07:36:59,506 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 07:36:59,506 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 07:36:59,507 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:36:59,508 - INFO - attempting to process the Hamiltonian...
+2024-12-04 07:36:59,508 - INFO - number of supporting files: 1
+2024-12-04 07:36:59,508 - INFO - supporting data file UUID: 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.
+2024-12-04 07:36:59,508 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz.
+2024-12-04 07:36:59,508 - INFO - assuming fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz is an FCIDUMP file.
+2024-12-04 07:36:59,515 - INFO - number of entries in Hamiltonian_features.csv:  148
+2024-12-04 07:36:59,515 - INFO - instance_data_object_uuid 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b is already in the feature database.  Skipping it!
+2024-12-04 07:36:59,515 - INFO - task UUID: 950da653-13ce-4cd7-95d8-5045ab03d4bc...
+2024-12-04 07:36:59,515 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 07:36:59,516 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 07:36:59,516 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 07:36:59,517 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:36:59,517 - INFO - attempting to process the Hamiltonian...
+2024-12-04 07:36:59,517 - INFO - number of supporting files: 1
+2024-12-04 07:36:59,517 - INFO - supporting data file UUID: a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.
+2024-12-04 07:36:59,517 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz.
+2024-12-04 07:36:59,517 - INFO - assuming fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz is an FCIDUMP file.
+2024-12-04 07:36:59,525 - INFO - number of entries in Hamiltonian_features.csv:  148
+2024-12-04 07:36:59,525 - INFO - instance_data_object_uuid a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae is already in the feature database.  Skipping it!
+2024-12-04 07:36:59,525 - INFO - task UUID: 13821f5c-78a6-485c-9006-a17a234cde9f...
+2024-12-04 07:36:59,525 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 07:36:59,525 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 07:36:59,525 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 07:36:59,526 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:36:59,527 - INFO - attempting to process the Hamiltonian...
+2024-12-04 07:36:59,527 - INFO - number of supporting files: 1
+2024-12-04 07:36:59,527 - INFO - supporting data file UUID: d9707874-28d5-48b6-824e-a2e6c8753437.
+2024-12-04 07:36:59,527 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz.
+2024-12-04 07:36:59,527 - INFO - assuming fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz is an FCIDUMP file.
+2024-12-04 07:36:59,535 - INFO - number of entries in Hamiltonian_features.csv:  148
+2024-12-04 07:36:59,535 - INFO - instance_data_object_uuid d9707874-28d5-48b6-824e-a2e6c8753437 is already in the feature database.  Skipping it!
+2024-12-04 07:36:59,535 - INFO - task UUID: 765594e5-44ac-41a2-89a7-f2ac03536379...
+2024-12-04 07:36:59,535 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 07:36:59,535 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 07:36:59,535 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 07:36:59,536 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:36:59,537 - INFO - attempting to process the Hamiltonian...
+2024-12-04 07:36:59,537 - INFO - number of supporting files: 1
+2024-12-04 07:36:59,537 - INFO - supporting data file UUID: 727ab190-e399-4bb6-a9b3-20ae57789bac.
+2024-12-04 07:36:59,537 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz.
+2024-12-04 07:36:59,537 - INFO - assuming fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz is an FCIDUMP file.
+2024-12-04 07:36:59,545 - INFO - number of entries in Hamiltonian_features.csv:  148
+2024-12-04 07:36:59,545 - INFO - instance_data_object_uuid 727ab190-e399-4bb6-a9b3-20ae57789bac is already in the feature database.  Skipping it!
+2024-12-04 07:36:59,545 - INFO - task UUID: 858b9683-fc6c-4ebe-8c33-27f0d848f24f...
+2024-12-04 07:36:59,545 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 07:36:59,545 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 07:36:59,545 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 07:36:59,546 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:36:59,547 - INFO - attempting to process the Hamiltonian...
+2024-12-04 07:36:59,547 - INFO - number of supporting files: 1
+2024-12-04 07:36:59,547 - INFO - supporting data file UUID: e986eb83-6b9d-439e-85ca-a9b931eef4a2.
+2024-12-04 07:36:59,547 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz.
+2024-12-04 07:36:59,547 - INFO - assuming fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz is an FCIDUMP file.
+2024-12-04 07:36:59,555 - INFO - number of entries in Hamiltonian_features.csv:  148
+2024-12-04 07:36:59,555 - INFO - instance_data_object_uuid e986eb83-6b9d-439e-85ca-a9b931eef4a2 is already in the feature database.  Skipping it!
+2024-12-04 07:36:59,555 - INFO - task UUID: 1a013e9f-7eab-4a1b-b486-1d9e2d99e754...
+2024-12-04 07:36:59,556 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 07:36:59,556 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 07:36:59,556 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 07:36:59,557 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:36:59,557 - INFO - attempting to process the Hamiltonian...
+2024-12-04 07:36:59,558 - INFO - number of supporting files: 1
+2024-12-04 07:36:59,558 - INFO - supporting data file UUID: 6bf3207c-664b-4ed3-8e74-82b42e277234.
+2024-12-04 07:36:59,558 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz.
+2024-12-04 07:36:59,558 - INFO - assuming fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz is an FCIDUMP file.
+2024-12-04 07:36:59,567 - INFO - number of entries in Hamiltonian_features.csv:  148
+2024-12-04 07:36:59,567 - INFO - instance_data_object_uuid 6bf3207c-664b-4ed3-8e74-82b42e277234 is already in the feature database.  Skipping it!
+2024-12-04 07:36:59,567 - INFO - task UUID: 001a0d11-165a-49c5-a334-643023029f40...
+2024-12-04 07:36:59,567 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 07:36:59,567 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 07:36:59,567 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 07:36:59,569 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:36:59,569 - INFO - attempting to process the Hamiltonian...
+2024-12-04 07:36:59,569 - INFO - number of supporting files: 1
+2024-12-04 07:36:59,569 - INFO - supporting data file UUID: fb3ecfad-6450-423e-aa58-d5cddab6f0f6.
+2024-12-04 07:36:59,570 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz.
+2024-12-04 07:36:59,570 - INFO - assuming fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz is an FCIDUMP file.
+2024-12-04 07:36:59,579 - INFO - number of entries in Hamiltonian_features.csv:  148
+2024-12-04 07:36:59,579 - INFO - instance_data_object_uuid fb3ecfad-6450-423e-aa58-d5cddab6f0f6 is already in the feature database.  Skipping it!
+2024-12-04 07:36:59,579 - INFO - task UUID: 1c9508e3-b9fe-44f1-ae58-c6339ef43f47...
+2024-12-04 07:36:59,579 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 07:36:59,579 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 07:36:59,579 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 07:36:59,581 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:36:59,581 - INFO - attempting to process the Hamiltonian...
+2024-12-04 07:36:59,582 - INFO - number of supporting files: 1
+2024-12-04 07:36:59,582 - INFO - supporting data file UUID: dc406285-bac1-4b99-afbf-06728b7d699b.
+2024-12-04 07:36:59,582 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz.
+2024-12-04 07:36:59,582 - INFO - assuming fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz is an FCIDUMP file.
+2024-12-04 07:36:59,591 - INFO - number of entries in Hamiltonian_features.csv:  148
+2024-12-04 07:36:59,592 - INFO - instance_data_object_uuid dc406285-bac1-4b99-afbf-06728b7d699b is already in the feature database.  Skipping it!
+2024-12-04 07:36:59,592 - INFO - task UUID: 6713517a-ab65-4381-aae1-0839dcd6c1a0...
+2024-12-04 07:36:59,592 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 07:36:59,592 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 07:36:59,592 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 07:36:59,593 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:36:59,594 - INFO - attempting to process the Hamiltonian...
+2024-12-04 07:36:59,594 - INFO - number of supporting files: 1
+2024-12-04 07:36:59,594 - INFO - supporting data file UUID: af9d6a83-7898-4c13-80eb-a83a533ebf2d.
+2024-12-04 07:36:59,594 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz.
+2024-12-04 07:36:59,594 - INFO - assuming fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz is an FCIDUMP file.
+2024-12-04 07:36:59,603 - INFO - number of entries in Hamiltonian_features.csv:  148
+2024-12-04 07:36:59,603 - INFO - instance_data_object_uuid af9d6a83-7898-4c13-80eb-a83a533ebf2d is already in the feature database.  Skipping it!
+2024-12-04 07:36:59,603 - INFO - parsing ../problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json
+2024-12-04 07:36:59,603 - INFO - problem_instance UUID: a0a07bfe-aac2-4d61-9425-009953899b3b
+2024-12-04 07:36:59,603 - INFO - problem_instance short name: si_h2_singlet_0
+2024-12-04 07:36:59,604 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 07:36:59,604 - INFO - task UUID: 240f7830-f4e1-4301-b0af-ab8936851796...
+2024-12-04 07:36:59,605 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:36:59,605 - INFO - attempting to process the Hamiltonian...
+2024-12-04 07:36:59,605 - INFO - number of supporting files: 2
+2024-12-04 07:36:59,605 - INFO - supporting data file UUID: 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.
+2024-12-04 07:36:59,605 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz.
+2024-12-04 07:36:59,605 - INFO - assuming fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz is an FCIDUMP file.
+2024-12-04 07:36:59,614 - INFO - number of entries in Hamiltonian_features.csv:  148
+2024-12-04 07:36:59,615 - INFO - instance_data_object_uuid 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d is already in the feature database.  Skipping it!
+2024-12-04 07:36:59,615 - INFO - supporting data file UUID: d08c3329-01e1-46ce-b57b-25dfe315271e.
+2024-12-04 07:36:59,615 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk.
+2024-12-04 07:36:59,615 - INFO - assuming si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 07:36:59,615 - INFO - task UUID: 50de76ad-110a-4c09-836a-64cc60c87f9a...
+2024-12-04 07:36:59,616 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:36:59,616 - INFO - number of orbitals:  119
+2024-12-04 07:36:59,616 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 07:36:59,616 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 07:36:59,617 - INFO - moving on ...
+2024-12-04 07:36:59,617 - INFO - task UUID: 5e1dcd34-1373-4f34-b9df-d738a8cf4db6...
+2024-12-04 07:36:59,618 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 07:36:59,618 - INFO - attempting to process the Hamiltonian...
+2024-12-04 07:36:59,618 - INFO - number of supporting files: 2
+2024-12-04 07:36:59,618 - INFO - supporting data file UUID: 0534fd24-c760-462e-b288-c3ea9fe721c8.
+2024-12-04 07:36:59,618 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVTZ.0534fd24-c760-462e-b288-c3ea9fe721c8.gz.
+2024-12-04 07:36:59,618 - INFO - assuming fcidump.si_h2_singlet_cc-pVTZ.0534fd24-c760-462e-b288-c3ea9fe721c8.gz is an FCIDUMP file.
+2024-12-04 07:36:59,626 - INFO - number of entries in Hamiltonian_features.csv:  148
+2024-12-04 07:36:59,627 - INFO - did NOT find instance_data_object_uuid 0534fd24-c760-462e-b288-c3ea9fe721c8 in database.
+2024-12-04 07:36:59,627 - INFO - Processing instance_data_object_uuid 0534fd24-c760-462e-b288-c3ea9fe721c8 ...
+2024-12-04 07:36:59,627 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVTZ.0534fd24-c760-462e-b288-c3ea9fe721c8.gz...
+2024-12-04 07:36:59,671 - INFO - Connected (version 2.0, client 0)
+2024-12-04 07:37:00,207 - INFO - Authentication (publickey) successful!
+2024-12-04 07:37:00,235 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-04 07:37:01,858 - INFO - [chan 0] sftp session closed.
+2024-12-04 07:37:01,859 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-04 07:37:01,859 - INFO - decompressing file fcidump.si_h2_singlet_cc-pVTZ.0534fd24-c760-462e-b288-c3ea9fe721c8.gz...
+2024-12-04 07:37:02,283 - INFO - this script has been running for 21.58 hours.
+2024-12-04 07:37:02,283 - INFO - ===============================================
+2024-12-04 07:37:02,283 - INFO - calculating Hamiltonian features...
+2024-12-04 07:37:02,283 - INFO - reading data from fcidump.si_h2_singlet_cc-pVTZ.0534fd24-c760-462e-b288-c3ea9fe721c8
+2024-12-04 07:37:05,816 - INFO - finished reading FCIDUMP data.
+2024-12-04 07:37:05,816 - INFO - data['NORB']: 62
+2024-12-04 07:37:05,816 - INFO - len(data['H1']): 62
+2024-12-04 07:37:05,816 - INFO - ao2mo.restore...
+2024-12-04 07:37:05,857 - INFO - done.
+2024-12-04 07:37:05,857 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-04 07:37:05,857 - INFO - done.
+2024-12-04 07:37:05,858 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-04 07:59:37,347 - INFO - done.
+2024-12-04 07:59:37,347 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-04 08:01:00,533 - INFO - done.
+2024-12-04 08:01:00,533 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-04 08:01:09,928 - INFO - done.
+2024-12-04 08:01:09,929 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-04 08:01:13,387 - INFO - done.
+2024-12-04 08:01:13,387 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-04 08:01:13,388 - INFO - done.
+2024-12-04 08:01:13,388 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-04 08:01:13,388 - INFO - done.
+2024-12-04 08:01:14,197 - INFO - Hamiltonian features calculation run time (seconds): 1451.913724
+2024-12-04 08:01:14,197 - INFO - wrote df_eigs to file: df_eigs.0534fd24-c760-462e-b288-c3ea9fe721c8.bin
+2024-12-04 08:01:14,197 - INFO - deleting file fcidump.si_h2_singlet_cc-pVTZ.0534fd24-c760-462e-b288-c3ea9fe721c8.
+2024-12-04 08:01:14,206 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-04 08:01:14,212 - INFO - this script has been running for 21.99 hours.
+2024-12-04 08:01:14,212 - INFO - supporting data file UUID: fd38acc2-879f-4343-9948-f08f6e83f44c.
+2024-12-04 08:01:14,212 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVTZ.fd38acc2-879f-4343-9948-f08f6e83f44c.chk.
+2024-12-04 08:01:14,212 - INFO - assuming si_h2_singlet_cc-pVTZ.fd38acc2-879f-4343-9948-f08f6e83f44c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 08:01:14,212 - INFO - parsing ../problem_instances/problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json
+2024-12-04 08:01:14,213 - INFO - problem_instance UUID: cc7044d7-28e0-4fe2-bd6b-c9c758da4776
+2024-12-04 08:01:14,213 - INFO - problem_instance short name: h2_o2_0
+2024-12-04 08:01:14,213 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 08:01:14,213 - INFO - task UUID: 85743547-31ba-48ff-b854-220e4b9b620f...
+2024-12-04 08:01:14,214 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,214 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,214 - INFO - number of supporting files: 2
+2024-12-04 08:01:14,214 - INFO - supporting data file UUID: 459b2739-8810-4cd9-82c4-4285c36a0193.
+2024-12-04 08:01:14,214 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz.
+2024-12-04 08:01:14,214 - INFO - assuming fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz is an FCIDUMP file.
+2024-12-04 08:01:14,223 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,224 - INFO - instance_data_object_uuid 459b2739-8810-4cd9-82c4-4285c36a0193 is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,224 - INFO - supporting data file UUID: ba9db214-256b-4302-9fc3-53c07a2a38f7.
+2024-12-04 08:01:14,224 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk.
+2024-12-04 08:01:14,224 - INFO - assuming h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 08:01:14,224 - INFO - task UUID: ae328238-7f54-43e2-bf9a-01c60563e578...
+2024-12-04 08:01:14,225 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,225 - INFO - number of orbitals:  88
+2024-12-04 08:01:14,225 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,225 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,225 - INFO - moving on ...
+2024-12-04 08:01:14,225 - INFO - parsing ../problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json
+2024-12-04 08:01:14,226 - INFO - problem_instance UUID: 7ca1486c-06a5-47c1-b8ab-eab491ffc68b
+2024-12-04 08:01:14,226 - INFO - problem_instance short name: c_h2_singlet_0
+2024-12-04 08:01:14,226 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 08:01:14,226 - INFO - task UUID: 5f0ac7ac-1dcc-46a6-bfa0-6e76c73a0bdd...
+2024-12-04 08:01:14,227 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,227 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,227 - INFO - number of supporting files: 2
+2024-12-04 08:01:14,227 - INFO - supporting data file UUID: 290cfb48-dbdd-4915-bbaf-b0bc69fa070c.
+2024-12-04 08:01:14,227 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz.
+2024-12-04 08:01:14,227 - INFO - assuming fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz is an FCIDUMP file.
+2024-12-04 08:01:14,236 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,236 - INFO - instance_data_object_uuid 290cfb48-dbdd-4915-bbaf-b0bc69fa070c is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,236 - INFO - supporting data file UUID: c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.
+2024-12-04 08:01:14,236 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk.
+2024-12-04 08:01:14,236 - INFO - assuming c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 08:01:14,236 - INFO - task UUID: 6a16e45d-545d-4827-9617-3c83fb323a97...
+2024-12-04 08:01:14,237 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,237 - INFO - number of orbitals:  115
+2024-12-04 08:01:14,237 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,237 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,237 - INFO - moving on ...
+2024-12-04 08:01:14,237 - INFO - task UUID: 8fa0ddcf-9b98-4144-8250-522f38c28b02...
+2024-12-04 08:01:14,238 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,239 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,239 - INFO - number of supporting files: 2
+2024-12-04 08:01:14,239 - INFO - supporting data file UUID: 59fca8b4-25f4-44f7-b961-34d6a4037051.
+2024-12-04 08:01:14,239 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVTZ.59fca8b4-25f4-44f7-b961-34d6a4037051.gz.
+2024-12-04 08:01:14,239 - INFO - assuming fcidump.c_h2_singlet_cc-pVTZ.59fca8b4-25f4-44f7-b961-34d6a4037051.gz is an FCIDUMP file.
+2024-12-04 08:01:14,248 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,248 - INFO - instance_data_object_uuid 59fca8b4-25f4-44f7-b961-34d6a4037051 is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,248 - INFO - supporting data file UUID: 3accd35c-ae52-4f9b-9a98-a9069b1768d3.
+2024-12-04 08:01:14,248 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVTZ.3accd35c-ae52-4f9b-9a98-a9069b1768d3.chk.
+2024-12-04 08:01:14,248 - INFO - assuming c_h2_singlet_cc-pVTZ.3accd35c-ae52-4f9b-9a98-a9069b1768d3.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 08:01:14,248 - INFO - parsing ../problem_instances/problem_instance.benzene.f377cc27-366a-45af-b45a-c8478e4b6199.json
+2024-12-04 08:01:14,248 - INFO - problem_instance UUID: f377cc27-366a-45af-b45a-c8478e4b6199
+2024-12-04 08:01:14,248 - INFO - problem_instance short name: benzene
+2024-12-04 08:01:14,249 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 08:01:14,249 - INFO - task UUID: b86457a4-abf4-43c9-9c08-2397e95b7c0f...
+2024-12-04 08:01:14,249 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,249 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,249 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,250 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,250 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,251 - INFO - number of supporting files: 1
+2024-12-04 08:01:14,251 - INFO - supporting data file UUID: 4c655f65-1899-469c-975a-a3caec750697.
+2024-12-04 08:01:14,251 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz.
+2024-12-04 08:01:14,251 - INFO - assuming FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz is an FCIDUMP file.
+2024-12-04 08:01:14,259 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,260 - INFO - instance_data_object_uuid 4c655f65-1899-469c-975a-a3caec750697 is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,260 - INFO - task UUID: 7148b36a-0571-4a41-9239-19a97339f68a...
+2024-12-04 08:01:14,260 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,260 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,260 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,261 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,262 - INFO - number of orbitals:  108
+2024-12-04 08:01:14,262 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,262 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,262 - INFO - moving on ...
+2024-12-04 08:01:14,262 - INFO - parsing ../problem_instances/problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json
+2024-12-04 08:01:14,262 - INFO - problem_instance UUID: 886ad5bf-d487-48c8-b08c-c9f82b84ed5d
+2024-12-04 08:01:14,262 - INFO - problem_instance short name: CuO_0
+2024-12-04 08:01:14,262 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 08:01:14,262 - INFO - task UUID: 37e1f17b-384d-423d-860b-c75b9dcff951...
+2024-12-04 08:01:14,263 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,263 - INFO - number of orbitals:  76
+2024-12-04 08:01:14,264 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,264 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,264 - INFO - moving on ...
+2024-12-04 08:01:14,264 - INFO - parsing ../problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json
+2024-12-04 08:01:14,264 - INFO - problem_instance UUID: 379781b8-5732-492e-9fca-6fad3fc3692a
+2024-12-04 08:01:14,264 - INFO - problem_instance short name: c_h3_cl_0
+2024-12-04 08:01:14,264 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 08:01:14,264 - INFO - task UUID: 0667179a-19eb-44b9-a544-dae8793fdc3f...
+2024-12-04 08:01:14,265 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,265 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,265 - INFO - number of supporting files: 2
+2024-12-04 08:01:14,265 - INFO - supporting data file UUID: 80298b55-8915-462f-8f20-e4332c94ed41.
+2024-12-04 08:01:14,265 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h3_cl_cc-pVDZ.80298b55-8915-462f-8f20-e4332c94ed41.gz.
+2024-12-04 08:01:14,265 - INFO - assuming fcidump.c_h3_cl_cc-pVDZ.80298b55-8915-462f-8f20-e4332c94ed41.gz is an FCIDUMP file.
+2024-12-04 08:01:14,274 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,274 - INFO - instance_data_object_uuid 80298b55-8915-462f-8f20-e4332c94ed41 is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,274 - INFO - supporting data file UUID: a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.
+2024-12-04 08:01:14,274 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h3_cl_cc-pVDZ.a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.chk.
+2024-12-04 08:01:14,274 - INFO - assuming c_h3_cl_cc-pVDZ.a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 08:01:14,274 - INFO - task UUID: ae315bef-f3c6-4c84-93c5-0d8ab510ece3...
+2024-12-04 08:01:14,275 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,275 - INFO - number of orbitals:  106
+2024-12-04 08:01:14,276 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,276 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,276 - INFO - moving on ...
+2024-12-04 08:01:14,276 - INFO - parsing ../problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json
+2024-12-04 08:01:14,276 - INFO - problem_instance UUID: 19cada59-64cc-466c-8809-782a4f574dcc
+2024-12-04 08:01:14,276 - INFO - problem_instance short name: be_0
+2024-12-04 08:01:14,276 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 08:01:14,276 - INFO - task UUID: 3fb92ecd-bcbc-43dd-9f29-aa56ea646b75...
+2024-12-04 08:01:14,277 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,277 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,277 - INFO - number of supporting files: 2
+2024-12-04 08:01:14,277 - INFO - supporting data file UUID: cc2b3628-dc13-4a95-8765-37211a995068.
+2024-12-04 08:01:14,277 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz.
+2024-12-04 08:01:14,277 - INFO - assuming fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz is an FCIDUMP file.
+2024-12-04 08:01:14,286 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,286 - INFO - instance_data_object_uuid cc2b3628-dc13-4a95-8765-37211a995068 is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,286 - INFO - supporting data file UUID: 79b642b0-4c36-4be3-813f-815ff5d4b99b.
+2024-12-04 08:01:14,286 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk.
+2024-12-04 08:01:14,286 - INFO - assuming be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 08:01:14,286 - INFO - task UUID: afdc2f74-eb52-41ae-b72a-30e5a4c07013...
+2024-12-04 08:01:14,287 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,287 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,287 - INFO - number of supporting files: 2
+2024-12-04 08:01:14,287 - INFO - supporting data file UUID: f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.
+2024-12-04 08:01:14,287 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVQZ.f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.gz.
+2024-12-04 08:01:14,288 - INFO - assuming fcidump.be_cc-pVQZ.f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.gz is an FCIDUMP file.
+2024-12-04 08:01:14,297 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,298 - INFO - instance_data_object_uuid f9afcdc1-ce5c-40dd-ae18-0afc933da5bb is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,298 - INFO - supporting data file UUID: 26c5cd51-33c9-4c10-969e-07daa488861d.
+2024-12-04 08:01:14,298 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVQZ.26c5cd51-33c9-4c10-969e-07daa488861d.chk.
+2024-12-04 08:01:14,298 - INFO - assuming be_cc-pVQZ.26c5cd51-33c9-4c10-969e-07daa488861d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 08:01:14,298 - INFO - task UUID: 543e2ed4-a12d-495b-a246-1e4d905ad4a3...
+2024-12-04 08:01:14,299 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,299 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,299 - INFO - number of supporting files: 2
+2024-12-04 08:01:14,299 - INFO - supporting data file UUID: fdc83bd0-c9bd-47da-abee-99b743b36494.
+2024-12-04 08:01:14,299 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz.
+2024-12-04 08:01:14,299 - INFO - assuming fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz is an FCIDUMP file.
+2024-12-04 08:01:14,308 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,308 - INFO - instance_data_object_uuid fdc83bd0-c9bd-47da-abee-99b743b36494 is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,308 - INFO - supporting data file UUID: fedfefb8-56ab-4bf5-8607-fe3950fd5962.
+2024-12-04 08:01:14,308 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk.
+2024-12-04 08:01:14,308 - INFO - assuming be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 08:01:14,308 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
+2024-12-04 08:01:14,308 - INFO - problem_instance UUID: 00043d56-ed63-4266-907c-99c95c51b9db
+2024-12-04 08:01:14,308 - INFO - problem_instance short name: planted_solution_0002
+2024-12-04 08:01:14,308 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 08:01:14,308 - INFO - task UUID: 0deae366-42de-4081-914d-db85c6b47168...
+2024-12-04 08:01:14,310 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,310 - INFO - number of orbitals:  69
+2024-12-04 08:01:14,310 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,310 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,310 - INFO - moving on ...
+2024-12-04 08:01:14,310 - INFO - parsing ../problem_instances/problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json
+2024-12-04 08:01:14,310 - INFO - problem_instance UUID: 1d0b8322-24b3-407a-8246-07444bb020be
+2024-12-04 08:01:14,310 - INFO - problem_instance short name: s_o2_0
+2024-12-04 08:01:14,310 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 08:01:14,310 - INFO - task UUID: c7cd47fa-1bbd-4859-a0c8-3fd5c287c6db...
+2024-12-04 08:01:14,311 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,311 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,311 - INFO - number of supporting files: 2
+2024-12-04 08:01:14,311 - INFO - supporting data file UUID: 42f8e26e-4707-41e4-8b0a-c099a8a4145c.
+2024-12-04 08:01:14,311 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.s_o2_cc-pVDZ.42f8e26e-4707-41e4-8b0a-c099a8a4145c.gz.
+2024-12-04 08:01:14,312 - INFO - assuming fcidump.s_o2_cc-pVDZ.42f8e26e-4707-41e4-8b0a-c099a8a4145c.gz is an FCIDUMP file.
+2024-12-04 08:01:14,320 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,320 - INFO - instance_data_object_uuid 42f8e26e-4707-41e4-8b0a-c099a8a4145c is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,320 - INFO - supporting data file UUID: 8fff4715-cce7-4f70-8fda-582dc3ce714f.
+2024-12-04 08:01:14,320 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/s_o2_cc-pVDZ.8fff4715-cce7-4f70-8fda-582dc3ce714f.chk.
+2024-12-04 08:01:14,320 - INFO - assuming s_o2_cc-pVDZ.8fff4715-cce7-4f70-8fda-582dc3ce714f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 08:01:14,320 - INFO - task UUID: 84243fc5-4284-4393-bb1d-b73bf600eb26...
+2024-12-04 08:01:14,321 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,321 - INFO - number of orbitals:  94
+2024-12-04 08:01:14,321 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,322 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,322 - INFO - moving on ...
+2024-12-04 08:01:14,322 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
+2024-12-04 08:01:14,322 - INFO - problem_instance UUID: e0adafc5-789e-43e6-8f9e-e718da28de3a
+2024-12-04 08:01:14,322 - INFO - problem_instance short name: planted_solution_0004
+2024-12-04 08:01:14,322 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 08:01:14,322 - INFO - task UUID: c9809448-2f3d-40d4-858d-6288a4703af4...
+2024-12-04 08:01:14,323 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,323 - INFO - number of orbitals:  70
+2024-12-04 08:01:14,323 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,323 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,323 - INFO - moving on ...
+2024-12-04 08:01:14,323 - INFO - parsing ../problem_instances/problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json
+2024-12-04 08:01:14,323 - INFO - problem_instance UUID: 5524b5e5-adba-4322-9808-69e75e4335b2
+2024-12-04 08:01:14,323 - INFO - problem_instance short name: h3_c_o_h_0
+2024-12-04 08:01:14,323 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 08:01:14,323 - INFO - task UUID: fc3586af-0290-4a4a-81e1-422a1d331a09...
+2024-12-04 08:01:14,324 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,324 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,324 - INFO - number of supporting files: 2
+2024-12-04 08:01:14,324 - INFO - supporting data file UUID: 26a32758-4c43-4add-a12e-7273b2ddfd0e.
+2024-12-04 08:01:14,324 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h3_c_o_h_cc-pVDZ.26a32758-4c43-4add-a12e-7273b2ddfd0e.gz.
+2024-12-04 08:01:14,325 - INFO - assuming fcidump.h3_c_o_h_cc-pVDZ.26a32758-4c43-4add-a12e-7273b2ddfd0e.gz is an FCIDUMP file.
+2024-12-04 08:01:14,333 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,333 - INFO - instance_data_object_uuid 26a32758-4c43-4add-a12e-7273b2ddfd0e is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,333 - INFO - supporting data file UUID: fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.
+2024-12-04 08:01:14,333 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h3_c_o_h_cc-pVDZ.fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.chk.
+2024-12-04 08:01:14,333 - INFO - assuming h3_c_o_h_cc-pVDZ.fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 08:01:14,333 - INFO - task UUID: 7ecc9a42-2b18-4179-81ec-583598fa579b...
+2024-12-04 08:01:14,335 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,335 - INFO - number of orbitals:  116
+2024-12-04 08:01:14,335 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,335 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,335 - INFO - moving on ...
+2024-12-04 08:01:14,335 - INFO - parsing ../problem_instances/problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json
+2024-12-04 08:01:14,335 - INFO - problem_instance UUID: 33c9a058-7a67-454c-856c-2519ba55b44d
+2024-12-04 08:01:14,335 - INFO - problem_instance short name: Fe_1
+2024-12-04 08:01:14,335 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 08:01:14,335 - INFO - task UUID: a7e26b10-bd6b-457c-978e-9050f6529007...
+2024-12-04 08:01:14,336 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,336 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,336 - INFO - number of supporting files: 2
+2024-12-04 08:01:14,336 - INFO - supporting data file UUID: b57e3b82-2511-4c00-a850-f6aeba98b0b2.
+2024-12-04 08:01:14,336 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe1_vdz.b57e3b82-2511-4c00-a850-f6aeba98b0b2.gz.
+2024-12-04 08:01:14,337 - INFO - assuming fcidump.Fe1_vdz.b57e3b82-2511-4c00-a850-f6aeba98b0b2.gz is an FCIDUMP file.
+2024-12-04 08:01:14,345 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,346 - INFO - instance_data_object_uuid b57e3b82-2511-4c00-a850-f6aeba98b0b2 is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,346 - INFO - supporting data file UUID: eaab709a-c628-4295-85d0-412071d1d7cc.
+2024-12-04 08:01:14,346 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Fe1_vdz.eaab709a-c628-4295-85d0-412071d1d7cc.chk.
+2024-12-04 08:01:14,346 - INFO - assuming Fe1_vdz.eaab709a-c628-4295-85d0-412071d1d7cc.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 08:01:14,346 - INFO - task UUID: 6ab8d16c-b8f3-4780-b278-dad81646ca8c...
+2024-12-04 08:01:14,347 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,347 - INFO - number of orbitals:  88
+2024-12-04 08:01:14,347 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,347 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,347 - INFO - moving on ...
+2024-12-04 08:01:14,347 - INFO - parsing ../problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json
+2024-12-04 08:01:14,347 - INFO - problem_instance UUID: 0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57
+2024-12-04 08:01:14,347 - INFO - problem_instance short name: p_h3_0
+2024-12-04 08:01:14,347 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 08:01:14,348 - INFO - task UUID: af399f2b-a4f8-4fec-aca2-7c126ed989a5...
+2024-12-04 08:01:14,348 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,349 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,349 - INFO - number of supporting files: 2
+2024-12-04 08:01:14,349 - INFO - supporting data file UUID: 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.
+2024-12-04 08:01:14,349 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz.
+2024-12-04 08:01:14,349 - INFO - assuming fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz is an FCIDUMP file.
+2024-12-04 08:01:14,357 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,358 - INFO - instance_data_object_uuid 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1 is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,358 - INFO - supporting data file UUID: e7dafb07-2975-4414-9924-2f8037778aee.
+2024-12-04 08:01:14,358 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk.
+2024-12-04 08:01:14,358 - INFO - assuming p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 08:01:14,358 - INFO - task UUID: 819ff18a-5aad-46df-83ef-bd209e44936b...
+2024-12-04 08:01:14,359 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,359 - INFO - number of orbitals:  76
+2024-12-04 08:01:14,359 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,359 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,359 - INFO - moving on ...
+2024-12-04 08:01:14,359 - INFO - parsing ../problem_instances/problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json
+2024-12-04 08:01:14,359 - INFO - problem_instance UUID: 3301a356-21a9-472b-8021-f02f4d2c9eec
+2024-12-04 08:01:14,359 - INFO - problem_instance short name: li2_0
+2024-12-04 08:01:14,359 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 08:01:14,359 - INFO - task UUID: e7d3b8bd-ff6c-44f6-8a9e-b9b75396cee0...
+2024-12-04 08:01:14,360 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,361 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,361 - INFO - number of supporting files: 2
+2024-12-04 08:01:14,361 - INFO - supporting data file UUID: 243670ee-2d2e-4d90-abc1-16938a04a80b.
+2024-12-04 08:01:14,361 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz.
+2024-12-04 08:01:14,361 - INFO - assuming fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz is an FCIDUMP file.
+2024-12-04 08:01:14,369 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,370 - INFO - instance_data_object_uuid 243670ee-2d2e-4d90-abc1-16938a04a80b is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,370 - INFO - supporting data file UUID: 948cb44e-e229-4be7-ba48-8ee73e042a6a.
+2024-12-04 08:01:14,370 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk.
+2024-12-04 08:01:14,370 - INFO - assuming li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 08:01:14,370 - INFO - task UUID: aaa24a30-ade6-44a6-b6aa-51bf54c31eef...
+2024-12-04 08:01:14,371 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,371 - INFO - number of orbitals:  110
+2024-12-04 08:01:14,371 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,371 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,371 - INFO - moving on ...
+2024-12-04 08:01:14,371 - INFO - task UUID: 410cd417-988a-4f7f-99ad-93dda7eacdcb...
+2024-12-04 08:01:14,372 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,372 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,372 - INFO - number of supporting files: 2
+2024-12-04 08:01:14,372 - INFO - supporting data file UUID: 26d2547c-96a4-400d-9528-9987ae6699b2.
+2024-12-04 08:01:14,372 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVTZ.26d2547c-96a4-400d-9528-9987ae6699b2.gz.
+2024-12-04 08:01:14,372 - INFO - assuming fcidump.li2_cc-pVTZ.26d2547c-96a4-400d-9528-9987ae6699b2.gz is an FCIDUMP file.
+2024-12-04 08:01:14,381 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,381 - INFO - instance_data_object_uuid 26d2547c-96a4-400d-9528-9987ae6699b2 is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,381 - INFO - supporting data file UUID: e51ca409-0d43-4958-b89d-b0a3906c91d5.
+2024-12-04 08:01:14,381 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVTZ.e51ca409-0d43-4958-b89d-b0a3906c91d5.chk.
+2024-12-04 08:01:14,382 - INFO - assuming li2_cc-pVTZ.e51ca409-0d43-4958-b89d-b0a3906c91d5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 08:01:14,382 - INFO - parsing ../problem_instances/problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json
+2024-12-04 08:01:14,382 - INFO - problem_instance UUID: 9bd9cde6-6daa-441a-984e-ae1c1c051e91
+2024-12-04 08:01:14,382 - INFO - problem_instance short name: n2_0
+2024-12-04 08:01:14,382 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 08:01:14,382 - INFO - task UUID: b9c35349-927d-47d5-8e0c-e054bbf4e4e0...
+2024-12-04 08:01:14,383 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,383 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,383 - INFO - number of supporting files: 2
+2024-12-04 08:01:14,383 - INFO - supporting data file UUID: 60c52c22-d27a-4544-8b9c-6022507611f9.
+2024-12-04 08:01:14,383 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz.
+2024-12-04 08:01:14,383 - INFO - assuming fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz is an FCIDUMP file.
+2024-12-04 08:01:14,391 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,392 - INFO - instance_data_object_uuid 60c52c22-d27a-4544-8b9c-6022507611f9 is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,392 - INFO - supporting data file UUID: a107e4ce-0b43-437a-8c59-c2c249d1798d.
+2024-12-04 08:01:14,392 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk.
+2024-12-04 08:01:14,392 - INFO - assuming n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 08:01:14,392 - INFO - task UUID: 9eed79e4-b195-4474-b280-fe9166a7a241...
+2024-12-04 08:01:14,393 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,393 - INFO - number of orbitals:  110
+2024-12-04 08:01:14,393 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,393 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,393 - INFO - moving on ...
+2024-12-04 08:01:14,393 - INFO - task UUID: 666185aa-b65d-4f73-8846-ae9693388d9d...
+2024-12-04 08:01:14,394 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,394 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,394 - INFO - number of supporting files: 2
+2024-12-04 08:01:14,394 - INFO - supporting data file UUID: 48512c28-04a3-4e3b-b6b2-3e4b654c1887.
+2024-12-04 08:01:14,394 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVTZ.48512c28-04a3-4e3b-b6b2-3e4b654c1887.gz.
+2024-12-04 08:01:14,395 - INFO - assuming fcidump.n2_cc-pVTZ.48512c28-04a3-4e3b-b6b2-3e4b654c1887.gz is an FCIDUMP file.
+2024-12-04 08:01:14,403 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,404 - INFO - instance_data_object_uuid 48512c28-04a3-4e3b-b6b2-3e4b654c1887 is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,404 - INFO - supporting data file UUID: 5235f91b-19a0-4122-b54f-99051ccf0480.
+2024-12-04 08:01:14,404 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVTZ.5235f91b-19a0-4122-b54f-99051ccf0480.chk.
+2024-12-04 08:01:14,404 - INFO - assuming n2_cc-pVTZ.5235f91b-19a0-4122-b54f-99051ccf0480.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 08:01:14,404 - INFO - parsing ../problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json
+2024-12-04 08:01:14,404 - INFO - problem_instance UUID: b8fe08a4-82fe-4636-9812-b1e0666f95b5
+2024-12-04 08:01:14,404 - INFO - problem_instance short name: Cr_0
+2024-12-04 08:01:14,404 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 08:01:14,404 - INFO - task UUID: 5d85532e-9116-48a1-9810-7925c9ed9c57...
+2024-12-04 08:01:14,406 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,406 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,406 - INFO - number of supporting files: 2
+2024-12-04 08:01:14,406 - INFO - supporting data file UUID: be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.
+2024-12-04 08:01:14,406 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr0_vdz.be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.gz.
+2024-12-04 08:01:14,406 - INFO - assuming fcidump.Cr0_vdz.be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.gz is an FCIDUMP file.
+2024-12-04 08:01:14,416 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,416 - INFO - instance_data_object_uuid be2e7f6c-ccba-45ce-a42b-bd1d828b2d18 is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,416 - INFO - supporting data file UUID: 40f36526-3534-4688-8bd5-9cb9e1a8a6c8.
+2024-12-04 08:01:14,417 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cr0_vdz.40f36526-3534-4688-8bd5-9cb9e1a8a6c8.chk.
+2024-12-04 08:01:14,417 - INFO - assuming Cr0_vdz.40f36526-3534-4688-8bd5-9cb9e1a8a6c8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 08:01:14,417 - INFO - task UUID: 35b59fd4-e046-4d69-ba52-4b94a7777ac3...
+2024-12-04 08:01:14,418 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,418 - INFO - number of orbitals:  88
+2024-12-04 08:01:14,419 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,419 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,419 - INFO - moving on ...
+2024-12-04 08:01:14,419 - INFO - parsing ../problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-04 08:01:14,419 - INFO - problem_instance UUID: 7437abf0-1394-47ce-9218-d181f1732112
+2024-12-04 08:01:14,419 - INFO - problem_instance short name: ScO_0
+2024-12-04 08:01:14,419 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 08:01:14,419 - INFO - task UUID: 9fa4fc3a-b0b9-4eaa-99ee-0469ae5a511d...
+2024-12-04 08:01:14,420 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,421 - INFO - number of orbitals:  76
+2024-12-04 08:01:14,421 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,421 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,421 - INFO - moving on ...
+2024-12-04 08:01:14,421 - INFO - parsing ../problem_instances/problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json
+2024-12-04 08:01:14,421 - INFO - problem_instance UUID: d712afaf-6ec4-42d9-b5fd-1edee3ec1046
+2024-12-04 08:01:14,421 - INFO - problem_instance short name: O_1
+2024-12-04 08:01:14,421 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 08:01:14,421 - INFO - task UUID: 752966e5-7de7-4506-82ae-6b22cd54b1c1...
+2024-12-04 08:01:14,422 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,423 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,423 - INFO - number of supporting files: 2
+2024-12-04 08:01:14,423 - INFO - supporting data file UUID: 0767fb16-25bd-4f1c-b134-6b536191b36e.
+2024-12-04 08:01:14,423 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz.
+2024-12-04 08:01:14,423 - INFO - assuming fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz is an FCIDUMP file.
+2024-12-04 08:01:14,434 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,434 - INFO - instance_data_object_uuid 0767fb16-25bd-4f1c-b134-6b536191b36e is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,434 - INFO - supporting data file UUID: db942588-339b-4fb6-a293-f853ebb812d7.
+2024-12-04 08:01:14,434 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk.
+2024-12-04 08:01:14,434 - INFO - assuming O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 08:01:14,434 - INFO - task UUID: 64122cc6-e1bb-4c11-8d00-2189d27194f1...
+2024-12-04 08:01:14,436 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,436 - INFO - number of orbitals:  79
+2024-12-04 08:01:14,437 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,437 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,437 - INFO - moving on ...
+2024-12-04 08:01:14,437 - INFO - task UUID: f9bdbb3b-91b6-43f3-93ca-bef1e10d3835...
+2024-12-04 08:01:14,438 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,438 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,439 - INFO - number of supporting files: 2
+2024-12-04 08:01:14,439 - INFO - supporting data file UUID: ee1c9912-bca9-42fa-a90d-421e9a26c785.
+2024-12-04 08:01:14,439 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.gz.
+2024-12-04 08:01:14,439 - INFO - assuming fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.gz is an FCIDUMP file.
+2024-12-04 08:01:14,451 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,451 - INFO - instance_data_object_uuid ee1c9912-bca9-42fa-a90d-421e9a26c785 is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,451 - INFO - supporting data file UUID: b295de3f-c1ac-42ed-baf4-97cc52e0dba2.
+2024-12-04 08:01:14,451 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vtz.b295de3f-c1ac-42ed-baf4-97cc52e0dba2.chk.
+2024-12-04 08:01:14,452 - INFO - assuming O1_vtz.b295de3f-c1ac-42ed-baf4-97cc52e0dba2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 08:01:14,452 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
+2024-12-04 08:01:14,452 - INFO - problem_instance UUID: 7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13
+2024-12-04 08:01:14,452 - INFO - problem_instance short name: planted_solution_0005
+2024-12-04 08:01:14,452 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 08:01:14,452 - INFO - task UUID: a41a284c-7baa-438e-9323-532091c7a78f...
+2024-12-04 08:01:14,454 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,454 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,454 - INFO - number of supporting files: 1
+2024-12-04 08:01:14,454 - INFO - supporting data file UUID: 0ddeaaab-a6ef-436b-8189-290afa6408ea.
+2024-12-04 08:01:14,454 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz.
+2024-12-04 08:01:14,454 - INFO - assuming fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz is an FCIDUMP file.
+2024-12-04 08:01:14,463 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,464 - INFO - instance_data_object_uuid 0ddeaaab-a6ef-436b-8189-290afa6408ea is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,464 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
+2024-12-04 08:01:14,464 - INFO - problem_instance UUID: 3aaf0bb4-b412-4746-922a-c380b4024d00
+2024-12-04 08:01:14,464 - INFO - problem_instance short name: planted_solution_0007
+2024-12-04 08:01:14,464 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 08:01:14,464 - INFO - task UUID: d3c058ec-9b13-4a9a-aba0-d3f19091c47b...
+2024-12-04 08:01:14,465 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,465 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,465 - INFO - number of supporting files: 1
+2024-12-04 08:01:14,465 - INFO - supporting data file UUID: c594d63e-29c7-462a-b385-f70c6d7d8350.
+2024-12-04 08:01:14,465 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz.
+2024-12-04 08:01:14,465 - INFO - assuming fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz is an FCIDUMP file.
+2024-12-04 08:01:14,473 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,473 - INFO - instance_data_object_uuid c594d63e-29c7-462a-b385-f70c6d7d8350 is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,473 - INFO - parsing ../problem_instances/problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
+2024-12-04 08:01:14,474 - INFO - problem_instance UUID: 90d4e4fc-1216-4846-b45f-198c0530e29b
+2024-12-04 08:01:14,474 - INFO - problem_instance short name: mo2_n2
+2024-12-04 08:01:14,474 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 08:01:14,474 - INFO - task UUID: e3a07092-d1e5-4867-a4d7-d0258f9df6db...
+2024-12-04 08:01:14,474 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,474 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,474 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,475 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,476 - INFO - number of orbitals:  69
+2024-12-04 08:01:14,476 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,476 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,476 - INFO - moving on ...
+2024-12-04 08:01:14,476 - INFO - task UUID: 138733f0-08f5-4077-b848-813c8ec53c79...
+2024-12-04 08:01:14,476 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,476 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,476 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,477 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,477 - INFO - number of orbitals:  70
+2024-12-04 08:01:14,477 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,477 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,477 - INFO - moving on ...
+2024-12-04 08:01:14,478 - INFO - task UUID: 79b74ad4-afa8-458f-87a3-a5ec339056c6...
+2024-12-04 08:01:14,478 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,478 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,478 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,479 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,479 - INFO - number of orbitals:  69
+2024-12-04 08:01:14,479 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,479 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,479 - INFO - moving on ...
+2024-12-04 08:01:14,479 - INFO - parsing ../problem_instances/problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json
+2024-12-04 08:01:14,479 - INFO - problem_instance UUID: ea2e13c5-6d80-466e-bd6b-6289e10ed82b
+2024-12-04 08:01:14,479 - INFO - problem_instance short name: h_o_cl_0
+2024-12-04 08:01:14,479 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 08:01:14,479 - INFO - task UUID: bd44e482-057d-42c3-a052-cbd952fa8025...
+2024-12-04 08:01:14,480 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,480 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,480 - INFO - number of supporting files: 2
+2024-12-04 08:01:14,480 - INFO - supporting data file UUID: 95dec49b-7d4e-4889-9e31-97e21db7b329.
+2024-12-04 08:01:14,480 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz.
+2024-12-04 08:01:14,481 - INFO - assuming fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz is an FCIDUMP file.
+2024-12-04 08:01:14,488 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,489 - INFO - instance_data_object_uuid 95dec49b-7d4e-4889-9e31-97e21db7b329 is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,489 - INFO - supporting data file UUID: aa593c42-1dff-4302-b3f6-85eb6945f108.
+2024-12-04 08:01:14,489 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk.
+2024-12-04 08:01:14,489 - INFO - assuming h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 08:01:14,489 - INFO - task UUID: fea4b4a2-64a1-45c3-a760-83aec702bdca...
+2024-12-04 08:01:14,490 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,490 - INFO - number of orbitals:  78
+2024-12-04 08:01:14,490 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,490 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,490 - INFO - moving on ...
+2024-12-04 08:01:14,490 - INFO - parsing ../problem_instances/problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
+2024-12-04 08:01:14,490 - INFO - problem_instance UUID: 664ec8e4-09d5-41cc-6266-ddb26219366f
+2024-12-04 08:01:14,490 - INFO - problem_instance short name: mo_n2
+2024-12-04 08:01:14,490 - INFO - contains 4 associated tasks (Hamiltonians).
+2024-12-04 08:01:14,490 - INFO - task UUID: 00ba4917-d66a-4335-819f-43390dfc9929...
+2024-12-04 08:01:14,490 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,491 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,491 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,491 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,492 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,492 - INFO - number of supporting files: 1
+2024-12-04 08:01:14,492 - INFO - supporting data file UUID: 23aa47ca-9afe-4086-bd97-75de310e033e.
+2024-12-04 08:01:14,492 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz.
+2024-12-04 08:01:14,492 - INFO - assuming fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz is an FCIDUMP file.
+2024-12-04 08:01:14,500 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,501 - INFO - instance_data_object_uuid 23aa47ca-9afe-4086-bd97-75de310e033e is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,501 - INFO - task UUID: b9cc699a-80f8-4280-9731-23dee4d5a6a5...
+2024-12-04 08:01:14,501 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,501 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,501 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,502 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,503 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,503 - INFO - number of supporting files: 1
+2024-12-04 08:01:14,503 - INFO - supporting data file UUID: e10bd99a-435c-41cd-84f1-41bd67890fc7.
+2024-12-04 08:01:14,503 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.gz.
+2024-12-04 08:01:14,503 - INFO - assuming fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.gz is an FCIDUMP file.
+2024-12-04 08:01:14,511 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,511 - INFO - instance_data_object_uuid e10bd99a-435c-41cd-84f1-41bd67890fc7 is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,511 - INFO - task UUID: dfd78a05-437d-4667-88d7-7e2a3384b816...
+2024-12-04 08:01:14,511 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,511 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,511 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,512 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,513 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,513 - INFO - number of supporting files: 1
+2024-12-04 08:01:14,513 - INFO - supporting data file UUID: b71baf3c-d5f0-4f8d-aead-648ba69a058e.
+2024-12-04 08:01:14,513 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.gz.
+2024-12-04 08:01:14,513 - INFO - assuming fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.gz is an FCIDUMP file.
+2024-12-04 08:01:14,524 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,525 - INFO - instance_data_object_uuid b71baf3c-d5f0-4f8d-aead-648ba69a058e is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,525 - INFO - task UUID: 35c1aee4-4ef3-4e18-bc2a-377cf45e8fa1...
+2024-12-04 08:01:14,525 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,525 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,525 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,527 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,527 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,528 - INFO - number of supporting files: 1
+2024-12-04 08:01:14,528 - INFO - supporting data file UUID: 77c12db8-c32e-4f88-8552-9762a0fff763.
+2024-12-04 08:01:14,528 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz.
+2024-12-04 08:01:14,528 - INFO - assuming fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz is an FCIDUMP file.
+2024-12-04 08:01:14,537 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,537 - INFO - instance_data_object_uuid 77c12db8-c32e-4f88-8552-9762a0fff763 is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,538 - INFO - parsing ../problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json
+2024-12-04 08:01:14,538 - INFO - problem_instance UUID: edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76
+2024-12-04 08:01:14,538 - INFO - problem_instance short name: na2_0
+2024-12-04 08:01:14,538 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 08:01:14,538 - INFO - task UUID: 4fb7e994-8e7a-4acd-86d4-bb52db824cfc...
+2024-12-04 08:01:14,539 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,539 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,539 - INFO - number of supporting files: 2
+2024-12-04 08:01:14,539 - INFO - supporting data file UUID: 4ceb8edc-937e-4cb6-9e42-51b6760b2557.
+2024-12-04 08:01:14,539 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz.
+2024-12-04 08:01:14,539 - INFO - assuming fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz is an FCIDUMP file.
+2024-12-04 08:01:14,547 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,548 - INFO - instance_data_object_uuid 4ceb8edc-937e-4cb6-9e42-51b6760b2557 is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,548 - INFO - supporting data file UUID: 2014a3d7-1779-4d85-810f-ab908557987f.
+2024-12-04 08:01:14,548 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk.
+2024-12-04 08:01:14,548 - INFO - assuming na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 08:01:14,548 - INFO - task UUID: f96de7fe-5c88-4083-8c48-72bc094cccfd...
+2024-12-04 08:01:14,549 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,549 - INFO - number of orbitals:  118
+2024-12-04 08:01:14,549 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,549 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,549 - INFO - moving on ...
+2024-12-04 08:01:14,549 - INFO - task UUID: 620e9ff4-07bf-4767-9237-d39aa659b8e5...
+2024-12-04 08:01:14,550 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,550 - INFO - number of orbitals:  68
+2024-12-04 08:01:14,550 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,550 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,550 - INFO - moving on ...
+2024-12-04 08:01:14,550 - INFO - parsing ../problem_instances/problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json
+2024-12-04 08:01:14,551 - INFO - problem_instance UUID: bcc86483-2a7e-4271-b6fc-238ef5e682f6
+2024-12-04 08:01:14,551 - INFO - problem_instance short name: VO_0
+2024-12-04 08:01:14,551 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 08:01:14,551 - INFO - task UUID: 63c089b2-1940-4301-89d6-93ecc98c07f1...
+2024-12-04 08:01:14,552 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,552 - INFO - number of orbitals:  76
+2024-12-04 08:01:14,552 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,552 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,552 - INFO - moving on ...
+2024-12-04 08:01:14,552 - INFO - parsing ../problem_instances/problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json
+2024-12-04 08:01:14,552 - INFO - problem_instance UUID: a14a1e28-71c5-4e23-bf6e-dd9662a6df58
+2024-12-04 08:01:14,552 - INFO - problem_instance short name: V_0
+2024-12-04 08:01:14,552 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 08:01:14,552 - INFO - task UUID: 0f0c8766-4bf5-4c1e-991a-9dafe9bc8f27...
+2024-12-04 08:01:14,554 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,554 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,554 - INFO - number of supporting files: 2
+2024-12-04 08:01:14,554 - INFO - supporting data file UUID: 950e31e2-142f-480b-b0d1-174381bdb64a.
+2024-12-04 08:01:14,554 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V0_vdz.950e31e2-142f-480b-b0d1-174381bdb64a.gz.
+2024-12-04 08:01:14,554 - INFO - assuming fcidump.V0_vdz.950e31e2-142f-480b-b0d1-174381bdb64a.gz is an FCIDUMP file.
+2024-12-04 08:01:14,562 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,563 - INFO - instance_data_object_uuid 950e31e2-142f-480b-b0d1-174381bdb64a is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,563 - INFO - supporting data file UUID: 5b236de2-1bb4-442b-8519-0af6e44d857d.
+2024-12-04 08:01:14,563 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/V0_vdz.5b236de2-1bb4-442b-8519-0af6e44d857d.chk.
+2024-12-04 08:01:14,563 - INFO - assuming V0_vdz.5b236de2-1bb4-442b-8519-0af6e44d857d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 08:01:14,563 - INFO - task UUID: 338f4b6e-775c-413b-a508-9132659ebbc3...
+2024-12-04 08:01:14,564 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,564 - INFO - number of orbitals:  88
+2024-12-04 08:01:14,564 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,564 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,564 - INFO - moving on ...
+2024-12-04 08:01:14,564 - INFO - parsing ../problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json
+2024-12-04 08:01:14,564 - INFO - problem_instance UUID: 674b572a-3d6d-4418-8cc2-4755d90367ee
+2024-12-04 08:01:14,564 - INFO - problem_instance short name: h3_c_s_h_0
+2024-12-04 08:01:14,564 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 08:01:14,564 - INFO - task UUID: ff159145-fd97-486b-bf16-fc766b362ea3...
+2024-12-04 08:01:14,565 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,565 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,565 - INFO - number of supporting files: 2
+2024-12-04 08:01:14,565 - INFO - supporting data file UUID: 65a71ea2-097e-472c-b96a-13ddf6a0962c.
+2024-12-04 08:01:14,565 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h3_c_s_h_cc-pVDZ.65a71ea2-097e-472c-b96a-13ddf6a0962c.gz.
+2024-12-04 08:01:14,566 - INFO - assuming fcidump.h3_c_s_h_cc-pVDZ.65a71ea2-097e-472c-b96a-13ddf6a0962c.gz is an FCIDUMP file.
+2024-12-04 08:01:14,574 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,574 - INFO - instance_data_object_uuid 65a71ea2-097e-472c-b96a-13ddf6a0962c is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,574 - INFO - supporting data file UUID: 2286fa4e-2324-4f1f-990e-6b397286e4d2.
+2024-12-04 08:01:14,574 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h3_c_s_h_cc-pVDZ.2286fa4e-2324-4f1f-990e-6b397286e4d2.chk.
+2024-12-04 08:01:14,574 - INFO - assuming h3_c_s_h_cc-pVDZ.2286fa4e-2324-4f1f-990e-6b397286e4d2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 08:01:14,574 - INFO - parsing ../problem_instances/problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json
+2024-12-04 08:01:14,574 - INFO - problem_instance UUID: 6d355019-13aa-41fc-a530-31d5f968ba22
+2024-12-04 08:01:14,574 - INFO - problem_instance short name: li_h_0
+2024-12-04 08:01:14,574 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 08:01:14,574 - INFO - task UUID: 92917287-d937-410c-bb70-c1f34224fab7...
+2024-12-04 08:01:14,575 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,575 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,575 - INFO - number of supporting files: 2
+2024-12-04 08:01:14,575 - INFO - supporting data file UUID: 9c6f0876-5690-4391-a98c-0347d111257e.
+2024-12-04 08:01:14,575 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz.
+2024-12-04 08:01:14,575 - INFO - assuming fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz is an FCIDUMP file.
+2024-12-04 08:01:14,583 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,584 - INFO - instance_data_object_uuid 9c6f0876-5690-4391-a98c-0347d111257e is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,584 - INFO - supporting data file UUID: 0be93350-ebd5-4fd0-bbbe-029a7cc7681b.
+2024-12-04 08:01:14,584 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk.
+2024-12-04 08:01:14,584 - INFO - assuming li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 08:01:14,584 - INFO - task UUID: 13b4bdcc-1cef-419a-92b1-156febff71d4...
+2024-12-04 08:01:14,585 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,585 - INFO - number of orbitals:  85
+2024-12-04 08:01:14,585 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,585 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,585 - INFO - moving on ...
+2024-12-04 08:01:14,585 - INFO - task UUID: d15db194-aa2d-4de9-8f86-fcffeb82f38b...
+2024-12-04 08:01:14,586 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,586 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,586 - INFO - number of supporting files: 2
+2024-12-04 08:01:14,587 - INFO - supporting data file UUID: 02d12f52-ff42-4adf-99b9-acada93cb96b.
+2024-12-04 08:01:14,587 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.gz.
+2024-12-04 08:01:14,587 - INFO - assuming fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.gz is an FCIDUMP file.
+2024-12-04 08:01:14,595 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,595 - INFO - instance_data_object_uuid 02d12f52-ff42-4adf-99b9-acada93cb96b is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,595 - INFO - supporting data file UUID: 17337d1b-d2a5-4121-bf4a-d7236edd5c05.
+2024-12-04 08:01:14,595 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVTZ.17337d1b-d2a5-4121-bf4a-d7236edd5c05.chk.
+2024-12-04 08:01:14,595 - INFO - assuming li_h_cc-pVTZ.17337d1b-d2a5-4121-bf4a-d7236edd5c05.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 08:01:14,595 - INFO - parsing ../problem_instances/problem_instance.ozone.9560107e-f1ad-4480-aa51-ef03edda6e19.json
+2024-12-04 08:01:14,596 - INFO - problem_instance UUID: 9560107e-f1ad-4480-aa51-ef03edda6e19
+2024-12-04 08:01:14,596 - INFO - problem_instance short name: ozone
+2024-12-04 08:01:14,596 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-04 08:01:14,596 - INFO - task UUID: 881f5275-83eb-470c-80fe-eebb7ced30e9...
+2024-12-04 08:01:14,596 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,596 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,596 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,597 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,597 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,598 - INFO - number of supporting files: 1
+2024-12-04 08:01:14,598 - INFO - supporting data file UUID: b0c72570-cf06-4ecc-ae64-52a65720c849.
+2024-12-04 08:01:14,598 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_cc-pvdz.b0c72570-cf06-4ecc-ae64-52a65720c849.gz.
+2024-12-04 08:01:14,598 - INFO - assuming FCIDUMP_g_ring_b_cc-pvdz.b0c72570-cf06-4ecc-ae64-52a65720c849.gz is an FCIDUMP file.
+2024-12-04 08:01:14,606 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,606 - INFO - instance_data_object_uuid b0c72570-cf06-4ecc-ae64-52a65720c849 is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,606 - INFO - task UUID: e0de65ed-e45e-46e0-a57b-c6ad4efbdafe...
+2024-12-04 08:01:14,606 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,606 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,606 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,607 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,608 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,608 - INFO - number of supporting files: 1
+2024-12-04 08:01:14,608 - INFO - supporting data file UUID: 598f7475-c056-4a46-8d20-5159c73e5d02.
+2024-12-04 08:01:14,608 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz.
+2024-12-04 08:01:14,608 - INFO - assuming FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz is an FCIDUMP file.
+2024-12-04 08:01:14,616 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,616 - INFO - instance_data_object_uuid 598f7475-c056-4a46-8d20-5159c73e5d02 is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,616 - INFO - task UUID: 6918e02b-1e04-40bf-a800-1c9ed100d261...
+2024-12-04 08:01:14,616 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,617 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,617 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,618 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,618 - INFO - number of orbitals:  90
+2024-12-04 08:01:14,618 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,618 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,618 - INFO - moving on ...
+2024-12-04 08:01:14,618 - INFO - task UUID: a2ad41b8-37bb-44e1-be3e-df1052952e9c...
+2024-12-04 08:01:14,618 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,618 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,618 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,619 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,620 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,620 - INFO - number of supporting files: 1
+2024-12-04 08:01:14,620 - INFO - supporting data file UUID: 1a42101c-3c00-4105-8ed3-9275bf0d18db.
+2024-12-04 08:01:14,620 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_cc-pvdz.1a42101c-3c00-4105-8ed3-9275bf0d18db.gz.
+2024-12-04 08:01:14,620 - INFO - assuming FCIDUMP_g_bent_b_cc-pvdz.1a42101c-3c00-4105-8ed3-9275bf0d18db.gz is an FCIDUMP file.
+2024-12-04 08:01:14,628 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,629 - INFO - instance_data_object_uuid 1a42101c-3c00-4105-8ed3-9275bf0d18db is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,629 - INFO - task UUID: b4968ccd-6711-4173-8f80-f16094b3e0cd...
+2024-12-04 08:01:14,629 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,629 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,629 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,630 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,631 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,631 - INFO - number of supporting files: 1
+2024-12-04 08:01:14,631 - INFO - supporting data file UUID: 93698b08-3188-4961-b551-50ac2c1e62b3.
+2024-12-04 08:01:14,631 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz.
+2024-12-04 08:01:14,631 - INFO - assuming FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz is an FCIDUMP file.
+2024-12-04 08:01:14,639 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,639 - INFO - instance_data_object_uuid 93698b08-3188-4961-b551-50ac2c1e62b3 is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,639 - INFO - task UUID: ee2925f1-a302-4c21-b33c-5cb30b10270f...
+2024-12-04 08:01:14,640 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,640 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,640 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,641 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,641 - INFO - number of orbitals:  90
+2024-12-04 08:01:14,641 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,641 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,641 - INFO - moving on ...
+2024-12-04 08:01:14,642 - INFO - parsing ../problem_instances/problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
+2024-12-04 08:01:14,642 - INFO - problem_instance UUID: 8a3787cc-d3d0-42a8-d9a9-7de2aed45208
+2024-12-04 08:01:14,642 - INFO - problem_instance short name: mo_n2_pincer
+2024-12-04 08:01:14,642 - INFO - contains 16 associated tasks (Hamiltonians).
+2024-12-04 08:01:14,642 - INFO - task UUID: aaae8d93-cb88-41ee-8f11-c70cc9b0d7fb...
+2024-12-04 08:01:14,642 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,642 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,642 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,643 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,644 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,644 - INFO - number of supporting files: 1
+2024-12-04 08:01:14,644 - INFO - supporting data file UUID: 4476d0ff-9618-4774-9619-e3f223249cea.
+2024-12-04 08:01:14,644 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.16_ts_1over4a_noncan_0.2_new.4476d0ff-9618-4774-9619-e3f223249cea.gz.
+2024-12-04 08:01:14,644 - INFO - assuming fcidump.16_ts_1over4a_noncan_0.2_new.4476d0ff-9618-4774-9619-e3f223249cea.gz is an FCIDUMP file.
+2024-12-04 08:01:14,653 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,653 - INFO - instance_data_object_uuid 4476d0ff-9618-4774-9619-e3f223249cea is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,653 - INFO - task UUID: 5547bb48-fac6-4426-91ad-c4853ce421aa...
+2024-12-04 08:01:14,653 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,653 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,653 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,654 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,655 - INFO - number of orbitals:  70
+2024-12-04 08:01:14,655 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,655 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,655 - INFO - moving on ...
+2024-12-04 08:01:14,655 - INFO - task UUID: db75bf65-181b-40c2-b978-26453437c2b0...
+2024-12-04 08:01:14,655 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,655 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,655 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,656 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,657 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,657 - INFO - number of supporting files: 1
+2024-12-04 08:01:14,657 - INFO - supporting data file UUID: f6516937-6182-4dae-a39c-f94c0d72bf70.
+2024-12-04 08:01:14,657 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.18_I_noncan_0.2_new.f6516937-6182-4dae-a39c-f94c0d72bf70.gz.
+2024-12-04 08:01:14,657 - INFO - assuming fcidump.18_I_noncan_0.2_new.f6516937-6182-4dae-a39c-f94c0d72bf70.gz is an FCIDUMP file.
+2024-12-04 08:01:14,665 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,665 - INFO - instance_data_object_uuid f6516937-6182-4dae-a39c-f94c0d72bf70 is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,666 - INFO - task UUID: ab482d50-9a85-48d9-aa17-83dcbb38614b...
+2024-12-04 08:01:14,666 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,666 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,666 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,667 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,667 - INFO - number of orbitals:  69
+2024-12-04 08:01:14,667 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,667 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,668 - INFO - moving on ...
+2024-12-04 08:01:14,668 - INFO - task UUID: b628f4be-582f-4f23-96eb-c8b9e0005e4a...
+2024-12-04 08:01:14,668 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,668 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,668 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,669 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,669 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,669 - INFO - number of supporting files: 1
+2024-12-04 08:01:14,669 - INFO - supporting data file UUID: 3527a125-6e74-4df9-a9ac-ebba7d8b84ff.
+2024-12-04 08:01:14,669 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz.
+2024-12-04 08:01:14,669 - INFO - assuming fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz is an FCIDUMP file.
+2024-12-04 08:01:14,678 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,678 - INFO - instance_data_object_uuid 3527a125-6e74-4df9-a9ac-ebba7d8b84ff is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,678 - INFO - task UUID: c436c481-00d1-49ec-8d0e-0a5e83a8df19...
+2024-12-04 08:01:14,678 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,678 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,678 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,679 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,680 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,680 - INFO - number of supporting files: 1
+2024-12-04 08:01:14,680 - INFO - supporting data file UUID: 7fc6d81a-8e1c-436f-ade2-93aed1dfee42.
+2024-12-04 08:01:14,680 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz.
+2024-12-04 08:01:14,680 - INFO - assuming fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz is an FCIDUMP file.
+2024-12-04 08:01:14,688 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,689 - INFO - instance_data_object_uuid 7fc6d81a-8e1c-436f-ade2-93aed1dfee42 is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,689 - INFO - task UUID: 349e9cbe-d675-411f-b6b8-be846c27902c...
+2024-12-04 08:01:14,689 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,689 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,689 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,690 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,690 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,690 - INFO - number of supporting files: 1
+2024-12-04 08:01:14,690 - INFO - supporting data file UUID: 2e1dab84-5b1a-4521-8d36-78117ab88bbd.
+2024-12-04 08:01:14,690 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.22_pc-_noncan_0.2_new.2e1dab84-5b1a-4521-8d36-78117ab88bbd.gz.
+2024-12-04 08:01:14,691 - INFO - assuming fcidump.22_pc-_noncan_0.2_new.2e1dab84-5b1a-4521-8d36-78117ab88bbd.gz is an FCIDUMP file.
+2024-12-04 08:01:14,699 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,699 - INFO - instance_data_object_uuid 2e1dab84-5b1a-4521-8d36-78117ab88bbd is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,699 - INFO - task UUID: 3eccbccf-e84a-44b9-b775-cef772cd84f0...
+2024-12-04 08:01:14,699 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,700 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,700 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,701 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,701 - INFO - number of orbitals:  69
+2024-12-04 08:01:14,701 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,701 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,701 - INFO - moving on ...
+2024-12-04 08:01:14,701 - INFO - task UUID: 4c240146-6b8b-4fa5-88e4-41cbd39c8ac3...
+2024-12-04 08:01:14,701 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,702 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,702 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,703 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,703 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,703 - INFO - number of supporting files: 1
+2024-12-04 08:01:14,703 - INFO - supporting data file UUID: b96f67e6-fafe-4ccd-ac6f-67afb52f3835.
+2024-12-04 08:01:14,703 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz.
+2024-12-04 08:01:14,703 - INFO - assuming fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz is an FCIDUMP file.
+2024-12-04 08:01:14,711 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,712 - INFO - instance_data_object_uuid b96f67e6-fafe-4ccd-ac6f-67afb52f3835 is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,712 - INFO - task UUID: c582e543-075c-4fa1-b189-5e7455286d82...
+2024-12-04 08:01:14,712 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,712 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,712 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,713 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,713 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,714 - INFO - number of supporting files: 1
+2024-12-04 08:01:14,714 - INFO - supporting data file UUID: 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.
+2024-12-04 08:01:14,714 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz.
+2024-12-04 08:01:14,714 - INFO - assuming fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz is an FCIDUMP file.
+2024-12-04 08:01:14,722 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,722 - INFO - instance_data_object_uuid 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4 is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,722 - INFO - task UUID: 3fa3940d-8a68-44ae-9223-7346404651e6...
+2024-12-04 08:01:14,722 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,722 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,722 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,723 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,724 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,724 - INFO - number of supporting files: 1
+2024-12-04 08:01:14,724 - INFO - supporting data file UUID: bed1771c-394c-44e6-93e3-ca41732326d2.
+2024-12-04 08:01:14,724 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz.
+2024-12-04 08:01:14,724 - INFO - assuming fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz is an FCIDUMP file.
+2024-12-04 08:01:14,732 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,733 - INFO - instance_data_object_uuid bed1771c-394c-44e6-93e3-ca41732326d2 is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,733 - INFO - task UUID: eadd62e9-ee3d-4193-94de-7735a529edce...
+2024-12-04 08:01:14,733 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,733 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,733 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,734 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,735 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,735 - INFO - number of supporting files: 1
+2024-12-04 08:01:14,735 - INFO - supporting data file UUID: 98016425-092d-41a4-b397-9b4b237c582a.
+2024-12-04 08:01:14,735 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz.
+2024-12-04 08:01:14,735 - INFO - assuming fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz is an FCIDUMP file.
+2024-12-04 08:01:14,743 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,743 - INFO - instance_data_object_uuid 98016425-092d-41a4-b397-9b4b237c582a is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,743 - INFO - task UUID: b900c4a3-fe87-4df7-96b7-2767ccdc1d56...
+2024-12-04 08:01:14,743 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,743 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,743 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,744 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,745 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,745 - INFO - number of supporting files: 1
+2024-12-04 08:01:14,745 - INFO - supporting data file UUID: e03635b0-a537-4a58-9f3e-c7114715e47d.
+2024-12-04 08:01:14,745 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz.
+2024-12-04 08:01:14,745 - INFO - assuming fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz is an FCIDUMP file.
+2024-12-04 08:01:14,753 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,754 - INFO - instance_data_object_uuid e03635b0-a537-4a58-9f3e-c7114715e47d is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,754 - INFO - task UUID: 7fc4c1d7-3469-40a3-9cd8-4354b6acf01d...
+2024-12-04 08:01:14,754 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,754 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,754 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,755 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,756 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,756 - INFO - number of supporting files: 1
+2024-12-04 08:01:14,756 - INFO - supporting data file UUID: f7797f63-30ab-40e0-8ca6-042c9aa932b4.
+2024-12-04 08:01:14,756 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz.
+2024-12-04 08:01:14,756 - INFO - assuming fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz is an FCIDUMP file.
+2024-12-04 08:01:14,764 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,764 - INFO - instance_data_object_uuid f7797f63-30ab-40e0-8ca6-042c9aa932b4 is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,764 - INFO - task UUID: 09b81c3d-aee1-4bc3-98ce-a72da477b108...
+2024-12-04 08:01:14,764 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,764 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,764 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,765 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,766 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,766 - INFO - number of supporting files: 1
+2024-12-04 08:01:14,766 - INFO - supporting data file UUID: e701d53e-63fe-47f1-b727-39457c9207e6.
+2024-12-04 08:01:14,766 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz.
+2024-12-04 08:01:14,766 - INFO - assuming fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz is an FCIDUMP file.
+2024-12-04 08:01:14,774 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,775 - INFO - instance_data_object_uuid e701d53e-63fe-47f1-b727-39457c9207e6 is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,775 - INFO - task UUID: 87d59f7c-e397-42dc-aa6e-00200d8697aa...
+2024-12-04 08:01:14,775 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,775 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,775 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,776 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,777 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,777 - INFO - number of supporting files: 1
+2024-12-04 08:01:14,777 - INFO - supporting data file UUID: 21abd0b3-b2cb-4a8a-812e-a8706542f429.
+2024-12-04 08:01:14,777 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz.
+2024-12-04 08:01:14,777 - INFO - assuming fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz is an FCIDUMP file.
+2024-12-04 08:01:14,785 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,785 - INFO - instance_data_object_uuid 21abd0b3-b2cb-4a8a-812e-a8706542f429 is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,785 - INFO - parsing ../problem_instances/problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json
+2024-12-04 08:01:14,785 - INFO - problem_instance UUID: 1448d27d-bfa9-470f-a6c8-864a295b66f4
+2024-12-04 08:01:14,785 - INFO - problem_instance short name: Cu_0
+2024-12-04 08:01:14,785 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 08:01:14,785 - INFO - task UUID: 7f0518e8-e2c8-4912-8268-4de4cd504084...
+2024-12-04 08:01:14,786 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,787 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,787 - INFO - number of supporting files: 2
+2024-12-04 08:01:14,787 - INFO - supporting data file UUID: 48434e2f-f09e-474e-b98c-af180386a258.
+2024-12-04 08:01:14,787 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu0_vdz.48434e2f-f09e-474e-b98c-af180386a258.gz.
+2024-12-04 08:01:14,787 - INFO - assuming fcidump.Cu0_vdz.48434e2f-f09e-474e-b98c-af180386a258.gz is an FCIDUMP file.
+2024-12-04 08:01:14,795 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,795 - INFO - instance_data_object_uuid 48434e2f-f09e-474e-b98c-af180386a258 is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,795 - INFO - supporting data file UUID: 08885387-3319-4489-9487-56a333abf06b.
+2024-12-04 08:01:14,795 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cu0_vdz.08885387-3319-4489-9487-56a333abf06b.chk.
+2024-12-04 08:01:14,795 - INFO - assuming Cu0_vdz.08885387-3319-4489-9487-56a333abf06b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 08:01:14,795 - INFO - task UUID: 0f5171c4-cf55-4a82-99a2-c72edebce9c9...
+2024-12-04 08:01:14,796 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,796 - INFO - number of orbitals:  88
+2024-12-04 08:01:14,796 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,796 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,797 - INFO - moving on ...
+2024-12-04 08:01:14,797 - INFO - parsing ../problem_instances/problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json
+2024-12-04 08:01:14,797 - INFO - problem_instance UUID: 2140edd4-8eb3-4270-b753-278334998e3d
+2024-12-04 08:01:14,797 - INFO - problem_instance short name: CrO_0
+2024-12-04 08:01:14,797 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 08:01:14,797 - INFO - task UUID: e0101b06-dfd6-4caa-8580-a9815b225204...
+2024-12-04 08:01:14,798 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,798 - INFO - number of orbitals:  76
+2024-12-04 08:01:14,798 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,798 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,798 - INFO - moving on ...
+2024-12-04 08:01:14,798 - INFO - parsing ../problem_instances/problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json
+2024-12-04 08:01:14,798 - INFO - problem_instance UUID: d5c7ab73-dfc1-499e-9027-601476004107
+2024-12-04 08:01:14,798 - INFO - problem_instance short name: Cu_1
+2024-12-04 08:01:14,798 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 08:01:14,798 - INFO - task UUID: 5f5fee92-5821-4d38-a54a-d204660f205f...
+2024-12-04 08:01:14,799 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,799 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,799 - INFO - number of supporting files: 2
+2024-12-04 08:01:14,800 - INFO - supporting data file UUID: 6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.
+2024-12-04 08:01:14,800 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu1_vdz.6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.gz.
+2024-12-04 08:01:14,800 - INFO - assuming fcidump.Cu1_vdz.6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.gz is an FCIDUMP file.
+2024-12-04 08:01:14,808 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,808 - INFO - instance_data_object_uuid 6facf2d4-6cb3-49b6-8b66-3bd21c1461ec is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,808 - INFO - supporting data file UUID: 36737c9f-2f69-4963-91a1-daf7a2a3fcfd.
+2024-12-04 08:01:14,808 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cu1_vdz.36737c9f-2f69-4963-91a1-daf7a2a3fcfd.chk.
+2024-12-04 08:01:14,808 - INFO - assuming Cu1_vdz.36737c9f-2f69-4963-91a1-daf7a2a3fcfd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 08:01:14,808 - INFO - task UUID: 1c7f5399-8982-4daf-81a5-7cef4e4588cc...
+2024-12-04 08:01:14,809 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,809 - INFO - number of orbitals:  88
+2024-12-04 08:01:14,809 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,809 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,809 - INFO - moving on ...
+2024-12-04 08:01:14,809 - INFO - parsing ../problem_instances/problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json
+2024-12-04 08:01:14,809 - INFO - problem_instance UUID: 0ca102a7-dad4-4d42-8c73-9acfa45378d7
+2024-12-04 08:01:14,809 - INFO - problem_instance short name: c2_h2_0
+2024-12-04 08:01:14,809 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 08:01:14,809 - INFO - task UUID: 2761e36e-f001-42af-8086-f507b5643ec8...
+2024-12-04 08:01:14,810 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,811 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,811 - INFO - number of supporting files: 2
+2024-12-04 08:01:14,811 - INFO - supporting data file UUID: 5b507b3d-b6fc-4e13-9586-06113819d99f.
+2024-12-04 08:01:14,811 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz.
+2024-12-04 08:01:14,811 - INFO - assuming fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz is an FCIDUMP file.
+2024-12-04 08:01:14,819 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,819 - INFO - instance_data_object_uuid 5b507b3d-b6fc-4e13-9586-06113819d99f is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,819 - INFO - supporting data file UUID: 7d37092e-ec2a-4cc0-b18a-211e358f2a3d.
+2024-12-04 08:01:14,819 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk.
+2024-12-04 08:01:14,819 - INFO - assuming c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 08:01:14,819 - INFO - task UUID: b1352b0c-aa96-4f58-a0e2-356d3c43c8a1...
+2024-12-04 08:01:14,820 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,820 - INFO - number of orbitals:  88
+2024-12-04 08:01:14,821 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,821 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,821 - INFO - moving on ...
+2024-12-04 08:01:14,821 - INFO - parsing ../problem_instances/problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json
+2024-12-04 08:01:14,821 - INFO - problem_instance UUID: e48e7467-1fcd-478b-a599-f4ce881c57b9
+2024-12-04 08:01:14,821 - INFO - problem_instance short name: li_f_0
+2024-12-04 08:01:14,821 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 08:01:14,821 - INFO - task UUID: 80043b93-039c-4d5a-abcb-84b8f25f7abb...
+2024-12-04 08:01:14,822 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,822 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,822 - INFO - number of supporting files: 2
+2024-12-04 08:01:14,822 - INFO - supporting data file UUID: 19cf5a4d-e90f-4ab1-a062-b20089724a63.
+2024-12-04 08:01:14,822 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz.
+2024-12-04 08:01:14,822 - INFO - assuming fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz is an FCIDUMP file.
+2024-12-04 08:01:14,830 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,831 - INFO - instance_data_object_uuid 19cf5a4d-e90f-4ab1-a062-b20089724a63 is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,831 - INFO - supporting data file UUID: e04452b6-2617-4dd7-a493-1d3e5e02639a.
+2024-12-04 08:01:14,831 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk.
+2024-12-04 08:01:14,831 - INFO - assuming li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 08:01:14,831 - INFO - task UUID: 0485949f-722c-49ee-a748-eec54801f021...
+2024-12-04 08:01:14,832 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,832 - INFO - number of orbitals:  110
+2024-12-04 08:01:14,832 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,832 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,832 - INFO - moving on ...
+2024-12-04 08:01:14,832 - INFO - task UUID: b80345ff-5df9-4fb3-86ab-0a25188b296d...
+2024-12-04 08:01:14,833 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,833 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,833 - INFO - number of supporting files: 2
+2024-12-04 08:01:14,833 - INFO - supporting data file UUID: c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.
+2024-12-04 08:01:14,833 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVTZ.c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.gz.
+2024-12-04 08:01:14,833 - INFO - assuming fcidump.li_f_cc-pVTZ.c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.gz is an FCIDUMP file.
+2024-12-04 08:01:14,842 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,842 - INFO - instance_data_object_uuid c0df5db1-1bc0-40f5-9cff-6aa2867aba7c is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,842 - INFO - supporting data file UUID: b2aa1a42-9ae2-4fb8-b947-725b7cfe1124.
+2024-12-04 08:01:14,842 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVTZ.b2aa1a42-9ae2-4fb8-b947-725b7cfe1124.chk.
+2024-12-04 08:01:14,842 - INFO - assuming li_f_cc-pVTZ.b2aa1a42-9ae2-4fb8-b947-725b7cfe1124.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 08:01:14,842 - INFO - parsing ../problem_instances/problem_instance.cr_dimer.8ed1a800-a4c6-4bff-a6de-cb220554c42f.json
+2024-12-04 08:01:14,842 - INFO - problem_instance UUID: 8ed1a800-a4c6-4bff-a6de-cb220554c42f
+2024-12-04 08:01:14,842 - INFO - problem_instance short name: cr_dimer
+2024-12-04 08:01:14,842 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-04 08:01:14,843 - INFO - task UUID: 9030e9c9-0323-413c-a98e-aba16b180ba7...
+2024-12-04 08:01:14,843 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,843 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,843 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,844 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,844 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,844 - INFO - number of supporting files: 1
+2024-12-04 08:01:14,844 - INFO - supporting data file UUID: 3092dd74-660d-4c7a-9d43-16d1436e084b.
+2024-12-04 08:01:14,844 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz.
+2024-12-04 08:01:14,844 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz is an FCIDUMP file.
+2024-12-04 08:01:14,852 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,853 - INFO - instance_data_object_uuid 3092dd74-660d-4c7a-9d43-16d1436e084b is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,853 - INFO - task UUID: c7c653b0-4440-4a36-a66b-8b81a9a351c7...
+2024-12-04 08:01:14,853 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,853 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,853 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,854 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,854 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,854 - INFO - number of supporting files: 1
+2024-12-04 08:01:14,854 - INFO - supporting data file UUID: 96843098-e69d-4d1f-8a88-5b24826f7390.
+2024-12-04 08:01:14,855 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz.
+2024-12-04 08:01:14,855 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz is an FCIDUMP file.
+2024-12-04 08:01:14,863 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,863 - INFO - instance_data_object_uuid 96843098-e69d-4d1f-8a88-5b24826f7390 is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,863 - INFO - task UUID: 82f35801-6276-4090-a9aa-b821d94708d4...
+2024-12-04 08:01:14,864 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,864 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,864 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,865 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,865 - INFO - number of orbitals:  68
+2024-12-04 08:01:14,865 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,866 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,866 - INFO - moving on ...
+2024-12-04 08:01:14,866 - INFO - task UUID: 362386c9-f0c2-483e-a64d-52208ab9bbc1...
+2024-12-04 08:01:14,866 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,866 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,866 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,867 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,867 - INFO - number of orbitals:  76
+2024-12-04 08:01:14,867 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,867 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,868 - INFO - moving on ...
+2024-12-04 08:01:14,868 - INFO - task UUID: 61ad4cfe-b057-4dd8-bd06-ed56347745c1...
+2024-12-04 08:01:14,868 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,868 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,868 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,869 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,869 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,869 - INFO - number of supporting files: 1
+2024-12-04 08:01:14,869 - INFO - supporting data file UUID: cdf017c4-7c30-4274-9567-f5e55a6ba857.
+2024-12-04 08:01:14,869 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz.
+2024-12-04 08:01:14,869 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz is an FCIDUMP file.
+2024-12-04 08:01:14,878 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,878 - INFO - instance_data_object_uuid cdf017c4-7c30-4274-9567-f5e55a6ba857 is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,878 - INFO - task UUID: fc25a232-d249-4e1c-a9ec-360cab33f779...
+2024-12-04 08:01:14,878 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,878 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,878 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,879 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,880 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,880 - INFO - number of supporting files: 1
+2024-12-04 08:01:14,880 - INFO - supporting data file UUID: d9341cde-90e8-4d1e-beb2-4e40246d31ce.
+2024-12-04 08:01:14,880 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz.
+2024-12-04 08:01:14,880 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz is an FCIDUMP file.
+2024-12-04 08:01:14,888 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,888 - INFO - instance_data_object_uuid d9341cde-90e8-4d1e-beb2-4e40246d31ce is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,888 - INFO - task UUID: b99ec02f-b46a-43fe-8a87-1b3286e072d8...
+2024-12-04 08:01:14,888 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,889 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,889 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,889 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,890 - INFO - number of orbitals:  68
+2024-12-04 08:01:14,890 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,890 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,890 - INFO - moving on ...
+2024-12-04 08:01:14,890 - INFO - task UUID: 8874bf11-f594-41df-b8a0-d2a7441904a1...
+2024-12-04 08:01:14,890 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,890 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,890 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,891 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,892 - INFO - number of orbitals:  76
+2024-12-04 08:01:14,892 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,892 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,892 - INFO - moving on ...
+2024-12-04 08:01:14,892 - INFO - task UUID: 202e6184-1e7d-4c02-a82a-f588b6abf809...
+2024-12-04 08:01:14,892 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,892 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,892 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,893 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,894 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,894 - INFO - number of supporting files: 1
+2024-12-04 08:01:14,894 - INFO - supporting data file UUID: 67acc90d-1a9e-49a7-98a1-8ca643dca272.
+2024-12-04 08:01:14,894 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz.
+2024-12-04 08:01:14,894 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz is an FCIDUMP file.
+2024-12-04 08:01:14,902 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,902 - INFO - instance_data_object_uuid 67acc90d-1a9e-49a7-98a1-8ca643dca272 is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,902 - INFO - task UUID: 7c8f0a36-cda5-4b33-bb46-4e58a15b37a1...
+2024-12-04 08:01:14,902 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,902 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,902 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,903 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,904 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,904 - INFO - number of supporting files: 1
+2024-12-04 08:01:14,904 - INFO - supporting data file UUID: 01d526fb-276e-4369-85d4-66a553a1d02e.
+2024-12-04 08:01:14,904 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz.
+2024-12-04 08:01:14,904 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz is an FCIDUMP file.
+2024-12-04 08:01:14,911 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,912 - INFO - instance_data_object_uuid 01d526fb-276e-4369-85d4-66a553a1d02e is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,912 - INFO - task UUID: cbab5937-5e2f-4f3f-819e-ede8b66d7238...
+2024-12-04 08:01:14,912 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,912 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,912 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,913 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,913 - INFO - number of orbitals:  68
+2024-12-04 08:01:14,914 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,914 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,914 - INFO - moving on ...
+2024-12-04 08:01:14,914 - INFO - task UUID: c28e09e1-5983-42f7-9ecb-b271438ebcc8...
+2024-12-04 08:01:14,914 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,914 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,914 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,915 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,915 - INFO - number of orbitals:  76
+2024-12-04 08:01:14,915 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,915 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,915 - INFO - moving on ...
+2024-12-04 08:01:14,915 - INFO - parsing ../problem_instances/problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json
+2024-12-04 08:01:14,915 - INFO - problem_instance UUID: 18e1973e-d6cf-48d6-9ca4-c1af21ff7c98
+2024-12-04 08:01:14,915 - INFO - problem_instance short name: V_1
+2024-12-04 08:01:14,915 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 08:01:14,916 - INFO - task UUID: 6d0f8edd-507f-43d5-9960-9ad49532ee42...
+2024-12-04 08:01:14,916 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,917 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,917 - INFO - number of supporting files: 2
+2024-12-04 08:01:14,917 - INFO - supporting data file UUID: cf7aa422-2b82-4d7c-a031-8923e1fc8a41.
+2024-12-04 08:01:14,917 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V1_vdz.cf7aa422-2b82-4d7c-a031-8923e1fc8a41.gz.
+2024-12-04 08:01:14,917 - INFO - assuming fcidump.V1_vdz.cf7aa422-2b82-4d7c-a031-8923e1fc8a41.gz is an FCIDUMP file.
+2024-12-04 08:01:14,924 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,925 - INFO - instance_data_object_uuid cf7aa422-2b82-4d7c-a031-8923e1fc8a41 is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,925 - INFO - supporting data file UUID: 722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.
+2024-12-04 08:01:14,925 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/V1_vdz.722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.chk.
+2024-12-04 08:01:14,925 - INFO - assuming V1_vdz.722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 08:01:14,925 - INFO - task UUID: 106deaf8-422f-4e06-bf25-6191abd6eecf...
+2024-12-04 08:01:14,926 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,926 - INFO - number of orbitals:  88
+2024-12-04 08:01:14,926 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,926 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,926 - INFO - moving on ...
+2024-12-04 08:01:14,926 - INFO - parsing ../problem_instances/problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json
+2024-12-04 08:01:14,926 - INFO - problem_instance UUID: 25fd617b-8e7f-4422-9e97-cc3f6b0d3876
+2024-12-04 08:01:14,926 - INFO - problem_instance short name: h2_c_o_0
+2024-12-04 08:01:14,926 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 08:01:14,926 - INFO - task UUID: d58cb72b-e144-4164-aec0-309aaef6394c...
+2024-12-04 08:01:14,927 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,927 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,929 - INFO - number of supporting files: 2
+2024-12-04 08:01:14,929 - INFO - supporting data file UUID: d3d8851e-f3df-490c-975a-467933bd9fa1.
+2024-12-04 08:01:14,929 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz.
+2024-12-04 08:01:14,929 - INFO - assuming fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz is an FCIDUMP file.
+2024-12-04 08:01:14,937 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,938 - INFO - instance_data_object_uuid d3d8851e-f3df-490c-975a-467933bd9fa1 is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,938 - INFO - supporting data file UUID: 25a78420-0b29-4de5-acdc-104aa0f0b9fb.
+2024-12-04 08:01:14,938 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk.
+2024-12-04 08:01:14,938 - INFO - assuming h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 08:01:14,938 - INFO - task UUID: ed09e1bf-40f3-4bf0-b9c7-7bb1990c5cae...
+2024-12-04 08:01:14,939 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,939 - INFO - number of orbitals:  88
+2024-12-04 08:01:14,939 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,939 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,939 - INFO - moving on ...
+2024-12-04 08:01:14,939 - INFO - parsing ../problem_instances/problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json
+2024-12-04 08:01:14,939 - INFO - problem_instance UUID: 13c7144d-047e-4431-8d02-0b1d14c0526b
+2024-12-04 08:01:14,939 - INFO - problem_instance short name: si_h4_0
+2024-12-04 08:01:14,939 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 08:01:14,939 - INFO - task UUID: 2eaee11d-c1a0-4d2b-b29b-a38e658572f2...
+2024-12-04 08:01:14,940 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,940 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,940 - INFO - number of supporting files: 2
+2024-12-04 08:01:14,941 - INFO - supporting data file UUID: c37edb04-5163-4d5c-a54e-df5887f0d82e.
+2024-12-04 08:01:14,941 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz.
+2024-12-04 08:01:14,941 - INFO - assuming fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz is an FCIDUMP file.
+2024-12-04 08:01:14,949 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,949 - INFO - instance_data_object_uuid c37edb04-5163-4d5c-a54e-df5887f0d82e is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,949 - INFO - supporting data file UUID: de9aba1e-5c4d-4372-8895-d1495c7af8fa.
+2024-12-04 08:01:14,949 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk.
+2024-12-04 08:01:14,949 - INFO - assuming si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 08:01:14,949 - INFO - task UUID: 6ca72d49-425b-43f3-96e7-4067bacd0596...
+2024-12-04 08:01:14,950 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,950 - INFO - number of orbitals:  90
+2024-12-04 08:01:14,950 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:14,950 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:14,950 - INFO - moving on ...
+2024-12-04 08:01:14,950 - INFO - parsing ../problem_instances/problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
+2024-12-04 08:01:14,951 - INFO - problem_instance UUID: 7213642b-5f16-48be-d5e5-2bc42ebb8526
+2024-12-04 08:01:14,951 - INFO - problem_instance short name: ru_mono
+2024-12-04 08:01:14,951 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-04 08:01:14,951 - INFO - task UUID: 5509795a-90ce-45d6-b03d-db956a5da5b2...
+2024-12-04 08:01:14,951 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,951 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,951 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,952 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,952 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,952 - INFO - number of supporting files: 1
+2024-12-04 08:01:14,952 - INFO - supporting data file UUID: cb60079d-5a30-4e3a-89d5-dbe95822df5e.
+2024-12-04 08:01:14,952 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz.
+2024-12-04 08:01:14,952 - INFO - assuming fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz is an FCIDUMP file.
+2024-12-04 08:01:14,961 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,961 - INFO - instance_data_object_uuid cb60079d-5a30-4e3a-89d5-dbe95822df5e is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,961 - INFO - task UUID: bc3520b5-bf25-4a43-892c-8d7e9a690fe2...
+2024-12-04 08:01:14,961 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,961 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,961 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,962 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,963 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,963 - INFO - number of supporting files: 1
+2024-12-04 08:01:14,963 - INFO - supporting data file UUID: 4811297e-a8df-4150-9d4d-376fd0c6e9cd.
+2024-12-04 08:01:14,963 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz.
+2024-12-04 08:01:14,963 - INFO - assuming fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz is an FCIDUMP file.
+2024-12-04 08:01:14,970 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,970 - INFO - instance_data_object_uuid 4811297e-a8df-4150-9d4d-376fd0c6e9cd is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,970 - INFO - task UUID: d937e005-3688-4138-9465-426798087395...
+2024-12-04 08:01:14,970 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,970 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,970 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,971 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,972 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,972 - INFO - number of supporting files: 1
+2024-12-04 08:01:14,972 - INFO - supporting data file UUID: 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.
+2024-12-04 08:01:14,972 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz.
+2024-12-04 08:01:14,972 - INFO - assuming fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz is an FCIDUMP file.
+2024-12-04 08:01:14,979 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,980 - INFO - instance_data_object_uuid 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,980 - INFO - task UUID: ace55695-1ca9-4153-8fd4-55ed6658cf8c...
+2024-12-04 08:01:14,980 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,980 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,980 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,981 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,981 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,981 - INFO - number of supporting files: 1
+2024-12-04 08:01:14,981 - INFO - supporting data file UUID: a2417602-4e97-4395-b3f0-1e29262c8053.
+2024-12-04 08:01:14,982 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz.
+2024-12-04 08:01:14,982 - INFO - assuming fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz is an FCIDUMP file.
+2024-12-04 08:01:14,990 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:14,990 - INFO - instance_data_object_uuid a2417602-4e97-4395-b3f0-1e29262c8053 is already in the feature database.  Skipping it!
+2024-12-04 08:01:14,990 - INFO - task UUID: dab492c3-27fe-4ac3-8c98-de2563caf66c...
+2024-12-04 08:01:14,990 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:14,990 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:14,990 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:14,991 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:14,992 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:14,992 - INFO - number of supporting files: 1
+2024-12-04 08:01:14,992 - INFO - supporting data file UUID: 51f7d629-9a0e-4688-8562-59a5f0c0a404.
+2024-12-04 08:01:14,992 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz.
+2024-12-04 08:01:14,992 - INFO - assuming fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz is an FCIDUMP file.
+2024-12-04 08:01:15,000 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:15,000 - INFO - instance_data_object_uuid 51f7d629-9a0e-4688-8562-59a5f0c0a404 is already in the feature database.  Skipping it!
+2024-12-04 08:01:15,000 - INFO - task UUID: a475af8e-cb0b-4533-906d-a6b8eda313e7...
+2024-12-04 08:01:15,000 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 08:01:15,000 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 08:01:15,000 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 08:01:15,001 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:15,002 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:15,002 - INFO - number of supporting files: 1
+2024-12-04 08:01:15,002 - INFO - supporting data file UUID: 7be1766a-b3f7-4779-9a69-f4358645831b.
+2024-12-04 08:01:15,002 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz.
+2024-12-04 08:01:15,002 - INFO - assuming fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz is an FCIDUMP file.
+2024-12-04 08:01:15,010 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:15,010 - INFO - instance_data_object_uuid 7be1766a-b3f7-4779-9a69-f4358645831b is already in the feature database.  Skipping it!
+2024-12-04 08:01:15,010 - INFO - parsing ../problem_instances/problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json
+2024-12-04 08:01:15,010 - INFO - problem_instance UUID: 9b8083ab-ea59-47db-894c-95a0d2ba3cb6
+2024-12-04 08:01:15,010 - INFO - problem_instance short name: h2_o_0
+2024-12-04 08:01:15,010 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 08:01:15,010 - INFO - task UUID: 80d75334-b878-41ec-99a8-b21277f3df60...
+2024-12-04 08:01:15,011 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:15,012 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:15,012 - INFO - number of supporting files: 2
+2024-12-04 08:01:15,012 - INFO - supporting data file UUID: 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.
+2024-12-04 08:01:15,012 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz.
+2024-12-04 08:01:15,012 - INFO - assuming fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz is an FCIDUMP file.
+2024-12-04 08:01:15,019 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:15,020 - INFO - instance_data_object_uuid 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17 is already in the feature database.  Skipping it!
+2024-12-04 08:01:15,020 - INFO - supporting data file UUID: 3a9877c5-bdd8-42e6-82de-5017afd0758b.
+2024-12-04 08:01:15,020 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk.
+2024-12-04 08:01:15,020 - INFO - assuming h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 08:01:15,020 - INFO - task UUID: 5e576716-0df8-4712-8f03-ea1ac3808e35...
+2024-12-04 08:01:15,021 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:15,021 - INFO - number of orbitals:  115
+2024-12-04 08:01:15,021 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 08:01:15,021 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 08:01:15,021 - INFO - moving on ...
+2024-12-04 08:01:15,021 - INFO - task UUID: 4e395cc5-b5d2-4b82-95a2-1276262386c8...
+2024-12-04 08:01:15,022 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:15,022 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:15,022 - INFO - number of supporting files: 2
+2024-12-04 08:01:15,022 - INFO - supporting data file UUID: dd869557-00f9-421f-ab39-faa9d8e05df2.
+2024-12-04 08:01:15,022 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVTZ.dd869557-00f9-421f-ab39-faa9d8e05df2.gz.
+2024-12-04 08:01:15,022 - INFO - assuming fcidump.h2_o_cc-pVTZ.dd869557-00f9-421f-ab39-faa9d8e05df2.gz is an FCIDUMP file.
+2024-12-04 08:01:15,030 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:15,030 - INFO - instance_data_object_uuid dd869557-00f9-421f-ab39-faa9d8e05df2 is already in the feature database.  Skipping it!
+2024-12-04 08:01:15,030 - INFO - supporting data file UUID: 8d8f097e-dd3e-48ed-8cb8-204760a8cfa4.
+2024-12-04 08:01:15,030 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVTZ.8d8f097e-dd3e-48ed-8cb8-204760a8cfa4.chk.
+2024-12-04 08:01:15,030 - INFO - assuming h2_o_cc-pVTZ.8d8f097e-dd3e-48ed-8cb8-204760a8cfa4.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 08:01:15,030 - INFO - parsing ../problem_instances/problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json
+2024-12-04 08:01:15,030 - INFO - problem_instance UUID: f90280cc-c860-4ff1-a9ec-4841cec989f7
+2024-12-04 08:01:15,031 - INFO - problem_instance short name: c_s_0
+2024-12-04 08:01:15,031 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 08:01:15,031 - INFO - task UUID: 886855d3-f1a7-4004-a736-417360e81d0a...
+2024-12-04 08:01:15,032 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:15,032 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:15,032 - INFO - number of supporting files: 2
+2024-12-04 08:01:15,032 - INFO - supporting data file UUID: 1c5f7390-3d26-4730-addd-b0fbd7591169.
+2024-12-04 08:01:15,032 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz.
+2024-12-04 08:01:15,032 - INFO - assuming fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz is an FCIDUMP file.
+2024-12-04 08:01:15,040 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:15,040 - INFO - instance_data_object_uuid 1c5f7390-3d26-4730-addd-b0fbd7591169 is already in the feature database.  Skipping it!
+2024-12-04 08:01:15,040 - INFO - supporting data file UUID: 402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.
+2024-12-04 08:01:15,040 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk.
+2024-12-04 08:01:15,040 - INFO - assuming c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 08:01:15,040 - INFO - task UUID: 57830810-1133-4c19-9a19-30183dd86a9f...
+2024-12-04 08:01:15,041 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 08:01:15,041 - INFO - attempting to process the Hamiltonian...
+2024-12-04 08:01:15,041 - INFO - number of supporting files: 2
+2024-12-04 08:01:15,041 - INFO - supporting data file UUID: f895f408-4aa7-47e2-a903-c26b963b399e.
+2024-12-04 08:01:15,041 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVTZ.f895f408-4aa7-47e2-a903-c26b963b399e.gz.
+2024-12-04 08:01:15,041 - INFO - assuming fcidump.c_s_cc-pVTZ.f895f408-4aa7-47e2-a903-c26b963b399e.gz is an FCIDUMP file.
+2024-12-04 08:01:15,049 - INFO - number of entries in Hamiltonian_features.csv:  149
+2024-12-04 08:01:15,049 - INFO - did NOT find instance_data_object_uuid f895f408-4aa7-47e2-a903-c26b963b399e in database.
+2024-12-04 08:01:15,049 - INFO - Processing instance_data_object_uuid f895f408-4aa7-47e2-a903-c26b963b399e ...
+2024-12-04 08:01:15,049 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVTZ.f895f408-4aa7-47e2-a903-c26b963b399e.gz...
+2024-12-04 08:01:15,092 - INFO - Connected (version 2.0, client 0)
+2024-12-04 08:01:15,730 - INFO - Authentication (publickey) successful!
+2024-12-04 08:01:15,745 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-04 08:01:24,782 - INFO - [chan 0] sftp session closed.
+2024-12-04 08:01:24,783 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-04 08:01:24,783 - INFO - decompressing file fcidump.c_s_cc-pVTZ.f895f408-4aa7-47e2-a903-c26b963b399e.gz...
+2024-12-04 08:01:26,069 - INFO - this script has been running for 21.99 hours.
+2024-12-04 08:01:26,069 - INFO - ===============================================
+2024-12-04 08:01:26,069 - INFO - calculating Hamiltonian features...
+2024-12-04 08:01:26,069 - INFO - reading data from fcidump.c_s_cc-pVTZ.f895f408-4aa7-47e2-a903-c26b963b399e
+2024-12-04 08:01:39,227 - INFO - finished reading FCIDUMP data.
+2024-12-04 08:01:39,228 - INFO - data['NORB']: 64
+2024-12-04 08:01:39,228 - INFO - len(data['H1']): 64
+2024-12-04 08:01:39,228 - INFO - ao2mo.restore...
+2024-12-04 08:01:39,299 - INFO - done.
+2024-12-04 08:01:39,299 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-04 08:01:39,299 - INFO - done.
+2024-12-04 08:01:39,299 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-04 09:05:22,656 - INFO - done.
+2024-12-04 09:05:22,656 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-04 09:09:56,915 - INFO - done.
+2024-12-04 09:09:56,915 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-04 09:10:29,568 - INFO - done.
+2024-12-04 09:10:29,568 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-04 09:10:34,628 - INFO - done.
+2024-12-04 09:10:34,628 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-04 09:10:34,628 - INFO - done.
+2024-12-04 09:10:34,630 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-04 09:10:34,631 - INFO - done.
+2024-12-04 09:10:37,191 - INFO - Hamiltonian features calculation run time (seconds): 4151.121906
+2024-12-04 09:10:37,191 - INFO - wrote df_eigs to file: df_eigs.f895f408-4aa7-47e2-a903-c26b963b399e.bin
+2024-12-04 09:10:37,191 - INFO - deleting file fcidump.c_s_cc-pVTZ.f895f408-4aa7-47e2-a903-c26b963b399e.
+2024-12-04 09:10:37,215 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-04 09:10:37,220 - INFO - this script has been running for 23.14 hours.
+2024-12-04 09:10:37,220 - INFO - supporting data file UUID: 3e7f8c2d-ae2e-446c-99ff-3366d03c24d5.
+2024-12-04 09:10:37,220 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_s_cc-pVTZ.3e7f8c2d-ae2e-446c-99ff-3366d03c24d5.chk.
+2024-12-04 09:10:37,220 - INFO - assuming c_s_cc-pVTZ.3e7f8c2d-ae2e-446c-99ff-3366d03c24d5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 09:10:37,221 - INFO - parsing ../problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json
+2024-12-04 09:10:37,221 - INFO - problem_instance UUID: e2212cdf-adef-454a-b218-05041d723c55
+2024-12-04 09:10:37,221 - INFO - problem_instance short name: MnO_0
+2024-12-04 09:10:37,221 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 09:10:37,221 - INFO - task UUID: f0ee8150-86e2-4f9e-ae35-95af38f3c69e...
+2024-12-04 09:10:37,222 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 09:10:37,222 - INFO - number of orbitals:  76
+2024-12-04 09:10:37,222 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 09:10:37,222 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 09:10:37,222 - INFO - moving on ...
+2024-12-04 09:10:37,222 - INFO - parsing ../problem_instances/problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
+2024-12-04 09:10:37,222 - INFO - problem_instance UUID: a8895776-3583-4884-fbc7-d6f9df21a7ac
+2024-12-04 09:10:37,222 - INFO - problem_instance short name: fe_red
+2024-12-04 09:10:37,222 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-04 09:10:37,222 - INFO - task UUID: 4970c526-817f-4c04-8d7e-797526d5948d...
+2024-12-04 09:10:37,222 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 09:10:37,223 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 09:10:37,223 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 09:10:37,224 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 09:10:37,224 - INFO - attempting to process the Hamiltonian...
+2024-12-04 09:10:37,224 - INFO - number of supporting files: 1
+2024-12-04 09:10:37,224 - INFO - supporting data file UUID: 79e71b3e-6364-4972-b4b3-07841fa8ba97.
+2024-12-04 09:10:37,224 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.gz.
+2024-12-04 09:10:37,224 - INFO - assuming fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.gz is an FCIDUMP file.
+2024-12-04 09:10:37,232 - INFO - number of entries in Hamiltonian_features.csv:  150
+2024-12-04 09:10:37,233 - INFO - instance_data_object_uuid 79e71b3e-6364-4972-b4b3-07841fa8ba97 is already in the feature database.  Skipping it!
+2024-12-04 09:10:37,233 - INFO - task UUID: d27fb590-4e90-4d5a-bdb8-37fbf22f528b...
+2024-12-04 09:10:37,233 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 09:10:37,233 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 09:10:37,233 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 09:10:37,234 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 09:10:37,234 - INFO - attempting to process the Hamiltonian...
+2024-12-04 09:10:37,234 - INFO - number of supporting files: 1
+2024-12-04 09:10:37,235 - INFO - supporting data file UUID: e8f72c80-2fde-4bdc-ac1e-07220942f1c2.
+2024-12-04 09:10:37,235 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.51_6acme_0.2_old.e8f72c80-2fde-4bdc-ac1e-07220942f1c2.gz.
+2024-12-04 09:10:37,235 - INFO - assuming fcidump.51_6acme_0.2_old.e8f72c80-2fde-4bdc-ac1e-07220942f1c2.gz is an FCIDUMP file.
+2024-12-04 09:10:37,242 - INFO - number of entries in Hamiltonian_features.csv:  150
+2024-12-04 09:10:37,243 - INFO - instance_data_object_uuid e8f72c80-2fde-4bdc-ac1e-07220942f1c2 is already in the feature database.  Skipping it!
+2024-12-04 09:10:37,243 - INFO - task UUID: a7cd2501-2f67-4fcd-b428-f6620f3596fe...
+2024-12-04 09:10:37,243 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 09:10:37,243 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 09:10:37,243 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 09:10:37,244 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 09:10:37,245 - INFO - attempting to process the Hamiltonian...
+2024-12-04 09:10:37,245 - INFO - number of supporting files: 1
+2024-12-04 09:10:37,245 - INFO - supporting data file UUID: 4854c3ff-b3ce-462b-ab8e-0b132cd880d0.
+2024-12-04 09:10:37,245 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.52_6acme_0.2_old.4854c3ff-b3ce-462b-ab8e-0b132cd880d0.gz.
+2024-12-04 09:10:37,245 - INFO - assuming fcidump.52_6acme_0.2_old.4854c3ff-b3ce-462b-ab8e-0b132cd880d0.gz is an FCIDUMP file.
+2024-12-04 09:10:37,252 - INFO - number of entries in Hamiltonian_features.csv:  150
+2024-12-04 09:10:37,253 - INFO - instance_data_object_uuid 4854c3ff-b3ce-462b-ab8e-0b132cd880d0 is already in the feature database.  Skipping it!
+2024-12-04 09:10:37,253 - INFO - task UUID: d3bcc63c-57ad-4346-8290-e36447186440...
+2024-12-04 09:10:37,253 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 09:10:37,253 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 09:10:37,253 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 09:10:37,254 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 09:10:37,254 - INFO - attempting to process the Hamiltonian...
+2024-12-04 09:10:37,255 - INFO - number of supporting files: 1
+2024-12-04 09:10:37,255 - INFO - supporting data file UUID: 379a0693-4ac3-4ff0-be33-7be3f6cad84f.
+2024-12-04 09:10:37,255 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.gz.
+2024-12-04 09:10:37,255 - INFO - assuming fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.gz is an FCIDUMP file.
+2024-12-04 09:10:37,262 - INFO - number of entries in Hamiltonian_features.csv:  150
+2024-12-04 09:10:37,263 - INFO - instance_data_object_uuid 379a0693-4ac3-4ff0-be33-7be3f6cad84f is already in the feature database.  Skipping it!
+2024-12-04 09:10:37,263 - INFO - task UUID: 41907f9f-923d-49e3-80a9-519962110ae7...
+2024-12-04 09:10:37,263 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 09:10:37,263 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 09:10:37,263 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 09:10:37,264 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 09:10:37,265 - INFO - attempting to process the Hamiltonian...
+2024-12-04 09:10:37,265 - INFO - number of supporting files: 1
+2024-12-04 09:10:37,265 - INFO - supporting data file UUID: 22ab7092-61bb-401f-ac43-912ec10ea48b.
+2024-12-04 09:10:37,265 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.54_ts56_0.2_old.22ab7092-61bb-401f-ac43-912ec10ea48b.gz.
+2024-12-04 09:10:37,265 - INFO - assuming fcidump.54_ts56_0.2_old.22ab7092-61bb-401f-ac43-912ec10ea48b.gz is an FCIDUMP file.
+2024-12-04 09:10:37,273 - INFO - number of entries in Hamiltonian_features.csv:  150
+2024-12-04 09:10:37,273 - INFO - instance_data_object_uuid 22ab7092-61bb-401f-ac43-912ec10ea48b is already in the feature database.  Skipping it!
+2024-12-04 09:10:37,273 - INFO - task UUID: ad9ceeaf-d7be-46b7-95a9-15bfd33f5022...
+2024-12-04 09:10:37,274 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 09:10:37,274 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 09:10:37,274 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 09:10:37,275 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 09:10:37,275 - INFO - attempting to process the Hamiltonian...
+2024-12-04 09:10:37,275 - INFO - number of supporting files: 1
+2024-12-04 09:10:37,275 - INFO - supporting data file UUID: 8a8780b0-a0ba-4b7e-9847-589302123e86.
+2024-12-04 09:10:37,275 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.55_ts56_0.2_old.8a8780b0-a0ba-4b7e-9847-589302123e86.gz.
+2024-12-04 09:10:37,275 - INFO - assuming fcidump.55_ts56_0.2_old.8a8780b0-a0ba-4b7e-9847-589302123e86.gz is an FCIDUMP file.
+2024-12-04 09:10:37,284 - INFO - number of entries in Hamiltonian_features.csv:  150
+2024-12-04 09:10:37,284 - INFO - instance_data_object_uuid 8a8780b0-a0ba-4b7e-9847-589302123e86 is already in the feature database.  Skipping it!
+2024-12-04 09:10:37,284 - INFO - task UUID: adecdd92-73c7-416d-90da-b7a3da7ed50b...
+2024-12-04 09:10:37,284 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 09:10:37,284 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 09:10:37,284 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 09:10:37,285 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 09:10:37,286 - INFO - attempting to process the Hamiltonian...
+2024-12-04 09:10:37,286 - INFO - number of supporting files: 1
+2024-12-04 09:10:37,286 - INFO - supporting data file UUID: e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.
+2024-12-04 09:10:37,286 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.gz.
+2024-12-04 09:10:37,286 - INFO - assuming fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.gz is an FCIDUMP file.
+2024-12-04 09:10:37,294 - INFO - number of entries in Hamiltonian_features.csv:  150
+2024-12-04 09:10:37,295 - INFO - instance_data_object_uuid e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e is already in the feature database.  Skipping it!
+2024-12-04 09:10:37,295 - INFO - task UUID: 03c70feb-49b8-4113-831a-05e3ae55c66b...
+2024-12-04 09:10:37,295 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 09:10:37,295 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 09:10:37,295 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 09:10:37,296 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 09:10:37,296 - INFO - attempting to process the Hamiltonian...
+2024-12-04 09:10:37,296 - INFO - number of supporting files: 1
+2024-12-04 09:10:37,296 - INFO - supporting data file UUID: eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.
+2024-12-04 09:10:37,296 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.57_5_0.2_old.eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.gz.
+2024-12-04 09:10:37,297 - INFO - assuming fcidump.57_5_0.2_old.eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.gz is an FCIDUMP file.
+2024-12-04 09:10:37,304 - INFO - number of entries in Hamiltonian_features.csv:  150
+2024-12-04 09:10:37,305 - INFO - instance_data_object_uuid eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047 is already in the feature database.  Skipping it!
+2024-12-04 09:10:37,305 - INFO - task UUID: 0e936335-6370-4587-92f0-02eafaf650ed...
+2024-12-04 09:10:37,305 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 09:10:37,305 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 09:10:37,305 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 09:10:37,306 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 09:10:37,307 - INFO - attempting to process the Hamiltonian...
+2024-12-04 09:10:37,307 - INFO - number of supporting files: 1
+2024-12-04 09:10:37,307 - INFO - supporting data file UUID: 5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.
+2024-12-04 09:10:37,307 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.58_5_0.2_old.5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.gz.
+2024-12-04 09:10:37,307 - INFO - assuming fcidump.58_5_0.2_old.5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.gz is an FCIDUMP file.
+2024-12-04 09:10:37,315 - INFO - number of entries in Hamiltonian_features.csv:  150
+2024-12-04 09:10:37,315 - INFO - instance_data_object_uuid 5f3178b5-0ad3-469a-ae08-e9ecdc637ed3 is already in the feature database.  Skipping it!
+2024-12-04 09:10:37,316 - INFO - parsing ../problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json
+2024-12-04 09:10:37,316 - INFO - problem_instance UUID: a0a07bfe-aac2-4d61-9425-009953899b3b
+2024-12-04 09:10:37,316 - INFO - problem_instance short name: si_h2_singlet_0
+2024-12-04 09:10:37,316 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 09:10:37,316 - INFO - task UUID: 240f7830-f4e1-4301-b0af-ab8936851796...
+2024-12-04 09:10:37,317 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 09:10:37,317 - INFO - attempting to process the Hamiltonian...
+2024-12-04 09:10:37,317 - INFO - number of supporting files: 2
+2024-12-04 09:10:37,317 - INFO - supporting data file UUID: 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.
+2024-12-04 09:10:37,317 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz.
+2024-12-04 09:10:37,317 - INFO - assuming fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz is an FCIDUMP file.
+2024-12-04 09:10:37,325 - INFO - number of entries in Hamiltonian_features.csv:  150
+2024-12-04 09:10:37,325 - INFO - instance_data_object_uuid 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d is already in the feature database.  Skipping it!
+2024-12-04 09:10:37,325 - INFO - supporting data file UUID: d08c3329-01e1-46ce-b57b-25dfe315271e.
+2024-12-04 09:10:37,325 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk.
+2024-12-04 09:10:37,326 - INFO - assuming si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 09:10:37,326 - INFO - task UUID: 50de76ad-110a-4c09-836a-64cc60c87f9a...
+2024-12-04 09:10:37,326 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 09:10:37,327 - INFO - number of orbitals:  119
+2024-12-04 09:10:37,327 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 09:10:37,327 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 09:10:37,327 - INFO - moving on ...
+2024-12-04 09:10:37,327 - INFO - task UUID: 5e1dcd34-1373-4f34-b9df-d738a8cf4db6...
+2024-12-04 09:10:37,328 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 09:10:37,328 - INFO - attempting to process the Hamiltonian...
+2024-12-04 09:10:37,328 - INFO - number of supporting files: 2
+2024-12-04 09:10:37,328 - INFO - supporting data file UUID: 0534fd24-c760-462e-b288-c3ea9fe721c8.
+2024-12-04 09:10:37,328 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVTZ.0534fd24-c760-462e-b288-c3ea9fe721c8.gz.
+2024-12-04 09:10:37,328 - INFO - assuming fcidump.si_h2_singlet_cc-pVTZ.0534fd24-c760-462e-b288-c3ea9fe721c8.gz is an FCIDUMP file.
+2024-12-04 09:10:37,335 - INFO - number of entries in Hamiltonian_features.csv:  150
+2024-12-04 09:10:37,336 - INFO - instance_data_object_uuid 0534fd24-c760-462e-b288-c3ea9fe721c8 is already in the feature database.  Skipping it!
+2024-12-04 09:10:37,336 - INFO - supporting data file UUID: fd38acc2-879f-4343-9948-f08f6e83f44c.
+2024-12-04 09:10:37,336 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVTZ.fd38acc2-879f-4343-9948-f08f6e83f44c.chk.
+2024-12-04 09:10:37,336 - INFO - assuming si_h2_singlet_cc-pVTZ.fd38acc2-879f-4343-9948-f08f6e83f44c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 09:10:37,336 - INFO - parsing ../problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json
+2024-12-04 09:10:37,336 - INFO - problem_instance UUID: 0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57
+2024-12-04 09:10:37,336 - INFO - problem_instance short name: p_h3_0
+2024-12-04 09:10:37,336 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 09:10:37,336 - INFO - task UUID: af399f2b-a4f8-4fec-aca2-7c126ed989a5...
+2024-12-04 09:10:37,337 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 09:10:37,337 - INFO - attempting to process the Hamiltonian...
+2024-12-04 09:10:37,337 - INFO - number of supporting files: 2
+2024-12-04 09:10:37,337 - INFO - supporting data file UUID: 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.
+2024-12-04 09:10:37,337 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz.
+2024-12-04 09:10:37,337 - INFO - assuming fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz is an FCIDUMP file.
+2024-12-04 09:10:37,346 - INFO - number of entries in Hamiltonian_features.csv:  150
+2024-12-04 09:10:37,346 - INFO - instance_data_object_uuid 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1 is already in the feature database.  Skipping it!
+2024-12-04 09:10:37,346 - INFO - supporting data file UUID: e7dafb07-2975-4414-9924-2f8037778aee.
+2024-12-04 09:10:37,346 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk.
+2024-12-04 09:10:37,346 - INFO - assuming p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 09:10:37,346 - INFO - task UUID: 819ff18a-5aad-46df-83ef-bd209e44936b...
+2024-12-04 09:10:37,347 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 09:10:37,347 - INFO - number of orbitals:  76
+2024-12-04 09:10:37,347 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 09:10:37,347 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 09:10:37,347 - INFO - moving on ...
+2024-12-04 09:10:37,347 - INFO - parsing ../problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json
+2024-12-04 09:10:37,347 - INFO - problem_instance UUID: 3f141f05-532b-478d-b38a-2ae07baadc88
+2024-12-04 09:10:37,348 - INFO - problem_instance short name: na_cl_0
+2024-12-04 09:10:37,348 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 09:10:37,348 - INFO - task UUID: da831b60-89ce-4c01-96f9-c9f8a4512aab...
+2024-12-04 09:10:37,349 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 09:10:37,349 - INFO - attempting to process the Hamiltonian...
+2024-12-04 09:10:37,349 - INFO - number of supporting files: 2
+2024-12-04 09:10:37,349 - INFO - supporting data file UUID: cd31956d-bef5-4112-9959-510170644e72.
+2024-12-04 09:10:37,349 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz.
+2024-12-04 09:10:37,349 - INFO - assuming fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz is an FCIDUMP file.
+2024-12-04 09:10:37,357 - INFO - number of entries in Hamiltonian_features.csv:  150
+2024-12-04 09:10:37,358 - INFO - instance_data_object_uuid cd31956d-bef5-4112-9959-510170644e72 is already in the feature database.  Skipping it!
+2024-12-04 09:10:37,358 - INFO - supporting data file UUID: 54f78447-2f62-48c7-a584-037808c4e08c.
+2024-12-04 09:10:37,358 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk.
+2024-12-04 09:10:37,358 - INFO - assuming na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 09:10:37,358 - INFO - task UUID: a2f9649f-0f47-4a5d-a6a7-b0bebc848797...
+2024-12-04 09:10:37,359 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 09:10:37,359 - INFO - number of orbitals:  118
+2024-12-04 09:10:37,359 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 09:10:37,359 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 09:10:37,359 - INFO - moving on ...
+2024-12-04 09:10:37,359 - INFO - task UUID: 01ec60f7-d38a-4c33-a498-659a388e10ee...
+2024-12-04 09:10:37,360 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 09:10:37,360 - INFO - attempting to process the Hamiltonian...
+2024-12-04 09:10:37,360 - INFO - number of supporting files: 2
+2024-12-04 09:10:37,360 - INFO - supporting data file UUID: 444f3f27-904b-463f-b2f2-c92686c9637d.
+2024-12-04 09:10:37,360 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na_cl_cc-pVTZ.444f3f27-904b-463f-b2f2-c92686c9637d.gz.
+2024-12-04 09:10:37,360 - INFO - assuming fcidump.na_cl_cc-pVTZ.444f3f27-904b-463f-b2f2-c92686c9637d.gz is an FCIDUMP file.
+2024-12-04 09:10:37,368 - INFO - number of entries in Hamiltonian_features.csv:  150
+2024-12-04 09:10:37,369 - INFO - did NOT find instance_data_object_uuid 444f3f27-904b-463f-b2f2-c92686c9637d in database.
+2024-12-04 09:10:37,369 - INFO - Processing instance_data_object_uuid 444f3f27-904b-463f-b2f2-c92686c9637d ...
+2024-12-04 09:10:37,369 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na_cl_cc-pVTZ.444f3f27-904b-463f-b2f2-c92686c9637d.gz...
+2024-12-04 09:10:37,412 - INFO - Connected (version 2.0, client 0)
+2024-12-04 09:10:37,912 - INFO - Authentication (publickey) successful!
+2024-12-04 09:10:37,927 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-04 09:10:44,593 - INFO - [chan 0] sftp session closed.
+2024-12-04 09:10:44,593 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-04 09:10:44,593 - INFO - decompressing file fcidump.na_cl_cc-pVTZ.444f3f27-904b-463f-b2f2-c92686c9637d.gz...
+2024-12-04 09:10:45,250 - INFO - this script has been running for 23.15 hours.
+2024-12-04 09:10:45,250 - INFO - ===============================================
+2024-12-04 09:10:45,250 - INFO - calculating Hamiltonian features...
+2024-12-04 09:10:45,250 - INFO - reading data from fcidump.na_cl_cc-pVTZ.444f3f27-904b-463f-b2f2-c92686c9637d
+2024-12-04 09:10:50,682 - INFO - finished reading FCIDUMP data.
+2024-12-04 09:10:50,682 - INFO - data['NORB']: 68
+2024-12-04 09:10:50,682 - INFO - len(data['H1']): 68
+2024-12-04 09:10:50,682 - INFO - ao2mo.restore...
+2024-12-04 09:10:50,748 - INFO - done.
+2024-12-04 09:10:50,748 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-04 09:10:50,749 - INFO - done.
+2024-12-04 09:10:50,749 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-04 09:48:23,569 - INFO - done.
+2024-12-04 09:48:23,569 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-04 09:51:33,902 - INFO - done.
+2024-12-04 09:51:33,902 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-04 09:51:54,292 - INFO - done.
+2024-12-04 09:51:54,292 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-04 09:52:00,336 - INFO - done.
+2024-12-04 09:52:00,336 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-04 09:52:00,336 - INFO - done.
+2024-12-04 09:52:00,337 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-04 09:52:00,337 - INFO - done.
+2024-12-04 09:52:02,139 - INFO - Hamiltonian features calculation run time (seconds): 2476.888159
+2024-12-04 09:52:02,139 - INFO - wrote df_eigs to file: df_eigs.444f3f27-904b-463f-b2f2-c92686c9637d.bin
+2024-12-04 09:52:02,139 - INFO - deleting file fcidump.na_cl_cc-pVTZ.444f3f27-904b-463f-b2f2-c92686c9637d.
+2024-12-04 09:52:02,155 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-04 09:52:02,161 - INFO - this script has been running for 23.83 hours.
+2024-12-04 09:52:02,162 - INFO - supporting data file UUID: 0a9b8f1f-bdb0-4fd4-b9c5-724d4783d7af.
+2024-12-04 09:52:02,162 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na_cl_cc-pVTZ.0a9b8f1f-bdb0-4fd4-b9c5-724d4783d7af.chk.
+2024-12-04 09:52:02,162 - INFO - assuming na_cl_cc-pVTZ.0a9b8f1f-bdb0-4fd4-b9c5-724d4783d7af.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 09:52:02,162 - INFO - parsing ../problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json
+2024-12-04 09:52:02,162 - INFO - problem_instance UUID: 7ca1486c-06a5-47c1-b8ab-eab491ffc68b
+2024-12-04 09:52:02,162 - INFO - problem_instance short name: c_h2_singlet_0
+2024-12-04 09:52:02,162 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 09:52:02,162 - INFO - task UUID: 5f0ac7ac-1dcc-46a6-bfa0-6e76c73a0bdd...
+2024-12-04 09:52:02,163 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 09:52:02,163 - INFO - attempting to process the Hamiltonian...
+2024-12-04 09:52:02,164 - INFO - number of supporting files: 2
+2024-12-04 09:52:02,164 - INFO - supporting data file UUID: 290cfb48-dbdd-4915-bbaf-b0bc69fa070c.
+2024-12-04 09:52:02,164 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz.
+2024-12-04 09:52:02,164 - INFO - assuming fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz is an FCIDUMP file.
+2024-12-04 09:52:02,173 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 09:52:02,174 - INFO - instance_data_object_uuid 290cfb48-dbdd-4915-bbaf-b0bc69fa070c is already in the feature database.  Skipping it!
+2024-12-04 09:52:02,174 - INFO - supporting data file UUID: c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.
+2024-12-04 09:52:02,174 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk.
+2024-12-04 09:52:02,174 - INFO - assuming c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 09:52:02,174 - INFO - task UUID: 6a16e45d-545d-4827-9617-3c83fb323a97...
+2024-12-04 09:52:02,175 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 09:52:02,175 - INFO - number of orbitals:  115
+2024-12-04 09:52:02,175 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 09:52:02,175 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 09:52:02,175 - INFO - moving on ...
+2024-12-04 09:52:02,175 - INFO - task UUID: 8fa0ddcf-9b98-4144-8250-522f38c28b02...
+2024-12-04 09:52:02,176 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 09:52:02,176 - INFO - attempting to process the Hamiltonian...
+2024-12-04 09:52:02,176 - INFO - number of supporting files: 2
+2024-12-04 09:52:02,176 - INFO - supporting data file UUID: 59fca8b4-25f4-44f7-b961-34d6a4037051.
+2024-12-04 09:52:02,177 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVTZ.59fca8b4-25f4-44f7-b961-34d6a4037051.gz.
+2024-12-04 09:52:02,177 - INFO - assuming fcidump.c_h2_singlet_cc-pVTZ.59fca8b4-25f4-44f7-b961-34d6a4037051.gz is an FCIDUMP file.
+2024-12-04 09:52:02,186 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 09:52:02,186 - INFO - instance_data_object_uuid 59fca8b4-25f4-44f7-b961-34d6a4037051 is already in the feature database.  Skipping it!
+2024-12-04 09:52:02,186 - INFO - supporting data file UUID: 3accd35c-ae52-4f9b-9a98-a9069b1768d3.
+2024-12-04 09:52:02,187 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVTZ.3accd35c-ae52-4f9b-9a98-a9069b1768d3.chk.
+2024-12-04 09:52:02,187 - INFO - assuming c_h2_singlet_cc-pVTZ.3accd35c-ae52-4f9b-9a98-a9069b1768d3.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 09:52:02,187 - INFO - parsing ../problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-04 09:52:02,187 - INFO - problem_instance UUID: 7437abf0-1394-47ce-9218-d181f1732112
+2024-12-04 09:52:02,187 - INFO - problem_instance short name: ScO_0
+2024-12-04 09:52:02,187 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 09:52:02,187 - INFO - task UUID: 9fa4fc3a-b0b9-4eaa-99ee-0469ae5a511d...
+2024-12-04 09:52:02,188 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 09:52:02,188 - INFO - number of orbitals:  76
+2024-12-04 09:52:02,188 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 09:52:02,188 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 09:52:02,188 - INFO - moving on ...
+2024-12-04 09:52:02,188 - INFO - parsing ../problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json
+2024-12-04 09:52:02,189 - INFO - problem_instance UUID: 3987b2dd-25bc-44e2-b516-dbc3f670a9c3
+2024-12-04 09:52:02,189 - INFO - problem_instance short name: c_o2_0
+2024-12-04 09:52:02,189 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 09:52:02,189 - INFO - task UUID: 615c9d78-2b84-4c7b-ab6b-ba05b188f50a...
+2024-12-04 09:52:02,190 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 09:52:02,190 - INFO - attempting to process the Hamiltonian...
+2024-12-04 09:52:02,190 - INFO - number of supporting files: 2
+2024-12-04 09:52:02,190 - INFO - supporting data file UUID: b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.
+2024-12-04 09:52:02,190 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz.
+2024-12-04 09:52:02,190 - INFO - assuming fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz is an FCIDUMP file.
+2024-12-04 09:52:02,199 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 09:52:02,199 - INFO - instance_data_object_uuid b45cfaee-dd16-4f80-963d-ab0f9cc4dab5 is already in the feature database.  Skipping it!
+2024-12-04 09:52:02,199 - INFO - supporting data file UUID: 6220544f-c707-41a9-ad9a-40ff8ecd9806.
+2024-12-04 09:52:02,199 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o2_cc-pVDZ.6220544f-c707-41a9-ad9a-40ff8ecd9806.chk.
+2024-12-04 09:52:02,199 - INFO - assuming c_o2_cc-pVDZ.6220544f-c707-41a9-ad9a-40ff8ecd9806.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 09:52:02,199 - INFO - task UUID: a091c1a1-bde2-4a83-bf58-5010f7a8e1d4...
+2024-12-04 09:52:02,201 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 09:52:02,201 - INFO - number of orbitals:  90
+2024-12-04 09:52:02,201 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 09:52:02,201 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 09:52:02,201 - INFO - moving on ...
+2024-12-04 09:52:02,201 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
+2024-12-04 09:52:02,201 - INFO - problem_instance UUID: 766ba2da-e72a-4e03-a739-f97269026fc4
+2024-12-04 09:52:02,201 - INFO - problem_instance short name: planted_solution_0011
+2024-12-04 09:52:02,201 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 09:52:02,201 - INFO - task UUID: 0021e256-8e13-42db-839d-e9155e8af82c...
+2024-12-04 09:52:02,202 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 09:52:02,202 - INFO - attempting to process the Hamiltonian...
+2024-12-04 09:52:02,202 - INFO - number of supporting files: 1
+2024-12-04 09:52:02,202 - INFO - supporting data file UUID: befcf6f0-cfcb-49b7-b661-de48ad8a44c8.
+2024-12-04 09:52:02,202 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz.
+2024-12-04 09:52:02,202 - INFO - assuming fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz is an FCIDUMP file.
+2024-12-04 09:52:02,211 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 09:52:02,212 - INFO - instance_data_object_uuid befcf6f0-cfcb-49b7-b661-de48ad8a44c8 is already in the feature database.  Skipping it!
+2024-12-04 09:52:02,212 - INFO - parsing ../problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-04 09:52:02,212 - INFO - problem_instance UUID: 0e393c20-3915-42b9-a8aa-29bf53548269
+2024-12-04 09:52:02,212 - INFO - problem_instance short name: cl2_0
+2024-12-04 09:52:02,212 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 09:52:02,212 - INFO - task UUID: c01649e2-8c5c-4827-a037-1ede2159e558...
+2024-12-04 09:52:02,213 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 09:52:02,213 - INFO - attempting to process the Hamiltonian...
+2024-12-04 09:52:02,213 - INFO - number of supporting files: 2
+2024-12-04 09:52:02,214 - INFO - supporting data file UUID: 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.
+2024-12-04 09:52:02,214 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz.
+2024-12-04 09:52:02,214 - INFO - assuming fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz is an FCIDUMP file.
+2024-12-04 09:52:02,223 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 09:52:02,223 - INFO - instance_data_object_uuid 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52 is already in the feature database.  Skipping it!
+2024-12-04 09:52:02,223 - INFO - supporting data file UUID: 5277b7f4-854c-45a4-a98e-95db9b40c071.
+2024-12-04 09:52:02,223 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk.
+2024-12-04 09:52:02,223 - INFO - assuming cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 09:52:02,224 - INFO - task UUID: 214bb702-d7bc-4141-8cf3-f6979ba0f67a...
+2024-12-04 09:52:02,225 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 09:52:02,225 - INFO - number of orbitals:  118
+2024-12-04 09:52:02,225 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 09:52:02,225 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 09:52:02,225 - INFO - moving on ...
+2024-12-04 09:52:02,225 - INFO - task UUID: 35e4c771-0f4f-4413-b42f-132f1e606cb0...
+2024-12-04 09:52:02,226 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 09:52:02,226 - INFO - attempting to process the Hamiltonian...
+2024-12-04 09:52:02,226 - INFO - number of supporting files: 2
+2024-12-04 09:52:02,226 - INFO - supporting data file UUID: 781d0704-7a95-4183-9c50-cbdbd976884a.
+2024-12-04 09:52:02,227 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVTZ.781d0704-7a95-4183-9c50-cbdbd976884a.gz.
+2024-12-04 09:52:02,227 - INFO - assuming fcidump.cl2_cc-pVTZ.781d0704-7a95-4183-9c50-cbdbd976884a.gz is an FCIDUMP file.
+2024-12-04 09:52:02,237 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 09:52:02,237 - INFO - did NOT find instance_data_object_uuid 781d0704-7a95-4183-9c50-cbdbd976884a in database.
+2024-12-04 09:52:02,237 - INFO - Processing instance_data_object_uuid 781d0704-7a95-4183-9c50-cbdbd976884a ...
+2024-12-04 09:52:02,237 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVTZ.781d0704-7a95-4183-9c50-cbdbd976884a.gz...
+2024-12-04 09:52:02,284 - INFO - Connected (version 2.0, client 0)
+2024-12-04 09:52:02,987 - INFO - Authentication (publickey) successful!
+2024-12-04 09:52:03,013 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-04 09:52:10,438 - INFO - [chan 0] sftp session closed.
+2024-12-04 09:52:10,438 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-04 09:52:10,438 - INFO - decompressing file fcidump.cl2_cc-pVTZ.781d0704-7a95-4183-9c50-cbdbd976884a.gz...
+2024-12-04 09:52:11,237 - INFO - this script has been running for 23.84 hours.
+2024-12-04 09:52:11,237 - INFO - ===============================================
+2024-12-04 09:52:11,237 - INFO - calculating Hamiltonian features...
+2024-12-04 09:52:11,238 - INFO - reading data from fcidump.cl2_cc-pVTZ.781d0704-7a95-4183-9c50-cbdbd976884a
+2024-12-04 09:52:17,775 - INFO - finished reading FCIDUMP data.
+2024-12-04 09:52:17,775 - INFO - data['NORB']: 68
+2024-12-04 09:52:17,775 - INFO - len(data['H1']): 68
+2024-12-04 09:52:17,776 - INFO - ao2mo.restore...
+2024-12-04 09:52:17,838 - INFO - done.
+2024-12-04 09:52:17,838 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-04 09:52:17,838 - INFO - done.
+2024-12-04 09:52:17,838 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-04 10:06:28,161 - INFO - ===============================================
+2024-12-04 10:06:28,165 - INFO - overall start time: 2024-12-04 10:06:28.161794
+2024-12-04 10:06:28,166 - INFO - input directory: ../problem_instances/
+2024-12-04 10:06:28,166 - INFO - Hamiltonian features file: Hamiltonian_features.csv
+2024-12-04 10:06:28,166 - INFO - creating back up file Hamiltonian_features.csv.backup-2024-12-04-10-06.csv.
+2024-12-04 10:06:28,168 - INFO - parsing 82 files in the input directory
+2024-12-04 10:06:28,168 - INFO - file: problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-04 10:06:28,169 - INFO - file: problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json
+2024-12-04 10:06:28,169 - INFO - file: problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json
+2024-12-04 10:06:28,169 - INFO - file: problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
+2024-12-04 10:06:28,169 - INFO - file: problem_instance.benzene.f377cc27-366a-45af-b45a-c8478e4b6199.json
+2024-12-04 10:06:28,169 - INFO - file: problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json
+2024-12-04 10:06:28,169 - INFO - file: problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json
+2024-12-04 10:06:28,169 - INFO - file: problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json
+2024-12-04 10:06:28,169 - INFO - file: problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json
+2024-12-04 10:06:28,169 - INFO - file: problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json
+2024-12-04 10:06:28,169 - INFO - file: problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json
+2024-12-04 10:06:28,169 - INFO - file: problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
+2024-12-04 10:06:28,169 - INFO - file: problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json
+2024-12-04 10:06:28,169 - INFO - file: problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json
+2024-12-04 10:06:28,169 - INFO - file: problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json
+2024-12-04 10:06:28,169 - INFO - file: problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json
+2024-12-04 10:06:28,169 - INFO - file: problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json
+2024-12-04 10:06:28,169 - INFO - file: problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json
+2024-12-04 10:06:28,169 - INFO - file: problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json
+2024-12-04 10:06:28,169 - INFO - file: problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json
+2024-12-04 10:06:28,169 - INFO - file: problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
+2024-12-04 10:06:28,169 - INFO - file: problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json
+2024-12-04 10:06:28,169 - INFO - file: problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
+2024-12-04 10:06:28,169 - INFO - file: problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
+2024-12-04 10:06:28,169 - INFO - file: problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json
+2024-12-04 10:06:28,169 - INFO - file: problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json
+2024-12-04 10:06:28,169 - INFO - file: problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json
+2024-12-04 10:06:28,169 - INFO - file: problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json
+2024-12-04 10:06:28,169 - INFO - file: problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
+2024-12-04 10:06:28,169 - INFO - file: problem_instance.ru_macho.b78a10f2-ce8a-43c0-69ec-4cf666d8e85c.json
+2024-12-04 10:06:28,169 - INFO - file: problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json
+2024-12-04 10:06:28,169 - INFO - file: problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json
+2024-12-04 10:06:28,169 - INFO - file: problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
+2024-12-04 10:06:28,169 - INFO - file: problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json
+2024-12-04 10:06:28,169 - INFO - file: problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json
+2024-12-04 10:06:28,169 - INFO - file: problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json
+2024-12-04 10:06:28,169 - INFO - file: problem_instance.cr_dimer.8ed1a800-a4c6-4bff-a6de-cb220554c42f.json
+2024-12-04 10:06:28,170 - INFO - file: problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json
+2024-12-04 10:06:28,170 - INFO - file: problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json
+2024-12-04 10:06:28,170 - INFO - file: problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json
+2024-12-04 10:06:28,170 - INFO - file: problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
+2024-12-04 10:06:28,170 - INFO - file: problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json
+2024-12-04 10:06:28,170 - INFO - file: problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-04 10:06:28,170 - INFO - file: problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
+2024-12-04 10:06:28,170 - INFO - file: problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json
+2024-12-04 10:06:28,170 - INFO - file: problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json
+2024-12-04 10:06:28,170 - INFO - file: problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
+2024-12-04 10:06:28,170 - INFO - file: problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json
+2024-12-04 10:06:28,170 - INFO - file: problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json
+2024-12-04 10:06:28,170 - INFO - file: problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json
+2024-12-04 10:06:28,170 - INFO - file: problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json
+2024-12-04 10:06:28,170 - INFO - file: problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json
+2024-12-04 10:06:28,170 - INFO - file: problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json
+2024-12-04 10:06:28,170 - INFO - file: problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json
+2024-12-04 10:06:28,170 - INFO - file: problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
+2024-12-04 10:06:28,170 - INFO - file: problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json
+2024-12-04 10:06:28,170 - INFO - file: problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json
+2024-12-04 10:06:28,170 - INFO - file: problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
+2024-12-04 10:06:28,170 - INFO - file: problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json
+2024-12-04 10:06:28,170 - INFO - file: problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json
+2024-12-04 10:06:28,170 - INFO - file: problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
+2024-12-04 10:06:28,170 - INFO - file: problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json
+2024-12-04 10:06:28,170 - INFO - file: problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json
+2024-12-04 10:06:28,170 - INFO - file: problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json
+2024-12-04 10:06:28,170 - INFO - file: problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json
+2024-12-04 10:06:28,170 - INFO - file: problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-04 10:06:28,170 - INFO - file: problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json
+2024-12-04 10:06:28,170 - INFO - file: problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json
+2024-12-04 10:06:28,170 - INFO - file: problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json
+2024-12-04 10:06:28,170 - INFO - file: problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json
+2024-12-04 10:06:28,170 - INFO - file: problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json
+2024-12-04 10:06:28,170 - INFO - file: problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
+2024-12-04 10:06:28,170 - INFO - file: problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json
+2024-12-04 10:06:28,171 - INFO - file: problem_instance.ozone.9560107e-f1ad-4480-aa51-ef03edda6e19.json
+2024-12-04 10:06:28,171 - INFO - file: problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json
+2024-12-04 10:06:28,171 - INFO - file: problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json
+2024-12-04 10:06:28,171 - INFO - file: problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
+2024-12-04 10:06:28,171 - INFO - file: problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
+2024-12-04 10:06:28,171 - INFO - file: problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
+2024-12-04 10:06:28,171 - INFO - file: problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json
+2024-12-04 10:06:28,171 - INFO - file: problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
+2024-12-04 10:06:28,171 - INFO - file: problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json
+2024-12-04 10:06:28,184 - INFO - parsing ../problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-04 10:06:28,185 - INFO - problem_instance UUID: c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7
+2024-12-04 10:06:28,185 - INFO - problem_instance short name: Sc_1
+2024-12-04 10:06:28,185 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,185 - INFO - task UUID: ca6f7678-0952-4fe4-83fe-c4455a682132...
+2024-12-04 10:06:28,187 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,191 - INFO - number of orbitals:  54
+2024-12-04 10:06:28,191 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,191 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,191 - INFO - moving on ...
+2024-12-04 10:06:28,191 - INFO - task UUID: 10119019-eea2-45c9-a748-e206780c4235...
+2024-12-04 10:06:28,193 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,193 - INFO - number of orbitals:  135
+2024-12-04 10:06:28,193 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,193 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,193 - INFO - moving on ...
+2024-12-04 10:06:28,193 - INFO - task UUID: 78d5e5ba-0b2c-4cfe-92c5-f1c749150015...
+2024-12-04 10:06:28,194 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,195 - INFO - number of orbitals:  88
+2024-12-04 10:06:28,195 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,195 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,195 - INFO - moving on ...
+2024-12-04 10:06:28,195 - INFO - parsing ../problem_instances/problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json
+2024-12-04 10:06:28,196 - INFO - problem_instance UUID: 02a8c4e9-9d15-4742-b4cc-7f47f69da0e5
+2024-12-04 10:06:28,196 - INFO - problem_instance short name: Cr_1
+2024-12-04 10:06:28,196 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,196 - INFO - task UUID: b24b71b9-971a-4aca-9fc0-7198d16ca9ed...
+2024-12-04 10:06:28,197 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,197 - INFO - number of orbitals:  54
+2024-12-04 10:06:28,197 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,197 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,197 - INFO - moving on ...
+2024-12-04 10:06:28,197 - INFO - task UUID: e604a906-55fa-4b3f-bf17-c24a30312b84...
+2024-12-04 10:06:28,198 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,198 - INFO - number of orbitals:  135
+2024-12-04 10:06:28,198 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,198 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,198 - INFO - moving on ...
+2024-12-04 10:06:28,198 - INFO - task UUID: f4b120e9-acd0-4c7c-89e2-cc082f52f5cf...
+2024-12-04 10:06:28,199 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,200 - INFO - number of orbitals:  88
+2024-12-04 10:06:28,200 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,200 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,200 - INFO - moving on ...
+2024-12-04 10:06:28,200 - INFO - parsing ../problem_instances/problem_instance.ru_macho.b78a10f2-ce8a-43c0-69ec-4cf666d8e85c.json
+2024-12-04 10:06:28,204 - INFO - problem_instance UUID: b78a10f2-ce8a-43c0-69ec-4cf666d8e85c
+2024-12-04 10:06:28,204 - INFO - problem_instance short name: ru_macho
+2024-12-04 10:06:28,204 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,204 - INFO - task UUID: 4357d5bb-ed2b-466a-947b-e868afb81d3d...
+2024-12-04 10:06:28,204 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,205 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,205 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,206 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,211 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:28,211 - INFO - number of supporting files: 1
+2024-12-04 10:06:28,211 - INFO - supporting data file UUID: 1dc29784-ab7f-45a1-9821-31fea4363d74.
+2024-12-04 10:06:28,212 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz.
+2024-12-04 10:06:28,212 - INFO - assuming fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz is an FCIDUMP file.
+2024-12-04 10:06:28,230 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:28,230 - INFO - instance_data_object_uuid 1dc29784-ab7f-45a1-9821-31fea4363d74 is already in the feature database.  Skipping it!
+2024-12-04 10:06:28,231 - INFO - task UUID: b164af91-a758-445c-8e78-610ffd2ad795...
+2024-12-04 10:06:28,231 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,231 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,231 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,233 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,234 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:28,234 - INFO - number of supporting files: 1
+2024-12-04 10:06:28,234 - INFO - supporting data file UUID: 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.
+2024-12-04 10:06:28,234 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz.
+2024-12-04 10:06:28,234 - INFO - assuming fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz is an FCIDUMP file.
+2024-12-04 10:06:28,248 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:28,249 - INFO - instance_data_object_uuid 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:28,249 - INFO - task UUID: 28bd4997-c04c-4914-9984-0101713041fe...
+2024-12-04 10:06:28,249 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,249 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,249 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,251 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,252 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:28,252 - INFO - number of supporting files: 1
+2024-12-04 10:06:28,252 - INFO - supporting data file UUID: 587f69a8-4295-4d6d-811e-0eacfbc5f6dd.
+2024-12-04 10:06:28,252 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz.
+2024-12-04 10:06:28,252 - INFO - assuming fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz is an FCIDUMP file.
+2024-12-04 10:06:28,266 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:28,266 - INFO - instance_data_object_uuid 587f69a8-4295-4d6d-811e-0eacfbc5f6dd is already in the feature database.  Skipping it!
+2024-12-04 10:06:28,267 - INFO - task UUID: dcf2b441-b297-4a89-ae18-5778ec2d674d...
+2024-12-04 10:06:28,267 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,267 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,267 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,269 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,270 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:28,270 - INFO - number of supporting files: 1
+2024-12-04 10:06:28,270 - INFO - supporting data file UUID: 46aea10c-d57f-4133-9837-3c57d474d9a2.
+2024-12-04 10:06:28,270 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz.
+2024-12-04 10:06:28,270 - INFO - assuming fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz is an FCIDUMP file.
+2024-12-04 10:06:28,284 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:28,285 - INFO - instance_data_object_uuid 46aea10c-d57f-4133-9837-3c57d474d9a2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:28,285 - INFO - task UUID: 6346b7fe-a4a5-4b10-a79b-706d4339923e...
+2024-12-04 10:06:28,285 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,285 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,285 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,287 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,288 - INFO - number of orbitals:  33
+2024-12-04 10:06:28,288 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,288 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,288 - INFO - moving on ...
+2024-12-04 10:06:28,288 - INFO - task UUID: 68db6781-dd54-43c4-b667-7b754c4d5cdb...
+2024-12-04 10:06:28,288 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,288 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,288 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,290 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,290 - INFO - number of orbitals:  23
+2024-12-04 10:06:28,290 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,291 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,291 - INFO - moving on ...
+2024-12-04 10:06:28,291 - INFO - task UUID: d3ecd428-ee03-4d8b-aa14-af4d935781ed...
+2024-12-04 10:06:28,291 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,291 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,291 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,292 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,293 - INFO - number of orbitals:  45
+2024-12-04 10:06:28,293 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,293 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,293 - INFO - moving on ...
+2024-12-04 10:06:28,293 - INFO - task UUID: 89253c8f-0f01-4046-a138-1bada22f0a6a...
+2024-12-04 10:06:28,293 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,293 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,293 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,295 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,295 - INFO - number of orbitals:  21
+2024-12-04 10:06:28,296 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,296 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,296 - INFO - moving on ...
+2024-12-04 10:06:28,296 - INFO - task UUID: 842d2152-2f91-4dce-b088-7ed26afb2381...
+2024-12-04 10:06:28,296 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,296 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,296 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,297 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,298 - INFO - number of orbitals:  42
+2024-12-04 10:06:28,298 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,298 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,298 - INFO - moving on ...
+2024-12-04 10:06:28,298 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
+2024-12-04 10:06:28,300 - INFO - problem_instance UUID: 8db449b1-265b-4a66-b965-a2b4833a88d1
+2024-12-04 10:06:28,300 - INFO - problem_instance short name: planted_solution_0009
+2024-12-04 10:06:28,300 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,300 - INFO - task UUID: 8f373cb0-952d-48c6-a871-8a10e52e7c19...
+2024-12-04 10:06:28,302 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,302 - INFO - number of orbitals:  69
+2024-12-04 10:06:28,302 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,302 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,302 - INFO - moving on ...
+2024-12-04 10:06:28,302 - INFO - parsing ../problem_instances/problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json
+2024-12-04 10:06:28,303 - INFO - problem_instance UUID: 208f2e50-2b56-4e72-815a-cba5cec1264c
+2024-12-04 10:06:28,303 - INFO - problem_instance short name: h2_s_0
+2024-12-04 10:06:28,303 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,303 - INFO - task UUID: f2f09d9f-8328-4d4a-ba91-089f9e56bf0d...
+2024-12-04 10:06:28,305 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,305 - INFO - number of orbitals:  28
+2024-12-04 10:06:28,305 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,305 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,305 - INFO - moving on ...
+2024-12-04 10:06:28,305 - INFO - task UUID: 3d5186f9-82b3-4de0-9bc1-242d7bdb678a...
+2024-12-04 10:06:28,307 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,307 - INFO - number of orbitals:  119
+2024-12-04 10:06:28,307 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,307 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,307 - INFO - moving on ...
+2024-12-04 10:06:28,307 - INFO - task UUID: ec0baf59-05f5-49df-b5e5-8f887d822a10...
+2024-12-04 10:06:28,308 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,309 - INFO - number of orbitals:  62
+2024-12-04 10:06:28,309 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,309 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,309 - INFO - moving on ...
+2024-12-04 10:06:28,309 - INFO - parsing ../problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json
+2024-12-04 10:06:28,310 - INFO - problem_instance UUID: b8fe08a4-82fe-4636-9812-b1e0666f95b5
+2024-12-04 10:06:28,310 - INFO - problem_instance short name: Cr_0
+2024-12-04 10:06:28,310 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,310 - INFO - task UUID: 5d85532e-9116-48a1-9810-7925c9ed9c57...
+2024-12-04 10:06:28,311 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,312 - INFO - number of orbitals:  54
+2024-12-04 10:06:28,312 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,312 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,312 - INFO - moving on ...
+2024-12-04 10:06:28,312 - INFO - task UUID: 35b59fd4-e046-4d69-ba52-4b94a7777ac3...
+2024-12-04 10:06:28,313 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,314 - INFO - number of orbitals:  88
+2024-12-04 10:06:28,314 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,314 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,314 - INFO - moving on ...
+2024-12-04 10:06:28,314 - INFO - parsing ../problem_instances/problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json
+2024-12-04 10:06:28,315 - INFO - problem_instance UUID: 6d355019-13aa-41fc-a530-31d5f968ba22
+2024-12-04 10:06:28,315 - INFO - problem_instance short name: li_h_0
+2024-12-04 10:06:28,315 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,315 - INFO - task UUID: 92917287-d937-410c-bb70-c1f34224fab7...
+2024-12-04 10:06:28,316 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,317 - INFO - number of orbitals:  19
+2024-12-04 10:06:28,317 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,317 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,317 - INFO - moving on ...
+2024-12-04 10:06:28,317 - INFO - task UUID: 13b4bdcc-1cef-419a-92b1-156febff71d4...
+2024-12-04 10:06:28,318 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,319 - INFO - number of orbitals:  85
+2024-12-04 10:06:28,319 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,319 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,319 - INFO - moving on ...
+2024-12-04 10:06:28,319 - INFO - task UUID: d15db194-aa2d-4de9-8f86-fcffeb82f38b...
+2024-12-04 10:06:28,320 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,320 - INFO - number of orbitals:  44
+2024-12-04 10:06:28,321 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,321 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,321 - INFO - moving on ...
+2024-12-04 10:06:28,321 - INFO - parsing ../problem_instances/problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json
+2024-12-04 10:06:28,325 - INFO - problem_instance UUID: 0c1dfb55-f021-409a-80b1-79c8c2908095
+2024-12-04 10:06:28,325 - INFO - problem_instance short name: si2_h6_0
+2024-12-04 10:06:28,325 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,325 - INFO - task UUID: 109f95c5-8561-458c-8f41-72be596b87e6...
+2024-12-04 10:06:28,326 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,327 - INFO - number of orbitals:  66
+2024-12-04 10:06:28,327 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,327 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,327 - INFO - moving on ...
+2024-12-04 10:06:28,327 - INFO - parsing ../problem_instances/problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json
+2024-12-04 10:06:28,328 - INFO - problem_instance UUID: 586ce6a9-1876-459e-9b6c-be8bb1c4d1a5
+2024-12-04 10:06:28,328 - INFO - problem_instance short name: h_cl_0
+2024-12-04 10:06:28,328 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,328 - INFO - task UUID: fa3bc2a8-8067-4088-909a-2ddfa655ebfb...
+2024-12-04 10:06:28,330 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,330 - INFO - number of orbitals:  23
+2024-12-04 10:06:28,330 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,330 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,330 - INFO - moving on ...
+2024-12-04 10:06:28,330 - INFO - task UUID: 8f39fc4f-91dc-4f67-ab5c-00e8ffc866c4...
+2024-12-04 10:06:28,332 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,332 - INFO - number of orbitals:  89
+2024-12-04 10:06:28,332 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,332 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,332 - INFO - moving on ...
+2024-12-04 10:06:28,333 - INFO - task UUID: f0637f33-3c53-4f01-8cf7-cfd9c6f39a51...
+2024-12-04 10:06:28,334 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,334 - INFO - number of orbitals:  48
+2024-12-04 10:06:28,334 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,334 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,335 - INFO - moving on ...
+2024-12-04 10:06:28,335 - INFO - parsing ../problem_instances/problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json
+2024-12-04 10:06:28,336 - INFO - problem_instance UUID: 9bd9cde6-6daa-441a-984e-ae1c1c051e91
+2024-12-04 10:06:28,336 - INFO - problem_instance short name: n2_0
+2024-12-04 10:06:28,336 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,336 - INFO - task UUID: b9c35349-927d-47d5-8e0c-e054bbf4e4e0...
+2024-12-04 10:06:28,337 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,338 - INFO - number of orbitals:  28
+2024-12-04 10:06:28,338 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,338 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,338 - INFO - moving on ...
+2024-12-04 10:06:28,338 - INFO - task UUID: 9eed79e4-b195-4474-b280-fe9166a7a241...
+2024-12-04 10:06:28,339 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,340 - INFO - number of orbitals:  110
+2024-12-04 10:06:28,340 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,340 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,340 - INFO - moving on ...
+2024-12-04 10:06:28,340 - INFO - task UUID: 666185aa-b65d-4f73-8846-ae9693388d9d...
+2024-12-04 10:06:28,341 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,341 - INFO - number of orbitals:  60
+2024-12-04 10:06:28,342 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,342 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,342 - INFO - moving on ...
+2024-12-04 10:06:28,342 - INFO - parsing ../problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json
+2024-12-04 10:06:28,343 - INFO - problem_instance UUID: a0a07bfe-aac2-4d61-9425-009953899b3b
+2024-12-04 10:06:28,343 - INFO - problem_instance short name: si_h2_singlet_0
+2024-12-04 10:06:28,343 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,343 - INFO - task UUID: 240f7830-f4e1-4301-b0af-ab8936851796...
+2024-12-04 10:06:28,344 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,345 - INFO - number of orbitals:  28
+2024-12-04 10:06:28,345 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,345 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,345 - INFO - moving on ...
+2024-12-04 10:06:28,345 - INFO - task UUID: 50de76ad-110a-4c09-836a-64cc60c87f9a...
+2024-12-04 10:06:28,346 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,347 - INFO - number of orbitals:  119
+2024-12-04 10:06:28,347 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,347 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,347 - INFO - moving on ...
+2024-12-04 10:06:28,347 - INFO - task UUID: 5e1dcd34-1373-4f34-b9df-d738a8cf4db6...
+2024-12-04 10:06:28,348 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,348 - INFO - number of orbitals:  62
+2024-12-04 10:06:28,349 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,349 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,349 - INFO - moving on ...
+2024-12-04 10:06:28,349 - INFO - parsing ../problem_instances/problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
+2024-12-04 10:06:28,350 - INFO - problem_instance UUID: a8895776-3583-4884-fbc7-d6f9df21a7ac
+2024-12-04 10:06:28,350 - INFO - problem_instance short name: fe_red
+2024-12-04 10:06:28,350 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,350 - INFO - task UUID: 4970c526-817f-4c04-8d7e-797526d5948d...
+2024-12-04 10:06:28,350 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,350 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,350 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,352 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,353 - INFO - number of orbitals:  45
+2024-12-04 10:06:28,353 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,353 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,353 - INFO - moving on ...
+2024-12-04 10:06:28,353 - INFO - task UUID: d27fb590-4e90-4d5a-bdb8-37fbf22f528b...
+2024-12-04 10:06:28,353 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,353 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,353 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,355 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,356 - INFO - number of orbitals:  53
+2024-12-04 10:06:28,356 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,356 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,356 - INFO - moving on ...
+2024-12-04 10:06:28,356 - INFO - task UUID: a7cd2501-2f67-4fcd-b428-f6620f3596fe...
+2024-12-04 10:06:28,356 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,356 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,356 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,358 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,358 - INFO - number of orbitals:  58
+2024-12-04 10:06:28,359 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,359 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,359 - INFO - moving on ...
+2024-12-04 10:06:28,359 - INFO - task UUID: d3bcc63c-57ad-4346-8290-e36447186440...
+2024-12-04 10:06:28,359 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,359 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,359 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,360 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,361 - INFO - number of orbitals:  44
+2024-12-04 10:06:28,361 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,361 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,361 - INFO - moving on ...
+2024-12-04 10:06:28,361 - INFO - task UUID: 41907f9f-923d-49e3-80a9-519962110ae7...
+2024-12-04 10:06:28,362 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,362 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,362 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,363 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,364 - INFO - number of orbitals:  54
+2024-12-04 10:06:28,364 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,364 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,364 - INFO - moving on ...
+2024-12-04 10:06:28,364 - INFO - task UUID: ad9ceeaf-d7be-46b7-95a9-15bfd33f5022...
+2024-12-04 10:06:28,364 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,365 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,365 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,366 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,367 - INFO - number of orbitals:  55
+2024-12-04 10:06:28,367 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,367 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,367 - INFO - moving on ...
+2024-12-04 10:06:28,367 - INFO - task UUID: adecdd92-73c7-416d-90da-b7a3da7ed50b...
+2024-12-04 10:06:28,367 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,367 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,367 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,368 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,368 - INFO - number of orbitals:  44
+2024-12-04 10:06:28,368 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,368 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,368 - INFO - moving on ...
+2024-12-04 10:06:28,369 - INFO - task UUID: 03c70feb-49b8-4113-831a-05e3ae55c66b...
+2024-12-04 10:06:28,369 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,369 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,369 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,370 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,370 - INFO - number of orbitals:  54
+2024-12-04 10:06:28,370 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,370 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,370 - INFO - moving on ...
+2024-12-04 10:06:28,370 - INFO - task UUID: 0e936335-6370-4587-92f0-02eafaf650ed...
+2024-12-04 10:06:28,370 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,370 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,370 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,371 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,372 - INFO - number of orbitals:  55
+2024-12-04 10:06:28,372 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,372 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,372 - INFO - moving on ...
+2024-12-04 10:06:28,372 - INFO - parsing ../problem_instances/problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json
+2024-12-04 10:06:28,373 - INFO - problem_instance UUID: ea2e13c5-6d80-466e-bd6b-6289e10ed82b
+2024-12-04 10:06:28,373 - INFO - problem_instance short name: h_o_cl_0
+2024-12-04 10:06:28,373 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,373 - INFO - task UUID: bd44e482-057d-42c3-a052-cbd952fa8025...
+2024-12-04 10:06:28,374 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,375 - INFO - number of orbitals:  37
+2024-12-04 10:06:28,375 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,375 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,375 - INFO - moving on ...
+2024-12-04 10:06:28,375 - INFO - task UUID: fea4b4a2-64a1-45c3-a760-83aec702bdca...
+2024-12-04 10:06:28,376 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,376 - INFO - number of orbitals:  78
+2024-12-04 10:06:28,376 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,376 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,376 - INFO - moving on ...
+2024-12-04 10:06:28,376 - INFO - parsing ../problem_instances/problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json
+2024-12-04 10:06:28,377 - INFO - problem_instance UUID: 886ad5bf-d487-48c8-b08c-c9f82b84ed5d
+2024-12-04 10:06:28,377 - INFO - problem_instance short name: CuO_0
+2024-12-04 10:06:28,377 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,377 - INFO - task UUID: 37e1f17b-384d-423d-860b-c75b9dcff951...
+2024-12-04 10:06:28,378 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,378 - INFO - number of orbitals:  76
+2024-12-04 10:06:28,378 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,378 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,378 - INFO - moving on ...
+2024-12-04 10:06:28,378 - INFO - parsing ../problem_instances/problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json
+2024-12-04 10:06:28,379 - INFO - problem_instance UUID: 9823b0dd-87b6-4793-9741-e8cbcf2b50c0
+2024-12-04 10:06:28,379 - INFO - problem_instance short name: Ti_1
+2024-12-04 10:06:28,379 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,379 - INFO - task UUID: 2cd76a23-0514-458a-b588-94e2d10564d3...
+2024-12-04 10:06:28,380 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,380 - INFO - number of orbitals:  54
+2024-12-04 10:06:28,380 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,380 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,380 - INFO - moving on ...
+2024-12-04 10:06:28,380 - INFO - task UUID: c7049602-5460-4277-8148-d9c66012f8f0...
+2024-12-04 10:06:28,381 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,381 - INFO - number of orbitals:  88
+2024-12-04 10:06:28,382 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,382 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,382 - INFO - moving on ...
+2024-12-04 10:06:28,382 - INFO - parsing ../problem_instances/problem_instance.ozone.9560107e-f1ad-4480-aa51-ef03edda6e19.json
+2024-12-04 10:06:28,383 - INFO - problem_instance UUID: 9560107e-f1ad-4480-aa51-ef03edda6e19
+2024-12-04 10:06:28,383 - INFO - problem_instance short name: ozone
+2024-12-04 10:06:28,383 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,383 - INFO - task UUID: 881f5275-83eb-470c-80fe-eebb7ced30e9...
+2024-12-04 10:06:28,383 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,383 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,383 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,384 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,384 - INFO - number of orbitals:  42
+2024-12-04 10:06:28,384 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,384 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,384 - INFO - moving on ...
+2024-12-04 10:06:28,385 - INFO - task UUID: e0de65ed-e45e-46e0-a57b-c6ad4efbdafe...
+2024-12-04 10:06:28,385 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,385 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,385 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,386 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,386 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:28,386 - INFO - number of supporting files: 1
+2024-12-04 10:06:28,386 - INFO - supporting data file UUID: 598f7475-c056-4a46-8d20-5159c73e5d02.
+2024-12-04 10:06:28,386 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz.
+2024-12-04 10:06:28,386 - INFO - assuming FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz is an FCIDUMP file.
+2024-12-04 10:06:28,396 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:28,396 - INFO - instance_data_object_uuid 598f7475-c056-4a46-8d20-5159c73e5d02 is already in the feature database.  Skipping it!
+2024-12-04 10:06:28,396 - INFO - task UUID: 6918e02b-1e04-40bf-a800-1c9ed100d261...
+2024-12-04 10:06:28,396 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,396 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,396 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,398 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,398 - INFO - number of orbitals:  90
+2024-12-04 10:06:28,398 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,398 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,398 - INFO - moving on ...
+2024-12-04 10:06:28,398 - INFO - task UUID: a2ad41b8-37bb-44e1-be3e-df1052952e9c...
+2024-12-04 10:06:28,398 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,398 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,399 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,400 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,400 - INFO - number of orbitals:  42
+2024-12-04 10:06:28,400 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,400 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,400 - INFO - moving on ...
+2024-12-04 10:06:28,400 - INFO - task UUID: b4968ccd-6711-4173-8f80-f16094b3e0cd...
+2024-12-04 10:06:28,400 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,400 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,400 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,401 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,402 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:28,402 - INFO - number of supporting files: 1
+2024-12-04 10:06:28,402 - INFO - supporting data file UUID: 93698b08-3188-4961-b551-50ac2c1e62b3.
+2024-12-04 10:06:28,402 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz.
+2024-12-04 10:06:28,402 - INFO - assuming FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz is an FCIDUMP file.
+2024-12-04 10:06:28,412 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:28,412 - INFO - instance_data_object_uuid 93698b08-3188-4961-b551-50ac2c1e62b3 is already in the feature database.  Skipping it!
+2024-12-04 10:06:28,412 - INFO - task UUID: ee2925f1-a302-4c21-b33c-5cb30b10270f...
+2024-12-04 10:06:28,412 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,412 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,412 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,413 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,414 - INFO - number of orbitals:  90
+2024-12-04 10:06:28,414 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,414 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,414 - INFO - moving on ...
+2024-12-04 10:06:28,414 - INFO - parsing ../problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json
+2024-12-04 10:06:28,415 - INFO - problem_instance UUID: 674b572a-3d6d-4418-8cc2-4755d90367ee
+2024-12-04 10:06:28,415 - INFO - problem_instance short name: h3_c_s_h_0
+2024-12-04 10:06:28,415 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,415 - INFO - task UUID: ff159145-fd97-486b-bf16-fc766b362ea3...
+2024-12-04 10:06:28,416 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,416 - INFO - number of orbitals:  52
+2024-12-04 10:06:28,416 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,416 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,416 - INFO - moving on ...
+2024-12-04 10:06:28,417 - INFO - parsing ../problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json
+2024-12-04 10:06:28,418 - INFO - problem_instance UUID: 7ca1486c-06a5-47c1-b8ab-eab491ffc68b
+2024-12-04 10:06:28,418 - INFO - problem_instance short name: c_h2_singlet_0
+2024-12-04 10:06:28,418 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,418 - INFO - task UUID: 5f0ac7ac-1dcc-46a6-bfa0-6e76c73a0bdd...
+2024-12-04 10:06:28,419 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,419 - INFO - number of orbitals:  24
+2024-12-04 10:06:28,419 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,419 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,419 - INFO - moving on ...
+2024-12-04 10:06:28,419 - INFO - task UUID: 6a16e45d-545d-4827-9617-3c83fb323a97...
+2024-12-04 10:06:28,420 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,420 - INFO - number of orbitals:  115
+2024-12-04 10:06:28,420 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,420 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,420 - INFO - moving on ...
+2024-12-04 10:06:28,420 - INFO - task UUID: 8fa0ddcf-9b98-4144-8250-522f38c28b02...
+2024-12-04 10:06:28,421 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,422 - INFO - number of orbitals:  58
+2024-12-04 10:06:28,422 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,422 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,422 - INFO - moving on ...
+2024-12-04 10:06:28,422 - INFO - parsing ../problem_instances/problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json
+2024-12-04 10:06:28,423 - INFO - problem_instance UUID: 8846a90e-96cb-4bc3-ad06-5388212f728e
+2024-12-04 10:06:28,423 - INFO - problem_instance short name: h_c_n_0
+2024-12-04 10:06:28,423 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,423 - INFO - task UUID: 94db0c2c-89f6-4c3d-b886-a3a6a2bdad1d...
+2024-12-04 10:06:28,424 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,424 - INFO - number of orbitals:  33
+2024-12-04 10:06:28,424 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,424 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,424 - INFO - moving on ...
+2024-12-04 10:06:28,424 - INFO - task UUID: c5ef4702-fc8d-4168-b594-8d5872fdb523...
+2024-12-04 10:06:28,425 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,425 - INFO - number of orbitals:  74
+2024-12-04 10:06:28,425 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,425 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,425 - INFO - moving on ...
+2024-12-04 10:06:28,425 - INFO - parsing ../problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-04 10:06:28,426 - INFO - problem_instance UUID: 0e393c20-3915-42b9-a8aa-29bf53548269
+2024-12-04 10:06:28,426 - INFO - problem_instance short name: cl2_0
+2024-12-04 10:06:28,426 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,426 - INFO - task UUID: c01649e2-8c5c-4827-a037-1ede2159e558...
+2024-12-04 10:06:28,427 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,427 - INFO - number of orbitals:  36
+2024-12-04 10:06:28,427 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,427 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,427 - INFO - moving on ...
+2024-12-04 10:06:28,427 - INFO - task UUID: 214bb702-d7bc-4141-8cf3-f6979ba0f67a...
+2024-12-04 10:06:28,428 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,428 - INFO - number of orbitals:  118
+2024-12-04 10:06:28,429 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,429 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,429 - INFO - moving on ...
+2024-12-04 10:06:28,429 - INFO - task UUID: 35e4c771-0f4f-4413-b42f-132f1e606cb0...
+2024-12-04 10:06:28,430 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,430 - INFO - number of orbitals:  68
+2024-12-04 10:06:28,430 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,430 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,430 - INFO - moving on ...
+2024-12-04 10:06:28,430 - INFO - parsing ../problem_instances/problem_instance.cr_dimer.8ed1a800-a4c6-4bff-a6de-cb220554c42f.json
+2024-12-04 10:06:28,431 - INFO - problem_instance UUID: 8ed1a800-a4c6-4bff-a6de-cb220554c42f
+2024-12-04 10:06:28,431 - INFO - problem_instance short name: cr_dimer
+2024-12-04 10:06:28,431 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,431 - INFO - task UUID: 9030e9c9-0323-413c-a98e-aba16b180ba7...
+2024-12-04 10:06:28,431 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,431 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,431 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,432 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,433 - INFO - number of orbitals:  18
+2024-12-04 10:06:28,433 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,433 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,433 - INFO - moving on ...
+2024-12-04 10:06:28,433 - INFO - task UUID: c7c653b0-4440-4a36-a66b-8b81a9a351c7...
+2024-12-04 10:06:28,433 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,433 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,433 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,434 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,435 - INFO - number of orbitals:  26
+2024-12-04 10:06:28,435 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,435 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,435 - INFO - moving on ...
+2024-12-04 10:06:28,435 - INFO - task UUID: 82f35801-6276-4090-a9aa-b821d94708d4...
+2024-12-04 10:06:28,435 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,435 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,435 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,436 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,436 - INFO - number of orbitals:  68
+2024-12-04 10:06:28,436 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,436 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,437 - INFO - moving on ...
+2024-12-04 10:06:28,437 - INFO - task UUID: 362386c9-f0c2-483e-a64d-52208ab9bbc1...
+2024-12-04 10:06:28,437 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,437 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,437 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,438 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,438 - INFO - number of orbitals:  76
+2024-12-04 10:06:28,438 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,438 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,438 - INFO - moving on ...
+2024-12-04 10:06:28,438 - INFO - task UUID: 61ad4cfe-b057-4dd8-bd06-ed56347745c1...
+2024-12-04 10:06:28,438 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,439 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,439 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,440 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,440 - INFO - number of orbitals:  18
+2024-12-04 10:06:28,440 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,440 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,440 - INFO - moving on ...
+2024-12-04 10:06:28,440 - INFO - task UUID: fc25a232-d249-4e1c-a9ec-360cab33f779...
+2024-12-04 10:06:28,440 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,440 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,440 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,441 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,442 - INFO - number of orbitals:  26
+2024-12-04 10:06:28,442 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,442 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,442 - INFO - moving on ...
+2024-12-04 10:06:28,442 - INFO - task UUID: b99ec02f-b46a-43fe-8a87-1b3286e072d8...
+2024-12-04 10:06:28,442 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,442 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,442 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,443 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,443 - INFO - number of orbitals:  68
+2024-12-04 10:06:28,444 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,444 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,444 - INFO - moving on ...
+2024-12-04 10:06:28,444 - INFO - task UUID: 8874bf11-f594-41df-b8a0-d2a7441904a1...
+2024-12-04 10:06:28,444 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,444 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,444 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,445 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,445 - INFO - number of orbitals:  76
+2024-12-04 10:06:28,445 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,445 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,445 - INFO - moving on ...
+2024-12-04 10:06:28,445 - INFO - task UUID: 202e6184-1e7d-4c02-a82a-f588b6abf809...
+2024-12-04 10:06:28,445 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,445 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,445 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,446 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,447 - INFO - number of orbitals:  18
+2024-12-04 10:06:28,447 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,447 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,447 - INFO - moving on ...
+2024-12-04 10:06:28,447 - INFO - task UUID: 7c8f0a36-cda5-4b33-bb46-4e58a15b37a1...
+2024-12-04 10:06:28,447 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,447 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,447 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,448 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,449 - INFO - number of orbitals:  26
+2024-12-04 10:06:28,449 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,449 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,449 - INFO - moving on ...
+2024-12-04 10:06:28,449 - INFO - task UUID: cbab5937-5e2f-4f3f-819e-ede8b66d7238...
+2024-12-04 10:06:28,449 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,449 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,449 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,450 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,450 - INFO - number of orbitals:  68
+2024-12-04 10:06:28,450 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,450 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,450 - INFO - moving on ...
+2024-12-04 10:06:28,450 - INFO - task UUID: c28e09e1-5983-42f7-9ecb-b271438ebcc8...
+2024-12-04 10:06:28,450 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,451 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,451 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,452 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,452 - INFO - number of orbitals:  76
+2024-12-04 10:06:28,452 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,452 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,452 - INFO - moving on ...
+2024-12-04 10:06:28,452 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
+2024-12-04 10:06:28,454 - INFO - problem_instance UUID: e0adafc5-789e-43e6-8f9e-e718da28de3a
+2024-12-04 10:06:28,454 - INFO - problem_instance short name: planted_solution_0004
+2024-12-04 10:06:28,454 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,454 - INFO - task UUID: c9809448-2f3d-40d4-858d-6288a4703af4...
+2024-12-04 10:06:28,455 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,455 - INFO - number of orbitals:  70
+2024-12-04 10:06:28,455 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,455 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,455 - INFO - moving on ...
+2024-12-04 10:06:28,455 - INFO - parsing ../problem_instances/problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json
+2024-12-04 10:06:28,456 - INFO - problem_instance UUID: c1e4c7dd-2dc4-4dd0-889d-fb34f602965a
+2024-12-04 10:06:28,456 - INFO - problem_instance short name: Ti_0
+2024-12-04 10:06:28,456 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,456 - INFO - task UUID: ab61c91a-68ea-401f-a3ad-392e83ee802e...
+2024-12-04 10:06:28,457 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,457 - INFO - number of orbitals:  54
+2024-12-04 10:06:28,457 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,457 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,457 - INFO - moving on ...
+2024-12-04 10:06:28,457 - INFO - task UUID: 0c023ffe-8453-4f5f-b29e-7863589fb191...
+2024-12-04 10:06:28,458 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,458 - INFO - number of orbitals:  88
+2024-12-04 10:06:28,458 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,458 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,458 - INFO - moving on ...
+2024-12-04 10:06:28,458 - INFO - parsing ../problem_instances/problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
+2024-12-04 10:06:28,460 - INFO - problem_instance UUID: 7213642b-5f16-48be-d5e5-2bc42ebb8526
+2024-12-04 10:06:28,460 - INFO - problem_instance short name: ru_mono
+2024-12-04 10:06:28,460 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,460 - INFO - task UUID: 5509795a-90ce-45d6-b03d-db956a5da5b2...
+2024-12-04 10:06:28,460 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,460 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,460 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,461 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,462 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:28,462 - INFO - number of supporting files: 1
+2024-12-04 10:06:28,462 - INFO - supporting data file UUID: cb60079d-5a30-4e3a-89d5-dbe95822df5e.
+2024-12-04 10:06:28,462 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz.
+2024-12-04 10:06:28,462 - INFO - assuming fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz is an FCIDUMP file.
+2024-12-04 10:06:28,472 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:28,472 - INFO - instance_data_object_uuid cb60079d-5a30-4e3a-89d5-dbe95822df5e is already in the feature database.  Skipping it!
+2024-12-04 10:06:28,472 - INFO - task UUID: bc3520b5-bf25-4a43-892c-8d7e9a690fe2...
+2024-12-04 10:06:28,472 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,472 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,472 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,473 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,474 - INFO - number of orbitals:  34
+2024-12-04 10:06:28,474 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,474 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,474 - INFO - moving on ...
+2024-12-04 10:06:28,474 - INFO - task UUID: d937e005-3688-4138-9465-426798087395...
+2024-12-04 10:06:28,474 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,474 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,474 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,475 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,476 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:28,476 - INFO - number of supporting files: 1
+2024-12-04 10:06:28,476 - INFO - supporting data file UUID: 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.
+2024-12-04 10:06:28,476 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz.
+2024-12-04 10:06:28,476 - INFO - assuming fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz is an FCIDUMP file.
+2024-12-04 10:06:28,486 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:28,486 - INFO - instance_data_object_uuid 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b is already in the feature database.  Skipping it!
+2024-12-04 10:06:28,487 - INFO - task UUID: ace55695-1ca9-4153-8fd4-55ed6658cf8c...
+2024-12-04 10:06:28,487 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,487 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,487 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,488 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,488 - INFO - number of orbitals:  36
+2024-12-04 10:06:28,489 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,489 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,489 - INFO - moving on ...
+2024-12-04 10:06:28,489 - INFO - task UUID: dab492c3-27fe-4ac3-8c98-de2563caf66c...
+2024-12-04 10:06:28,489 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,489 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,489 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,490 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,490 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:28,491 - INFO - number of supporting files: 1
+2024-12-04 10:06:28,491 - INFO - supporting data file UUID: 51f7d629-9a0e-4688-8562-59a5f0c0a404.
+2024-12-04 10:06:28,491 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz.
+2024-12-04 10:06:28,491 - INFO - assuming fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz is an FCIDUMP file.
+2024-12-04 10:06:28,501 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:28,501 - INFO - instance_data_object_uuid 51f7d629-9a0e-4688-8562-59a5f0c0a404 is already in the feature database.  Skipping it!
+2024-12-04 10:06:28,501 - INFO - task UUID: a475af8e-cb0b-4533-906d-a6b8eda313e7...
+2024-12-04 10:06:28,501 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,501 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,501 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,503 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,503 - INFO - number of orbitals:  34
+2024-12-04 10:06:28,503 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,503 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,503 - INFO - moving on ...
+2024-12-04 10:06:28,503 - INFO - parsing ../problem_instances/problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json
+2024-12-04 10:06:28,505 - INFO - problem_instance UUID: 2140edd4-8eb3-4270-b753-278334998e3d
+2024-12-04 10:06:28,505 - INFO - problem_instance short name: CrO_0
+2024-12-04 10:06:28,505 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,505 - INFO - task UUID: e0101b06-dfd6-4caa-8580-a9815b225204...
+2024-12-04 10:06:28,506 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,506 - INFO - number of orbitals:  76
+2024-12-04 10:06:28,506 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,506 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,506 - INFO - moving on ...
+2024-12-04 10:06:28,506 - INFO - parsing ../problem_instances/problem_instance.benzene.f377cc27-366a-45af-b45a-c8478e4b6199.json
+2024-12-04 10:06:28,507 - INFO - problem_instance UUID: f377cc27-366a-45af-b45a-c8478e4b6199
+2024-12-04 10:06:28,507 - INFO - problem_instance short name: benzene
+2024-12-04 10:06:28,507 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,507 - INFO - task UUID: b86457a4-abf4-43c9-9c08-2397e95b7c0f...
+2024-12-04 10:06:28,507 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,508 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,508 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,509 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,509 - INFO - number of orbitals:  30
+2024-12-04 10:06:28,509 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,509 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,509 - INFO - moving on ...
+2024-12-04 10:06:28,509 - INFO - task UUID: 7148b36a-0571-4a41-9239-19a97339f68a...
+2024-12-04 10:06:28,509 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,509 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,510 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,511 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,511 - INFO - number of orbitals:  108
+2024-12-04 10:06:28,511 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,511 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,511 - INFO - moving on ...
+2024-12-04 10:06:28,511 - INFO - parsing ../problem_instances/problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json
+2024-12-04 10:06:28,512 - INFO - problem_instance UUID: 67f72316-2262-44fb-8c0a-e159e1cd0cf0
+2024-12-04 10:06:28,512 - INFO - problem_instance short name: Sc_0
+2024-12-04 10:06:28,512 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,512 - INFO - task UUID: fb87d637-aaab-4e8f-8898-4ecca8bd0fe0...
+2024-12-04 10:06:28,513 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,513 - INFO - number of orbitals:  54
+2024-12-04 10:06:28,514 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,514 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,514 - INFO - moving on ...
+2024-12-04 10:06:28,514 - INFO - task UUID: 96c6a0d7-8a1e-4189-a934-833b80ade346...
+2024-12-04 10:06:28,515 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,515 - INFO - number of orbitals:  135
+2024-12-04 10:06:28,515 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,515 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,515 - INFO - moving on ...
+2024-12-04 10:06:28,515 - INFO - task UUID: dc1da839-0ccc-434c-bf9c-a3874ffc3b1c...
+2024-12-04 10:06:28,516 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,516 - INFO - number of orbitals:  88
+2024-12-04 10:06:28,516 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,516 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,516 - INFO - moving on ...
+2024-12-04 10:06:28,516 - INFO - parsing ../problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json
+2024-12-04 10:06:28,517 - INFO - problem_instance UUID: 3987b2dd-25bc-44e2-b516-dbc3f670a9c3
+2024-12-04 10:06:28,517 - INFO - problem_instance short name: c_o2_0
+2024-12-04 10:06:28,517 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,517 - INFO - task UUID: 615c9d78-2b84-4c7b-ab6b-ba05b188f50a...
+2024-12-04 10:06:28,518 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,518 - INFO - number of orbitals:  42
+2024-12-04 10:06:28,518 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,518 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,518 - INFO - moving on ...
+2024-12-04 10:06:28,518 - INFO - task UUID: a091c1a1-bde2-4a83-bf58-5010f7a8e1d4...
+2024-12-04 10:06:28,519 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,520 - INFO - number of orbitals:  90
+2024-12-04 10:06:28,520 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,520 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,520 - INFO - moving on ...
+2024-12-04 10:06:28,520 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
+2024-12-04 10:06:28,521 - INFO - problem_instance UUID: b57eb979-5c09-4974-97b4-5862e109a1ae
+2024-12-04 10:06:28,521 - INFO - problem_instance short name: planted_solution_0008
+2024-12-04 10:06:28,521 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,521 - INFO - task UUID: af56de36-35aa-44b9-8eb7-b9c1e8f7d0f3...
+2024-12-04 10:06:28,522 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,522 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:28,522 - INFO - number of supporting files: 1
+2024-12-04 10:06:28,522 - INFO - supporting data file UUID: 44060124-8f2d-4a91-80a9-5a29f0f4f716.
+2024-12-04 10:06:28,522 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz.
+2024-12-04 10:06:28,522 - INFO - assuming fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz is an FCIDUMP file.
+2024-12-04 10:06:28,532 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:28,532 - INFO - instance_data_object_uuid 44060124-8f2d-4a91-80a9-5a29f0f4f716 is already in the feature database.  Skipping it!
+2024-12-04 10:06:28,532 - INFO - parsing ../problem_instances/problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json
+2024-12-04 10:06:28,534 - INFO - problem_instance UUID: f1a6b508-75e8-4afb-9c81-fc61af11b523
+2024-12-04 10:06:28,534 - INFO - problem_instance short name: n2_h4_0
+2024-12-04 10:06:28,534 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,534 - INFO - task UUID: 828c931b-4d5a-486e-ba26-abb293c1ccef...
+2024-12-04 10:06:28,535 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,535 - INFO - number of orbitals:  48
+2024-12-04 10:06:28,535 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,535 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,535 - INFO - moving on ...
+2024-12-04 10:06:28,535 - INFO - parsing ../problem_instances/problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
+2024-12-04 10:06:28,537 - INFO - problem_instance UUID: 664ec8e4-09d5-41cc-6266-ddb26219366f
+2024-12-04 10:06:28,537 - INFO - problem_instance short name: mo_n2
+2024-12-04 10:06:28,537 - INFO - contains 4 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,537 - INFO - task UUID: 00ba4917-d66a-4335-819f-43390dfc9929...
+2024-12-04 10:06:28,537 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,537 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,537 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,538 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,538 - INFO - number of orbitals:  31
+2024-12-04 10:06:28,538 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,538 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,538 - INFO - moving on ...
+2024-12-04 10:06:28,538 - INFO - task UUID: b9cc699a-80f8-4280-9731-23dee4d5a6a5...
+2024-12-04 10:06:28,539 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,539 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,539 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,540 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,540 - INFO - number of orbitals:  46
+2024-12-04 10:06:28,540 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,540 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,540 - INFO - moving on ...
+2024-12-04 10:06:28,540 - INFO - task UUID: dfd78a05-437d-4667-88d7-7e2a3384b816...
+2024-12-04 10:06:28,540 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,540 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,540 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,541 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,542 - INFO - number of orbitals:  46
+2024-12-04 10:06:28,542 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,542 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,542 - INFO - moving on ...
+2024-12-04 10:06:28,542 - INFO - task UUID: 35c1aee4-4ef3-4e18-bc2a-377cf45e8fa1...
+2024-12-04 10:06:28,542 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,542 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,542 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,543 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,544 - INFO - number of orbitals:  30
+2024-12-04 10:06:28,544 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,544 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,544 - INFO - moving on ...
+2024-12-04 10:06:28,544 - INFO - parsing ../problem_instances/problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json
+2024-12-04 10:06:28,545 - INFO - problem_instance UUID: e3e78b41-577d-4536-a63f-7e968eeb6493
+2024-12-04 10:06:28,545 - INFO - problem_instance short name: f2_0
+2024-12-04 10:06:28,545 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,545 - INFO - task UUID: 94fc2317-29af-43a1-aaec-dade9850ca27...
+2024-12-04 10:06:28,546 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,547 - INFO - number of orbitals:  28
+2024-12-04 10:06:28,547 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,547 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,547 - INFO - moving on ...
+2024-12-04 10:06:28,547 - INFO - task UUID: fa8e83f2-cec5-4609-9b77-d713608a6b53...
+2024-12-04 10:06:28,548 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,548 - INFO - number of orbitals:  110
+2024-12-04 10:06:28,548 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,548 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,548 - INFO - moving on ...
+2024-12-04 10:06:28,548 - INFO - task UUID: 3fb371ad-c738-40ae-b9ae-80e5bce8f2ac...
+2024-12-04 10:06:28,549 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,549 - INFO - number of orbitals:  60
+2024-12-04 10:06:28,549 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,549 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,549 - INFO - moving on ...
+2024-12-04 10:06:28,549 - INFO - parsing ../problem_instances/problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
+2024-12-04 10:06:28,551 - INFO - problem_instance UUID: 8a3787cc-d3d0-42a8-d9a9-7de2aed45208
+2024-12-04 10:06:28,551 - INFO - problem_instance short name: mo_n2_pincer
+2024-12-04 10:06:28,551 - INFO - contains 16 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,551 - INFO - task UUID: aaae8d93-cb88-41ee-8f11-c70cc9b0d7fb...
+2024-12-04 10:06:28,551 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,551 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,551 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,552 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,552 - INFO - number of orbitals:  55
+2024-12-04 10:06:28,553 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,553 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,553 - INFO - moving on ...
+2024-12-04 10:06:28,553 - INFO - task UUID: 5547bb48-fac6-4426-91ad-c4853ce421aa...
+2024-12-04 10:06:28,553 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,553 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,553 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,554 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,554 - INFO - number of orbitals:  70
+2024-12-04 10:06:28,554 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,554 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,555 - INFO - moving on ...
+2024-12-04 10:06:28,555 - INFO - task UUID: db75bf65-181b-40c2-b978-26453437c2b0...
+2024-12-04 10:06:28,555 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,555 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,555 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,556 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,556 - INFO - number of orbitals:  55
+2024-12-04 10:06:28,556 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,556 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,556 - INFO - moving on ...
+2024-12-04 10:06:28,556 - INFO - task UUID: ab482d50-9a85-48d9-aa17-83dcbb38614b...
+2024-12-04 10:06:28,556 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,557 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,557 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,558 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,558 - INFO - number of orbitals:  69
+2024-12-04 10:06:28,558 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,558 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,558 - INFO - moving on ...
+2024-12-04 10:06:28,558 - INFO - task UUID: b628f4be-582f-4f23-96eb-c8b9e0005e4a...
+2024-12-04 10:06:28,558 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,558 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,558 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,559 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,560 - INFO - number of orbitals:  31
+2024-12-04 10:06:28,560 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,560 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,560 - INFO - moving on ...
+2024-12-04 10:06:28,560 - INFO - task UUID: c436c481-00d1-49ec-8d0e-0a5e83a8df19...
+2024-12-04 10:06:28,560 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,560 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,560 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,561 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,562 - INFO - number of orbitals:  45
+2024-12-04 10:06:28,562 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,562 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,562 - INFO - moving on ...
+2024-12-04 10:06:28,562 - INFO - task UUID: 349e9cbe-d675-411f-b6b8-be846c27902c...
+2024-12-04 10:06:28,562 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,562 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,562 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,563 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,564 - INFO - number of orbitals:  55
+2024-12-04 10:06:28,564 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,564 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,564 - INFO - moving on ...
+2024-12-04 10:06:28,564 - INFO - task UUID: 3eccbccf-e84a-44b9-b775-cef772cd84f0...
+2024-12-04 10:06:28,564 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,564 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,564 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,565 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,565 - INFO - number of orbitals:  69
+2024-12-04 10:06:28,566 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,566 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,566 - INFO - moving on ...
+2024-12-04 10:06:28,566 - INFO - task UUID: 4c240146-6b8b-4fa5-88e4-41cbd39c8ac3...
+2024-12-04 10:06:28,566 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,566 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,566 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,567 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,567 - INFO - number of orbitals:  31
+2024-12-04 10:06:28,567 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,567 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,567 - INFO - moving on ...
+2024-12-04 10:06:28,567 - INFO - task UUID: c582e543-075c-4fa1-b189-5e7455286d82...
+2024-12-04 10:06:28,567 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,568 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,568 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,568 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,569 - INFO - number of orbitals:  45
+2024-12-04 10:06:28,569 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,569 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,569 - INFO - moving on ...
+2024-12-04 10:06:28,569 - INFO - task UUID: 3fa3940d-8a68-44ae-9223-7346404651e6...
+2024-12-04 10:06:28,569 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,569 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,569 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,570 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,571 - INFO - number of orbitals:  31
+2024-12-04 10:06:28,571 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,571 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,571 - INFO - moving on ...
+2024-12-04 10:06:28,571 - INFO - task UUID: eadd62e9-ee3d-4193-94de-7735a529edce...
+2024-12-04 10:06:28,571 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,571 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,571 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,572 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,572 - INFO - number of orbitals:  45
+2024-12-04 10:06:28,572 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,573 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,573 - INFO - moving on ...
+2024-12-04 10:06:28,573 - INFO - task UUID: b900c4a3-fe87-4df7-96b7-2767ccdc1d56...
+2024-12-04 10:06:28,573 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,573 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,573 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,574 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,574 - INFO - number of orbitals:  31
+2024-12-04 10:06:28,574 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,574 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,574 - INFO - moving on ...
+2024-12-04 10:06:28,574 - INFO - task UUID: 7fc4c1d7-3469-40a3-9cd8-4354b6acf01d...
+2024-12-04 10:06:28,574 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,575 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,575 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,576 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,576 - INFO - number of orbitals:  45
+2024-12-04 10:06:28,576 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,576 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,576 - INFO - moving on ...
+2024-12-04 10:06:28,576 - INFO - task UUID: 09b81c3d-aee1-4bc3-98ce-a72da477b108...
+2024-12-04 10:06:28,576 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,576 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,576 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,577 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,578 - INFO - number of orbitals:  25
+2024-12-04 10:06:28,578 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,578 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,578 - INFO - moving on ...
+2024-12-04 10:06:28,578 - INFO - task UUID: 87d59f7c-e397-42dc-aa6e-00200d8697aa...
+2024-12-04 10:06:28,578 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,578 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,578 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,579 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,580 - INFO - number of orbitals:  39
+2024-12-04 10:06:28,580 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,580 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,580 - INFO - moving on ...
+2024-12-04 10:06:28,580 - INFO - parsing ../problem_instances/problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json
+2024-12-04 10:06:28,581 - INFO - problem_instance UUID: d712afaf-6ec4-42d9-b5fd-1edee3ec1046
+2024-12-04 10:06:28,581 - INFO - problem_instance short name: O_1
+2024-12-04 10:06:28,581 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,581 - INFO - task UUID: 752966e5-7de7-4506-82ae-6b22cd54b1c1...
+2024-12-04 10:06:28,582 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,582 - INFO - number of orbitals:  22
+2024-12-04 10:06:28,582 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,582 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,582 - INFO - moving on ...
+2024-12-04 10:06:28,582 - INFO - task UUID: 64122cc6-e1bb-4c11-8d00-2189d27194f1...
+2024-12-04 10:06:28,583 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,584 - INFO - number of orbitals:  79
+2024-12-04 10:06:28,584 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,584 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,584 - INFO - moving on ...
+2024-12-04 10:06:28,584 - INFO - task UUID: f9bdbb3b-91b6-43f3-93ca-bef1e10d3835...
+2024-12-04 10:06:28,585 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,585 - INFO - number of orbitals:  45
+2024-12-04 10:06:28,585 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,585 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,585 - INFO - moving on ...
+2024-12-04 10:06:28,585 - INFO - parsing ../problem_instances/problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json
+2024-12-04 10:06:28,586 - INFO - problem_instance UUID: d5c7ab73-dfc1-499e-9027-601476004107
+2024-12-04 10:06:28,586 - INFO - problem_instance short name: Cu_1
+2024-12-04 10:06:28,586 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,586 - INFO - task UUID: 5f5fee92-5821-4d38-a54a-d204660f205f...
+2024-12-04 10:06:28,587 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,587 - INFO - number of orbitals:  54
+2024-12-04 10:06:28,587 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,587 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,587 - INFO - moving on ...
+2024-12-04 10:06:28,587 - INFO - task UUID: 1c7f5399-8982-4daf-81a5-7cef4e4588cc...
+2024-12-04 10:06:28,588 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,588 - INFO - number of orbitals:  88
+2024-12-04 10:06:28,588 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,588 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,589 - INFO - moving on ...
+2024-12-04 10:06:28,589 - INFO - parsing ../problem_instances/problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json
+2024-12-04 10:06:28,590 - INFO - problem_instance UUID: a14a1e28-71c5-4e23-bf6e-dd9662a6df58
+2024-12-04 10:06:28,590 - INFO - problem_instance short name: V_0
+2024-12-04 10:06:28,590 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,590 - INFO - task UUID: 0f0c8766-4bf5-4c1e-991a-9dafe9bc8f27...
+2024-12-04 10:06:28,591 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,591 - INFO - number of orbitals:  54
+2024-12-04 10:06:28,591 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,591 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,591 - INFO - moving on ...
+2024-12-04 10:06:28,591 - INFO - task UUID: 338f4b6e-775c-413b-a508-9132659ebbc3...
+2024-12-04 10:06:28,592 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,592 - INFO - number of orbitals:  88
+2024-12-04 10:06:28,592 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,592 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,592 - INFO - moving on ...
+2024-12-04 10:06:28,592 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
+2024-12-04 10:06:28,594 - INFO - problem_instance UUID: 7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13
+2024-12-04 10:06:28,594 - INFO - problem_instance short name: planted_solution_0005
+2024-12-04 10:06:28,594 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,594 - INFO - task UUID: a41a284c-7baa-438e-9323-532091c7a78f...
+2024-12-04 10:06:28,595 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,595 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:28,595 - INFO - number of supporting files: 1
+2024-12-04 10:06:28,595 - INFO - supporting data file UUID: 0ddeaaab-a6ef-436b-8189-290afa6408ea.
+2024-12-04 10:06:28,595 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz.
+2024-12-04 10:06:28,595 - INFO - assuming fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz is an FCIDUMP file.
+2024-12-04 10:06:28,605 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:28,605 - INFO - instance_data_object_uuid 0ddeaaab-a6ef-436b-8189-290afa6408ea is already in the feature database.  Skipping it!
+2024-12-04 10:06:28,605 - INFO - parsing ../problem_instances/problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json
+2024-12-04 10:06:28,606 - INFO - problem_instance UUID: 11c8be98-d9c9-40ea-8d88-ea8c555028f6
+2024-12-04 10:06:28,606 - INFO - problem_instance short name: Mn_1
+2024-12-04 10:06:28,606 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,606 - INFO - task UUID: 9d82f7d4-165d-4499-8add-361a770d1d44...
+2024-12-04 10:06:28,607 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,608 - INFO - number of orbitals:  54
+2024-12-04 10:06:28,608 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,608 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,608 - INFO - moving on ...
+2024-12-04 10:06:28,608 - INFO - task UUID: 29eecba9-3d4d-4672-8b19-475f53b2f1be...
+2024-12-04 10:06:28,609 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,609 - INFO - number of orbitals:  88
+2024-12-04 10:06:28,609 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,609 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,609 - INFO - moving on ...
+2024-12-04 10:06:28,609 - INFO - parsing ../problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json
+2024-12-04 10:06:28,610 - INFO - problem_instance UUID: 0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57
+2024-12-04 10:06:28,610 - INFO - problem_instance short name: p_h3_0
+2024-12-04 10:06:28,610 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,610 - INFO - task UUID: af399f2b-a4f8-4fec-aca2-7c126ed989a5...
+2024-12-04 10:06:28,611 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,611 - INFO - number of orbitals:  33
+2024-12-04 10:06:28,611 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,611 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,611 - INFO - moving on ...
+2024-12-04 10:06:28,611 - INFO - task UUID: 819ff18a-5aad-46df-83ef-bd209e44936b...
+2024-12-04 10:06:28,612 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,613 - INFO - number of orbitals:  76
+2024-12-04 10:06:28,613 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,613 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,613 - INFO - moving on ...
+2024-12-04 10:06:28,613 - INFO - parsing ../problem_instances/problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json
+2024-12-04 10:06:28,613 - INFO - problem_instance UUID: 55d0ed82-0560-4448-8459-c2ba00654d9d
+2024-12-04 10:06:28,613 - INFO - problem_instance short name: FeO_0
+2024-12-04 10:06:28,613 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,614 - INFO - task UUID: b8344eb5-f574-4198-b917-8312240ba288...
+2024-12-04 10:06:28,615 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,615 - INFO - number of orbitals:  76
+2024-12-04 10:06:28,615 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,615 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,615 - INFO - moving on ...
+2024-12-04 10:06:28,615 - INFO - parsing ../problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json
+2024-12-04 10:06:28,616 - INFO - problem_instance UUID: b1c5ac4e-9b94-4e89-9557-da2026933172
+2024-12-04 10:06:28,616 - INFO - problem_instance short name: c2_h6_0
+2024-12-04 10:06:28,616 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,616 - INFO - task UUID: 15a25e30-cba9-4f63-80a6-ef95a8c79d41...
+2024-12-04 10:06:28,617 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,617 - INFO - number of orbitals:  58
+2024-12-04 10:06:28,617 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,617 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,617 - INFO - moving on ...
+2024-12-04 10:06:28,617 - INFO - parsing ../problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-04 10:06:28,618 - INFO - problem_instance UUID: 7437abf0-1394-47ce-9218-d181f1732112
+2024-12-04 10:06:28,618 - INFO - problem_instance short name: ScO_0
+2024-12-04 10:06:28,618 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,618 - INFO - task UUID: 9fa4fc3a-b0b9-4eaa-99ee-0469ae5a511d...
+2024-12-04 10:06:28,619 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,619 - INFO - number of orbitals:  76
+2024-12-04 10:06:28,619 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,619 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,619 - INFO - moving on ...
+2024-12-04 10:06:28,619 - INFO - parsing ../problem_instances/problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json
+2024-12-04 10:06:28,620 - INFO - problem_instance UUID: bc202949-d76c-4962-b937-5c12b298b8b4
+2024-12-04 10:06:28,620 - INFO - problem_instance short name: Mn_0
+2024-12-04 10:06:28,620 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,620 - INFO - task UUID: 289f5dfe-e6d5-48a3-a6ae-25088321d3c6...
+2024-12-04 10:06:28,621 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,621 - INFO - number of orbitals:  54
+2024-12-04 10:06:28,621 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,621 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,621 - INFO - moving on ...
+2024-12-04 10:06:28,621 - INFO - task UUID: 24f12fad-130e-44fc-8b07-bc26c5a3d878...
+2024-12-04 10:06:28,622 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,622 - INFO - number of orbitals:  88
+2024-12-04 10:06:28,622 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,622 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,622 - INFO - moving on ...
+2024-12-04 10:06:28,622 - INFO - parsing ../problem_instances/problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json
+2024-12-04 10:06:28,623 - INFO - problem_instance UUID: f90280cc-c860-4ff1-a9ec-4841cec989f7
+2024-12-04 10:06:28,623 - INFO - problem_instance short name: c_s_0
+2024-12-04 10:06:28,623 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,623 - INFO - task UUID: 886855d3-f1a7-4004-a736-417360e81d0a...
+2024-12-04 10:06:28,624 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,625 - INFO - number of orbitals:  32
+2024-12-04 10:06:28,625 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,625 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,625 - INFO - moving on ...
+2024-12-04 10:06:28,625 - INFO - task UUID: 57830810-1133-4c19-9a19-30183dd86a9f...
+2024-12-04 10:06:28,626 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,626 - INFO - number of orbitals:  64
+2024-12-04 10:06:28,626 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,626 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,626 - INFO - moving on ...
+2024-12-04 10:06:28,626 - INFO - parsing ../problem_instances/problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json
+2024-12-04 10:06:28,627 - INFO - problem_instance UUID: e0f6ed02-6502-454b-bf2c-e7994e0510f4
+2024-12-04 10:06:28,627 - INFO - problem_instance short name: c_h4_0
+2024-12-04 10:06:28,627 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,627 - INFO - task UUID: 443371ce-c80d-450d-b281-ac1c4d5ecc4d...
+2024-12-04 10:06:28,628 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,628 - INFO - number of orbitals:  34
+2024-12-04 10:06:28,628 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,628 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,628 - INFO - moving on ...
+2024-12-04 10:06:28,628 - INFO - task UUID: f936469c-1d1e-4295-a006-84a778c1714c...
+2024-12-04 10:06:28,629 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,629 - INFO - number of orbitals:  86
+2024-12-04 10:06:28,629 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,629 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,629 - INFO - moving on ...
+2024-12-04 10:06:28,629 - INFO - parsing ../problem_instances/problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json
+2024-12-04 10:06:28,630 - INFO - problem_instance UUID: 5524b5e5-adba-4322-9808-69e75e4335b2
+2024-12-04 10:06:28,630 - INFO - problem_instance short name: h3_c_o_h_0
+2024-12-04 10:06:28,631 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,631 - INFO - task UUID: fc3586af-0290-4a4a-81e1-422a1d331a09...
+2024-12-04 10:06:28,631 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,632 - INFO - number of orbitals:  48
+2024-12-04 10:06:28,632 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,632 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,632 - INFO - moving on ...
+2024-12-04 10:06:28,632 - INFO - task UUID: 7ecc9a42-2b18-4179-81ec-583598fa579b...
+2024-12-04 10:06:28,633 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,633 - INFO - number of orbitals:  116
+2024-12-04 10:06:28,633 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,633 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,633 - INFO - moving on ...
+2024-12-04 10:06:28,633 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
+2024-12-04 10:06:28,634 - INFO - problem_instance UUID: 3aaf0bb4-b412-4746-922a-c380b4024d00
+2024-12-04 10:06:28,634 - INFO - problem_instance short name: planted_solution_0007
+2024-12-04 10:06:28,634 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,634 - INFO - task UUID: d3c058ec-9b13-4a9a-aba0-d3f19091c47b...
+2024-12-04 10:06:28,635 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,635 - INFO - number of orbitals:  31
+2024-12-04 10:06:28,635 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,635 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,635 - INFO - moving on ...
+2024-12-04 10:06:28,635 - INFO - parsing ../problem_instances/problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json
+2024-12-04 10:06:28,636 - INFO - problem_instance UUID: cc7044d7-28e0-4fe2-bd6b-c9c758da4776
+2024-12-04 10:06:28,636 - INFO - problem_instance short name: h2_o2_0
+2024-12-04 10:06:28,636 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,636 - INFO - task UUID: 85743547-31ba-48ff-b854-220e4b9b620f...
+2024-12-04 10:06:28,637 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,638 - INFO - number of orbitals:  38
+2024-12-04 10:06:28,638 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,638 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,638 - INFO - moving on ...
+2024-12-04 10:06:28,638 - INFO - task UUID: ae328238-7f54-43e2-bf9a-01c60563e578...
+2024-12-04 10:06:28,639 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,639 - INFO - number of orbitals:  88
+2024-12-04 10:06:28,639 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,639 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,639 - INFO - moving on ...
+2024-12-04 10:06:28,639 - INFO - parsing ../problem_instances/problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json
+2024-12-04 10:06:28,640 - INFO - problem_instance UUID: 33c9a058-7a67-454c-856c-2519ba55b44d
+2024-12-04 10:06:28,640 - INFO - problem_instance short name: Fe_1
+2024-12-04 10:06:28,640 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,640 - INFO - task UUID: a7e26b10-bd6b-457c-978e-9050f6529007...
+2024-12-04 10:06:28,641 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,641 - INFO - number of orbitals:  54
+2024-12-04 10:06:28,641 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,641 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,641 - INFO - moving on ...
+2024-12-04 10:06:28,641 - INFO - task UUID: 6ab8d16c-b8f3-4780-b278-dad81646ca8c...
+2024-12-04 10:06:28,642 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,642 - INFO - number of orbitals:  88
+2024-12-04 10:06:28,642 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,642 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,642 - INFO - moving on ...
+2024-12-04 10:06:28,642 - INFO - parsing ../problem_instances/problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json
+2024-12-04 10:06:28,643 - INFO - problem_instance UUID: 892e3341-7186-44c6-9a1a-20f270ddc8b8
+2024-12-04 10:06:28,643 - INFO - problem_instance short name: h_f_0
+2024-12-04 10:06:28,643 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,643 - INFO - task UUID: b59bd259-4941-4cec-bca5-e2795c35d8e0...
+2024-12-04 10:06:28,644 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,644 - INFO - number of orbitals:  19
+2024-12-04 10:06:28,645 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,645 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,645 - INFO - moving on ...
+2024-12-04 10:06:28,645 - INFO - task UUID: 9e3c577f-a25d-42f5-a809-61dfb63a52de...
+2024-12-04 10:06:28,646 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,646 - INFO - number of orbitals:  85
+2024-12-04 10:06:28,646 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,646 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,646 - INFO - moving on ...
+2024-12-04 10:06:28,646 - INFO - task UUID: daa86ad6-bda9-4d47-a50d-4ec34801bd82...
+2024-12-04 10:06:28,647 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,647 - INFO - number of orbitals:  44
+2024-12-04 10:06:28,647 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,647 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,647 - INFO - moving on ...
+2024-12-04 10:06:28,647 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
+2024-12-04 10:06:28,648 - INFO - problem_instance UUID: a37c86c0-1937-4f05-83ab-08a5fd104b7e
+2024-12-04 10:06:28,648 - INFO - problem_instance short name: planted_solution_0003
+2024-12-04 10:06:28,648 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,648 - INFO - task UUID: 472bbfb1-c081-4df6-b966-32ce1194ab8c...
+2024-12-04 10:06:28,649 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,649 - INFO - number of orbitals:  31
+2024-12-04 10:06:28,649 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,649 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,649 - INFO - moving on ...
+2024-12-04 10:06:28,649 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
+2024-12-04 10:06:28,650 - INFO - problem_instance UUID: 3d3b9e8a-7842-4ca1-bd82-eddb9804972d
+2024-12-04 10:06:28,650 - INFO - problem_instance short name: planted_solution_0001
+2024-12-04 10:06:28,650 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,650 - INFO - task UUID: be3812d3-5975-4736-8a23-96d64e50e66a...
+2024-12-04 10:06:28,651 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,651 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:28,651 - INFO - number of supporting files: 1
+2024-12-04 10:06:28,651 - INFO - supporting data file UUID: 3add17d8-cb86-4ae5-8474-96d272269d80.
+2024-12-04 10:06:28,651 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz.
+2024-12-04 10:06:28,651 - INFO - assuming fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz is an FCIDUMP file.
+2024-12-04 10:06:28,661 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:28,661 - INFO - instance_data_object_uuid 3add17d8-cb86-4ae5-8474-96d272269d80 is already in the feature database.  Skipping it!
+2024-12-04 10:06:28,661 - INFO - parsing ../problem_instances/problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json
+2024-12-04 10:06:28,662 - INFO - problem_instance UUID: 25fd617b-8e7f-4422-9e97-cc3f6b0d3876
+2024-12-04 10:06:28,662 - INFO - problem_instance short name: h2_c_o_0
+2024-12-04 10:06:28,662 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,662 - INFO - task UUID: d58cb72b-e144-4164-aec0-309aaef6394c...
+2024-12-04 10:06:28,663 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,664 - INFO - number of orbitals:  38
+2024-12-04 10:06:28,664 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,664 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,664 - INFO - moving on ...
+2024-12-04 10:06:28,664 - INFO - task UUID: ed09e1bf-40f3-4bf0-b9c7-7bb1990c5cae...
+2024-12-04 10:06:28,665 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,665 - INFO - number of orbitals:  88
+2024-12-04 10:06:28,665 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,665 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,665 - INFO - moving on ...
+2024-12-04 10:06:28,665 - INFO - parsing ../problem_instances/problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json
+2024-12-04 10:06:28,666 - INFO - problem_instance UUID: 9fbd9b4c-5ea9-4095-af7b-7d4491399e42
+2024-12-04 10:06:28,666 - INFO - problem_instance short name: c2_h4_0
+2024-12-04 10:06:28,666 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,666 - INFO - task UUID: 26423f2e-e3e1-4bbb-b2ff-52bdae87d65b...
+2024-12-04 10:06:28,667 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,667 - INFO - number of orbitals:  48
+2024-12-04 10:06:28,667 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,667 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,667 - INFO - moving on ...
+2024-12-04 10:06:28,667 - INFO - task UUID: 9757b7c2-d420-4ebb-8da7-38238951a5ca...
+2024-12-04 10:06:28,668 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,668 - INFO - number of orbitals:  116
+2024-12-04 10:06:28,668 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,668 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,668 - INFO - moving on ...
+2024-12-04 10:06:28,669 - INFO - parsing ../problem_instances/problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json
+2024-12-04 10:06:28,669 - INFO - problem_instance UUID: 1c3155e0-3679-4eff-bed0-57a1082672c3
+2024-12-04 10:06:28,669 - INFO - problem_instance short name: c_o_0
+2024-12-04 10:06:28,669 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,669 - INFO - task UUID: 02588640-a5ae-48e6-b28b-f6759886ab70...
+2024-12-04 10:06:28,670 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,671 - INFO - number of orbitals:  28
+2024-12-04 10:06:28,671 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,671 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,671 - INFO - moving on ...
+2024-12-04 10:06:28,671 - INFO - task UUID: 7ea61c79-c0e5-453b-8fd0-b176cb8821a7...
+2024-12-04 10:06:28,672 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,672 - INFO - number of orbitals:  110
+2024-12-04 10:06:28,672 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,672 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,672 - INFO - moving on ...
+2024-12-04 10:06:28,672 - INFO - task UUID: a92f6594-5ccc-4385-9cb5-8c21b4407dcf...
+2024-12-04 10:06:28,673 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,673 - INFO - number of orbitals:  60
+2024-12-04 10:06:28,673 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,673 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,673 - INFO - moving on ...
+2024-12-04 10:06:28,673 - INFO - parsing ../problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json
+2024-12-04 10:06:28,674 - INFO - problem_instance UUID: 19cada59-64cc-466c-8809-782a4f574dcc
+2024-12-04 10:06:28,674 - INFO - problem_instance short name: be_0
+2024-12-04 10:06:28,674 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,674 - INFO - task UUID: 3fb92ecd-bcbc-43dd-9f29-aa56ea646b75...
+2024-12-04 10:06:28,675 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,675 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:28,675 - INFO - number of supporting files: 2
+2024-12-04 10:06:28,675 - INFO - supporting data file UUID: cc2b3628-dc13-4a95-8765-37211a995068.
+2024-12-04 10:06:28,675 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz.
+2024-12-04 10:06:28,675 - INFO - assuming fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz is an FCIDUMP file.
+2024-12-04 10:06:28,685 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:28,685 - INFO - instance_data_object_uuid cc2b3628-dc13-4a95-8765-37211a995068 is already in the feature database.  Skipping it!
+2024-12-04 10:06:28,685 - INFO - supporting data file UUID: 79b642b0-4c36-4be3-813f-815ff5d4b99b.
+2024-12-04 10:06:28,685 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk.
+2024-12-04 10:06:28,685 - INFO - assuming be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:28,685 - INFO - task UUID: afdc2f74-eb52-41ae-b72a-30e5a4c07013...
+2024-12-04 10:06:28,686 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,687 - INFO - number of orbitals:  55
+2024-12-04 10:06:28,687 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,687 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,687 - INFO - moving on ...
+2024-12-04 10:06:28,687 - INFO - task UUID: 543e2ed4-a12d-495b-a246-1e4d905ad4a3...
+2024-12-04 10:06:28,688 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,688 - INFO - number of orbitals:  30
+2024-12-04 10:06:28,688 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,688 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,688 - INFO - moving on ...
+2024-12-04 10:06:28,688 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
+2024-12-04 10:06:28,689 - INFO - problem_instance UUID: 00043d56-ed63-4266-907c-99c95c51b9db
+2024-12-04 10:06:28,689 - INFO - problem_instance short name: planted_solution_0002
+2024-12-04 10:06:28,689 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,689 - INFO - task UUID: 0deae366-42de-4081-914d-db85c6b47168...
+2024-12-04 10:06:28,690 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,690 - INFO - number of orbitals:  69
+2024-12-04 10:06:28,690 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,690 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,691 - INFO - moving on ...
+2024-12-04 10:06:28,691 - INFO - parsing ../problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
+2024-12-04 10:06:28,692 - INFO - problem_instance UUID: dc8bdc56-5ebd-4996-6b81-81b1a06d8c76
+2024-12-04 10:06:28,692 - INFO - problem_instance short name: blue_dimer
+2024-12-04 10:06:28,692 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,692 - INFO - task UUID: 9da97ef6-4bad-4c82-8576-9b8e539a7ba8...
+2024-12-04 10:06:28,692 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,692 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,693 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,693 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,694 - INFO - number of orbitals:  18
+2024-12-04 10:06:28,694 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,694 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,694 - INFO - moving on ...
+2024-12-04 10:06:28,694 - INFO - task UUID: f20db1b1-86e3-4ddf-96ff-a6d37f331935...
+2024-12-04 10:06:28,694 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,694 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,694 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,695 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,696 - INFO - number of orbitals:  22
+2024-12-04 10:06:28,696 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,696 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,696 - INFO - moving on ...
+2024-12-04 10:06:28,696 - INFO - task UUID: 742be33c-0982-4b06-b324-1d86242e28d9...
+2024-12-04 10:06:28,696 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,696 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,696 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,697 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,698 - INFO - number of orbitals:  34
+2024-12-04 10:06:28,698 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,698 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,698 - INFO - moving on ...
+2024-12-04 10:06:28,698 - INFO - task UUID: 3b49563d-948a-4ecb-84a0-d3c0c2c0d217...
+2024-12-04 10:06:28,698 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,698 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,698 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,699 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,699 - INFO - number of orbitals:  36
+2024-12-04 10:06:28,699 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,699 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,699 - INFO - moving on ...
+2024-12-04 10:06:28,699 - INFO - task UUID: 950da653-13ce-4cd7-95d8-5045ab03d4bc...
+2024-12-04 10:06:28,700 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,700 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,700 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,701 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,701 - INFO - number of orbitals:  18
+2024-12-04 10:06:28,701 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,701 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,701 - INFO - moving on ...
+2024-12-04 10:06:28,701 - INFO - task UUID: 13821f5c-78a6-485c-9006-a17a234cde9f...
+2024-12-04 10:06:28,701 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,701 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,702 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,702 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,703 - INFO - number of orbitals:  22
+2024-12-04 10:06:28,703 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,703 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,703 - INFO - moving on ...
+2024-12-04 10:06:28,703 - INFO - task UUID: 765594e5-44ac-41a2-89a7-f2ac03536379...
+2024-12-04 10:06:28,703 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,703 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,703 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,704 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,705 - INFO - number of orbitals:  34
+2024-12-04 10:06:28,705 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,705 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,705 - INFO - moving on ...
+2024-12-04 10:06:28,705 - INFO - task UUID: 858b9683-fc6c-4ebe-8c33-27f0d848f24f...
+2024-12-04 10:06:28,705 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,705 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,705 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,706 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,706 - INFO - number of orbitals:  36
+2024-12-04 10:06:28,707 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,707 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,707 - INFO - moving on ...
+2024-12-04 10:06:28,707 - INFO - task UUID: 1a013e9f-7eab-4a1b-b486-1d9e2d99e754...
+2024-12-04 10:06:28,707 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,707 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,707 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,708 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,708 - INFO - number of orbitals:  19
+2024-12-04 10:06:28,708 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,708 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,708 - INFO - moving on ...
+2024-12-04 10:06:28,708 - INFO - task UUID: 001a0d11-165a-49c5-a334-643023029f40...
+2024-12-04 10:06:28,708 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,708 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,709 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,710 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,710 - INFO - number of orbitals:  28
+2024-12-04 10:06:28,710 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,710 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,710 - INFO - moving on ...
+2024-12-04 10:06:28,710 - INFO - task UUID: 1c9508e3-b9fe-44f1-ae58-c6339ef43f47...
+2024-12-04 10:06:28,710 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,710 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,710 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,711 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,712 - INFO - number of orbitals:  34
+2024-12-04 10:06:28,712 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,712 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,712 - INFO - moving on ...
+2024-12-04 10:06:28,712 - INFO - task UUID: 6713517a-ab65-4381-aae1-0839dcd6c1a0...
+2024-12-04 10:06:28,712 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,712 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,712 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,713 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,714 - INFO - number of orbitals:  36
+2024-12-04 10:06:28,714 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,714 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,714 - INFO - moving on ...
+2024-12-04 10:06:28,714 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
+2024-12-04 10:06:28,715 - INFO - problem_instance UUID: 42958a3e-8b35-4992-acd8-6711848066c1
+2024-12-04 10:06:28,715 - INFO - problem_instance short name: planted_solution_0006
+2024-12-04 10:06:28,715 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,715 - INFO - task UUID: d28f02ba-d43f-4df9-a01a-f1e8ac326e08...
+2024-12-04 10:06:28,716 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,716 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:28,716 - INFO - number of supporting files: 1
+2024-12-04 10:06:28,716 - INFO - supporting data file UUID: a4b9a6bd-4479-44b2-b172-642f74396781.
+2024-12-04 10:06:28,716 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz.
+2024-12-04 10:06:28,716 - INFO - assuming fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz is an FCIDUMP file.
+2024-12-04 10:06:28,726 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:28,727 - INFO - instance_data_object_uuid a4b9a6bd-4479-44b2-b172-642f74396781 is already in the feature database.  Skipping it!
+2024-12-04 10:06:28,727 - INFO - parsing ../problem_instances/problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json
+2024-12-04 10:06:28,728 - INFO - problem_instance UUID: 05abb33d-ecea-406f-8832-31a814b26dfd
+2024-12-04 10:06:28,728 - INFO - problem_instance short name: Fe_0
+2024-12-04 10:06:28,728 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,728 - INFO - task UUID: 5b8f4746-a08b-4ec5-92e2-ce55cc2fdb75...
+2024-12-04 10:06:28,729 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,730 - INFO - number of orbitals:  54
+2024-12-04 10:06:28,730 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,730 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,730 - INFO - moving on ...
+2024-12-04 10:06:28,730 - INFO - task UUID: c63f5f9b-ee73-4887-949b-dd1e74c31874...
+2024-12-04 10:06:28,731 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,731 - INFO - number of orbitals:  88
+2024-12-04 10:06:28,731 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,731 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,731 - INFO - moving on ...
+2024-12-04 10:06:28,731 - INFO - parsing ../problem_instances/problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json
+2024-12-04 10:06:28,733 - INFO - problem_instance UUID: 68f1a091-8652-4095-ba31-56f0e02e27d3
+2024-12-04 10:06:28,733 - INFO - problem_instance short name: si_o_0
+2024-12-04 10:06:28,733 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,733 - INFO - task UUID: 88a6b9fd-e159-4059-9ee5-ba718fd624dc...
+2024-12-04 10:06:28,734 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,734 - INFO - number of orbitals:  32
+2024-12-04 10:06:28,734 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,734 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,734 - INFO - moving on ...
+2024-12-04 10:06:28,734 - INFO - task UUID: cca08104-f5f6-407f-9c62-faadc8f29bec...
+2024-12-04 10:06:28,735 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,735 - INFO - number of orbitals:  114
+2024-12-04 10:06:28,735 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,736 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,736 - INFO - moving on ...
+2024-12-04 10:06:28,736 - INFO - task UUID: 8aa559b0-3aae-4850-a2d7-14e037ce26c0...
+2024-12-04 10:06:28,737 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,737 - INFO - number of orbitals:  64
+2024-12-04 10:06:28,737 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,737 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,737 - INFO - moving on ...
+2024-12-04 10:06:28,737 - INFO - parsing ../problem_instances/problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json
+2024-12-04 10:06:28,738 - INFO - problem_instance UUID: 13c7144d-047e-4431-8d02-0b1d14c0526b
+2024-12-04 10:06:28,738 - INFO - problem_instance short name: si_h4_0
+2024-12-04 10:06:28,738 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,738 - INFO - task UUID: 2eaee11d-c1a0-4d2b-b29b-a38e658572f2...
+2024-12-04 10:06:28,739 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,739 - INFO - number of orbitals:  38
+2024-12-04 10:06:28,739 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,739 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,739 - INFO - moving on ...
+2024-12-04 10:06:28,739 - INFO - task UUID: 6ca72d49-425b-43f3-96e7-4067bacd0596...
+2024-12-04 10:06:28,740 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,740 - INFO - number of orbitals:  90
+2024-12-04 10:06:28,740 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,740 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,740 - INFO - moving on ...
+2024-12-04 10:06:28,740 - INFO - parsing ../problem_instances/problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json
+2024-12-04 10:06:28,742 - INFO - problem_instance UUID: 162f41da-af43-427c-a8bc-ae9fa97ace95
+2024-12-04 10:06:28,742 - INFO - problem_instance short name: O_0
+2024-12-04 10:06:28,742 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,742 - INFO - task UUID: 402d5237-16a3-4eb8-8bd4-5dcf2cb14c36...
+2024-12-04 10:06:28,742 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,743 - INFO - number of orbitals:  22
+2024-12-04 10:06:28,743 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,743 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,743 - INFO - moving on ...
+2024-12-04 10:06:28,743 - INFO - task UUID: b4e88a1e-f05f-4ff7-bd91-b24a5073c6ca...
+2024-12-04 10:06:28,744 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,744 - INFO - number of orbitals:  79
+2024-12-04 10:06:28,744 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,744 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,744 - INFO - moving on ...
+2024-12-04 10:06:28,744 - INFO - task UUID: 85a3a8d6-f2c7-458c-bbc3-25fd76d9afc0...
+2024-12-04 10:06:28,745 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,745 - INFO - number of orbitals:  45
+2024-12-04 10:06:28,745 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,745 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,745 - INFO - moving on ...
+2024-12-04 10:06:28,745 - INFO - parsing ../problem_instances/problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json
+2024-12-04 10:06:28,746 - INFO - problem_instance UUID: e48e7467-1fcd-478b-a599-f4ce881c57b9
+2024-12-04 10:06:28,747 - INFO - problem_instance short name: li_f_0
+2024-12-04 10:06:28,747 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,747 - INFO - task UUID: 80043b93-039c-4d5a-abcb-84b8f25f7abb...
+2024-12-04 10:06:28,747 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,748 - INFO - number of orbitals:  28
+2024-12-04 10:06:28,748 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,748 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,748 - INFO - moving on ...
+2024-12-04 10:06:28,748 - INFO - task UUID: 0485949f-722c-49ee-a748-eec54801f021...
+2024-12-04 10:06:28,749 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,749 - INFO - number of orbitals:  110
+2024-12-04 10:06:28,749 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,749 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,749 - INFO - moving on ...
+2024-12-04 10:06:28,749 - INFO - task UUID: b80345ff-5df9-4fb3-86ab-0a25188b296d...
+2024-12-04 10:06:28,750 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,750 - INFO - number of orbitals:  60
+2024-12-04 10:06:28,750 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,750 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,750 - INFO - moving on ...
+2024-12-04 10:06:28,750 - INFO - parsing ../problem_instances/problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json
+2024-12-04 10:06:28,751 - INFO - problem_instance UUID: 0b91f99e-8de5-415d-a78e-f80e45d621ca
+2024-12-04 10:06:28,751 - INFO - problem_instance short name: TiO_0
+2024-12-04 10:06:28,751 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,751 - INFO - task UUID: 84aa9e2d-18e6-4689-9274-28e89ef44080...
+2024-12-04 10:06:28,752 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,753 - INFO - number of orbitals:  76
+2024-12-04 10:06:28,753 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,753 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,753 - INFO - moving on ...
+2024-12-04 10:06:28,753 - INFO - parsing ../problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json
+2024-12-04 10:06:28,753 - INFO - problem_instance UUID: edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76
+2024-12-04 10:06:28,754 - INFO - problem_instance short name: na2_0
+2024-12-04 10:06:28,754 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,754 - INFO - task UUID: 4fb7e994-8e7a-4acd-86d4-bb52db824cfc...
+2024-12-04 10:06:28,754 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,755 - INFO - number of orbitals:  36
+2024-12-04 10:06:28,755 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,755 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,755 - INFO - moving on ...
+2024-12-04 10:06:28,755 - INFO - task UUID: f96de7fe-5c88-4083-8c48-72bc094cccfd...
+2024-12-04 10:06:28,756 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,756 - INFO - number of orbitals:  118
+2024-12-04 10:06:28,756 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,756 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,756 - INFO - moving on ...
+2024-12-04 10:06:28,756 - INFO - task UUID: 620e9ff4-07bf-4767-9237-d39aa659b8e5...
+2024-12-04 10:06:28,757 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,757 - INFO - number of orbitals:  68
+2024-12-04 10:06:28,757 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,757 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,757 - INFO - moving on ...
+2024-12-04 10:06:28,757 - INFO - parsing ../problem_instances/problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json
+2024-12-04 10:06:28,758 - INFO - problem_instance UUID: 0ca102a7-dad4-4d42-8c73-9acfa45378d7
+2024-12-04 10:06:28,758 - INFO - problem_instance short name: c2_h2_0
+2024-12-04 10:06:28,758 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,758 - INFO - task UUID: 2761e36e-f001-42af-8086-f507b5643ec8...
+2024-12-04 10:06:28,759 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,759 - INFO - number of orbitals:  38
+2024-12-04 10:06:28,759 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,759 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,759 - INFO - moving on ...
+2024-12-04 10:06:28,759 - INFO - task UUID: b1352b0c-aa96-4f58-a0e2-356d3c43c8a1...
+2024-12-04 10:06:28,760 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,760 - INFO - number of orbitals:  88
+2024-12-04 10:06:28,760 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,760 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,760 - INFO - moving on ...
+2024-12-04 10:06:28,760 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
+2024-12-04 10:06:28,761 - INFO - problem_instance UUID: bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8
+2024-12-04 10:06:28,761 - INFO - problem_instance short name: planted_solution_0010
+2024-12-04 10:06:28,761 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,761 - INFO - task UUID: 7cc1ed5c-0dcb-4315-9e51-2ae94b5cdd02...
+2024-12-04 10:06:28,762 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,762 - INFO - number of orbitals:  30
+2024-12-04 10:06:28,762 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,762 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,762 - INFO - moving on ...
+2024-12-04 10:06:28,762 - INFO - parsing ../problem_instances/problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json
+2024-12-04 10:06:28,763 - INFO - problem_instance UUID: 1448d27d-bfa9-470f-a6c8-864a295b66f4
+2024-12-04 10:06:28,763 - INFO - problem_instance short name: Cu_0
+2024-12-04 10:06:28,763 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,763 - INFO - task UUID: 7f0518e8-e2c8-4912-8268-4de4cd504084...
+2024-12-04 10:06:28,764 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,764 - INFO - number of orbitals:  54
+2024-12-04 10:06:28,764 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,764 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,764 - INFO - moving on ...
+2024-12-04 10:06:28,764 - INFO - task UUID: 0f5171c4-cf55-4a82-99a2-c72edebce9c9...
+2024-12-04 10:06:28,765 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,765 - INFO - number of orbitals:  88
+2024-12-04 10:06:28,766 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,766 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,766 - INFO - moving on ...
+2024-12-04 10:06:28,766 - INFO - parsing ../problem_instances/problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json
+2024-12-04 10:06:28,766 - INFO - problem_instance UUID: 1d0b8322-24b3-407a-8246-07444bb020be
+2024-12-04 10:06:28,766 - INFO - problem_instance short name: s_o2_0
+2024-12-04 10:06:28,766 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,766 - INFO - task UUID: c7cd47fa-1bbd-4859-a0c8-3fd5c287c6db...
+2024-12-04 10:06:28,767 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,768 - INFO - number of orbitals:  46
+2024-12-04 10:06:28,768 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,768 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,768 - INFO - moving on ...
+2024-12-04 10:06:28,768 - INFO - task UUID: 84243fc5-4284-4393-bb1d-b73bf600eb26...
+2024-12-04 10:06:28,769 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,769 - INFO - number of orbitals:  94
+2024-12-04 10:06:28,769 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,769 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,769 - INFO - moving on ...
+2024-12-04 10:06:28,769 - INFO - parsing ../problem_instances/problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json
+2024-12-04 10:06:28,770 - INFO - problem_instance UUID: bcc86483-2a7e-4271-b6fc-238ef5e682f6
+2024-12-04 10:06:28,770 - INFO - problem_instance short name: VO_0
+2024-12-04 10:06:28,770 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,770 - INFO - task UUID: 63c089b2-1940-4301-89d6-93ecc98c07f1...
+2024-12-04 10:06:28,771 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,771 - INFO - number of orbitals:  76
+2024-12-04 10:06:28,771 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,771 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,771 - INFO - moving on ...
+2024-12-04 10:06:28,771 - INFO - parsing ../problem_instances/problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json
+2024-12-04 10:06:28,772 - INFO - problem_instance UUID: 18e1973e-d6cf-48d6-9ca4-c1af21ff7c98
+2024-12-04 10:06:28,772 - INFO - problem_instance short name: V_1
+2024-12-04 10:06:28,772 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,772 - INFO - task UUID: 6d0f8edd-507f-43d5-9960-9ad49532ee42...
+2024-12-04 10:06:28,773 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,773 - INFO - number of orbitals:  54
+2024-12-04 10:06:28,773 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,773 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,773 - INFO - moving on ...
+2024-12-04 10:06:28,773 - INFO - task UUID: 106deaf8-422f-4e06-bf25-6191abd6eecf...
+2024-12-04 10:06:28,774 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,774 - INFO - number of orbitals:  88
+2024-12-04 10:06:28,774 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,774 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,774 - INFO - moving on ...
+2024-12-04 10:06:28,774 - INFO - parsing ../problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json
+2024-12-04 10:06:28,775 - INFO - problem_instance UUID: 379781b8-5732-492e-9fca-6fad3fc3692a
+2024-12-04 10:06:28,775 - INFO - problem_instance short name: c_h3_cl_0
+2024-12-04 10:06:28,775 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,775 - INFO - task UUID: 0667179a-19eb-44b9-a544-dae8793fdc3f...
+2024-12-04 10:06:28,776 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,776 - INFO - number of orbitals:  47
+2024-12-04 10:06:28,776 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,776 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,776 - INFO - moving on ...
+2024-12-04 10:06:28,776 - INFO - task UUID: ae315bef-f3c6-4c84-93c5-0d8ab510ece3...
+2024-12-04 10:06:28,777 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,777 - INFO - number of orbitals:  106
+2024-12-04 10:06:28,777 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,777 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,777 - INFO - moving on ...
+2024-12-04 10:06:28,777 - INFO - parsing ../problem_instances/problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json
+2024-12-04 10:06:28,778 - INFO - problem_instance UUID: 9b8083ab-ea59-47db-894c-95a0d2ba3cb6
+2024-12-04 10:06:28,778 - INFO - problem_instance short name: h2_o_0
+2024-12-04 10:06:28,778 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,778 - INFO - task UUID: 80d75334-b878-41ec-99a8-b21277f3df60...
+2024-12-04 10:06:28,779 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,779 - INFO - number of orbitals:  24
+2024-12-04 10:06:28,779 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,779 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,779 - INFO - moving on ...
+2024-12-04 10:06:28,779 - INFO - task UUID: 5e576716-0df8-4712-8f03-ea1ac3808e35...
+2024-12-04 10:06:28,780 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,780 - INFO - number of orbitals:  115
+2024-12-04 10:06:28,781 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,781 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,781 - INFO - moving on ...
+2024-12-04 10:06:28,781 - INFO - task UUID: 4e395cc5-b5d2-4b82-95a2-1276262386c8...
+2024-12-04 10:06:28,782 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,782 - INFO - number of orbitals:  58
+2024-12-04 10:06:28,782 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,782 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,782 - INFO - moving on ...
+2024-12-04 10:06:28,782 - INFO - parsing ../problem_instances/problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json
+2024-12-04 10:06:28,783 - INFO - problem_instance UUID: 127cfea5-8a7d-45a0-9012-949816a0b8d9
+2024-12-04 10:06:28,783 - INFO - problem_instance short name: n_h3_0
+2024-12-04 10:06:28,783 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,783 - INFO - task UUID: 77c3a92c-066c-4043-a4a1-5e8324014d0b...
+2024-12-04 10:06:28,784 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,784 - INFO - number of orbitals:  29
+2024-12-04 10:06:28,784 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,784 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,784 - INFO - moving on ...
+2024-12-04 10:06:28,784 - INFO - task UUID: 1094e868-f84e-403b-9b54-50802b1cdb60...
+2024-12-04 10:06:28,785 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,785 - INFO - number of orbitals:  72
+2024-12-04 10:06:28,785 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,785 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,785 - INFO - moving on ...
+2024-12-04 10:06:28,785 - INFO - parsing ../problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json
+2024-12-04 10:06:28,786 - INFO - problem_instance UUID: 3f141f05-532b-478d-b38a-2ae07baadc88
+2024-12-04 10:06:28,786 - INFO - problem_instance short name: na_cl_0
+2024-12-04 10:06:28,786 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,786 - INFO - task UUID: da831b60-89ce-4c01-96f9-c9f8a4512aab...
+2024-12-04 10:06:28,787 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,787 - INFO - number of orbitals:  36
+2024-12-04 10:06:28,787 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,787 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,787 - INFO - moving on ...
+2024-12-04 10:06:28,787 - INFO - task UUID: a2f9649f-0f47-4a5d-a6a7-b0bebc848797...
+2024-12-04 10:06:28,788 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,788 - INFO - number of orbitals:  118
+2024-12-04 10:06:28,788 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,788 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,788 - INFO - moving on ...
+2024-12-04 10:06:28,788 - INFO - task UUID: 01ec60f7-d38a-4c33-a498-659a388e10ee...
+2024-12-04 10:06:28,789 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,789 - INFO - number of orbitals:  68
+2024-12-04 10:06:28,789 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,789 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,790 - INFO - moving on ...
+2024-12-04 10:06:28,790 - INFO - parsing ../problem_instances/problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
+2024-12-04 10:06:28,791 - INFO - problem_instance UUID: 90d4e4fc-1216-4846-b45f-198c0530e29b
+2024-12-04 10:06:28,791 - INFO - problem_instance short name: mo2_n2
+2024-12-04 10:06:28,791 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,791 - INFO - task UUID: e3a07092-d1e5-4867-a4d7-d0258f9df6db...
+2024-12-04 10:06:28,791 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,791 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,791 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,792 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,793 - INFO - number of orbitals:  69
+2024-12-04 10:06:28,793 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,793 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,793 - INFO - moving on ...
+2024-12-04 10:06:28,793 - INFO - task UUID: 138733f0-08f5-4077-b848-813c8ec53c79...
+2024-12-04 10:06:28,793 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,793 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,793 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,794 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,795 - INFO - number of orbitals:  70
+2024-12-04 10:06:28,795 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,795 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,795 - INFO - moving on ...
+2024-12-04 10:06:28,795 - INFO - task UUID: 79b74ad4-afa8-458f-87a3-a5ec339056c6...
+2024-12-04 10:06:28,795 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,795 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,795 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,796 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,796 - INFO - number of orbitals:  69
+2024-12-04 10:06:28,796 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,796 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,796 - INFO - moving on ...
+2024-12-04 10:06:28,796 - INFO - parsing ../problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json
+2024-12-04 10:06:28,797 - INFO - problem_instance UUID: e2212cdf-adef-454a-b218-05041d723c55
+2024-12-04 10:06:28,798 - INFO - problem_instance short name: MnO_0
+2024-12-04 10:06:28,798 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,798 - INFO - task UUID: f0ee8150-86e2-4f9e-ae35-95af38f3c69e...
+2024-12-04 10:06:28,799 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,799 - INFO - number of orbitals:  76
+2024-12-04 10:06:28,799 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,799 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,799 - INFO - moving on ...
+2024-12-04 10:06:28,799 - INFO - parsing ../problem_instances/problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json
+2024-12-04 10:06:28,800 - INFO - problem_instance UUID: 3301a356-21a9-472b-8021-f02f4d2c9eec
+2024-12-04 10:06:28,800 - INFO - problem_instance short name: li2_0
+2024-12-04 10:06:28,800 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,800 - INFO - task UUID: e7d3b8bd-ff6c-44f6-8a9e-b9b75396cee0...
+2024-12-04 10:06:28,801 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,801 - INFO - number of orbitals:  28
+2024-12-04 10:06:28,801 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,801 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,801 - INFO - moving on ...
+2024-12-04 10:06:28,801 - INFO - task UUID: aaa24a30-ade6-44a6-b6aa-51bf54c31eef...
+2024-12-04 10:06:28,802 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,802 - INFO - number of orbitals:  110
+2024-12-04 10:06:28,802 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,802 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,802 - INFO - moving on ...
+2024-12-04 10:06:28,803 - INFO - task UUID: 410cd417-988a-4f7f-99ad-93dda7eacdcb...
+2024-12-04 10:06:28,803 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,804 - INFO - number of orbitals:  60
+2024-12-04 10:06:28,804 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,804 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,804 - INFO - moving on ...
+2024-12-04 10:06:28,804 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
+2024-12-04 10:06:28,804 - INFO - problem_instance UUID: 766ba2da-e72a-4e03-a739-f97269026fc4
+2024-12-04 10:06:28,804 - INFO - problem_instance short name: planted_solution_0011
+2024-12-04 10:06:28,805 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,805 - INFO - task UUID: 0021e256-8e13-42db-839d-e9155e8af82c...
+2024-12-04 10:06:28,805 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,806 - INFO - number of orbitals:  31
+2024-12-04 10:06:28,806 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,806 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,806 - INFO - moving on ...
+2024-12-04 10:06:28,806 - INFO - parsing ../problem_instances/problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json
+2024-12-04 10:06:28,807 - INFO - problem_instance UUID: 2e61ba35-b6b0-42b5-b3e8-d25bd83145ba
+2024-12-04 10:06:28,807 - INFO - problem_instance short name: p2_0
+2024-12-04 10:06:28,807 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,807 - INFO - task UUID: 084acde0-d1c7-4721-aa45-acb4832e0998...
+2024-12-04 10:06:28,808 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,808 - INFO - number of orbitals:  36
+2024-12-04 10:06:28,808 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,808 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,808 - INFO - moving on ...
+2024-12-04 10:06:28,808 - INFO - task UUID: e61df0de-0a97-4204-9fb9-3995c30d7999...
+2024-12-04 10:06:28,809 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,809 - INFO - number of orbitals:  118
+2024-12-04 10:06:28,809 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,809 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,809 - INFO - moving on ...
+2024-12-04 10:06:28,809 - INFO - task UUID: 23a06c81-be81-4f88-98ab-9e7030c909ef...
+2024-12-04 10:06:28,810 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,810 - INFO - number of orbitals:  68
+2024-12-04 10:06:28,810 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,810 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,810 - INFO - moving on ...
+2024-12-04 10:06:28,810 - INFO - parsing ../problem_instances/problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
+2024-12-04 10:06:28,812 - INFO - problem_instance UUID: cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8
+2024-12-04 10:06:28,812 - INFO - problem_instance short name: mn_mono
+2024-12-04 10:06:28,812 - INFO - contains 8 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,812 - INFO - task UUID: de3ea361-c2d3-4ab6-add4-ccd43cea6aa8...
+2024-12-04 10:06:28,812 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,812 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,812 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,813 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,814 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:28,814 - INFO - number of supporting files: 1
+2024-12-04 10:06:28,814 - INFO - supporting data file UUID: 68af0b80-3d27-4aba-84f9-bcdd30a9255b.
+2024-12-04 10:06:28,814 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz.
+2024-12-04 10:06:28,814 - INFO - assuming fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz is an FCIDUMP file.
+2024-12-04 10:06:28,823 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:28,823 - INFO - instance_data_object_uuid 68af0b80-3d27-4aba-84f9-bcdd30a9255b is already in the feature database.  Skipping it!
+2024-12-04 10:06:28,823 - INFO - task UUID: 6c39d3a7-c71a-4049-a8c7-3a3a4b61d8da...
+2024-12-04 10:06:28,823 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,823 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,823 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,824 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,825 - INFO - number of orbitals:  30
+2024-12-04 10:06:28,825 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,825 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,825 - INFO - moving on ...
+2024-12-04 10:06:28,825 - INFO - task UUID: 1ade03f3-06b1-4e95-b271-fea5a6343829...
+2024-12-04 10:06:28,825 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,825 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,825 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,826 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,827 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:28,827 - INFO - number of supporting files: 1
+2024-12-04 10:06:28,827 - INFO - supporting data file UUID: f738fcd6-7ddc-4d70-8ff9-4019e3718b04.
+2024-12-04 10:06:28,827 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz.
+2024-12-04 10:06:28,827 - INFO - assuming fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz is an FCIDUMP file.
+2024-12-04 10:06:28,836 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:28,837 - INFO - instance_data_object_uuid f738fcd6-7ddc-4d70-8ff9-4019e3718b04 is already in the feature database.  Skipping it!
+2024-12-04 10:06:28,837 - INFO - task UUID: ff0da1e2-2c76-4589-aefa-c13bb1a1ef8f...
+2024-12-04 10:06:28,837 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,837 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,837 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,838 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,838 - INFO - number of orbitals:  31
+2024-12-04 10:06:28,839 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,839 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,839 - INFO - moving on ...
+2024-12-04 10:06:28,839 - INFO - task UUID: a9c90f98-6557-44d2-9ca0-0c9122f4080c...
+2024-12-04 10:06:28,839 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,839 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,839 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,840 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,840 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:28,840 - INFO - number of supporting files: 1
+2024-12-04 10:06:28,840 - INFO - supporting data file UUID: 027490ba-34f9-4340-89ab-27fd110d2821.
+2024-12-04 10:06:28,840 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz.
+2024-12-04 10:06:28,840 - INFO - assuming fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz is an FCIDUMP file.
+2024-12-04 10:06:28,850 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:28,851 - INFO - instance_data_object_uuid 027490ba-34f9-4340-89ab-27fd110d2821 is already in the feature database.  Skipping it!
+2024-12-04 10:06:28,851 - INFO - task UUID: a16168e2-98cd-430d-a180-84f64b4d5e75...
+2024-12-04 10:06:28,851 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,851 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,851 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,852 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,853 - INFO - number of orbitals:  31
+2024-12-04 10:06:28,853 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,853 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,853 - INFO - moving on ...
+2024-12-04 10:06:28,853 - INFO - task UUID: 590c2f0b-964b-4d09-96ad-101a9be59cab...
+2024-12-04 10:06:28,853 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,853 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,853 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,854 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,855 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:28,855 - INFO - number of supporting files: 1
+2024-12-04 10:06:28,855 - INFO - supporting data file UUID: 72343006-774e-4192-b481-fa840ed25573.
+2024-12-04 10:06:28,855 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz.
+2024-12-04 10:06:28,855 - INFO - assuming fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz is an FCIDUMP file.
+2024-12-04 10:06:28,865 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:28,865 - INFO - instance_data_object_uuid 72343006-774e-4192-b481-fa840ed25573 is already in the feature database.  Skipping it!
+2024-12-04 10:06:28,866 - INFO - task UUID: 6e617348-d0b3-4b6d-9923-ea54ba5cf751...
+2024-12-04 10:06:28,866 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,866 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,866 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,867 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,868 - INFO - number of orbitals:  31
+2024-12-04 10:06:28,868 - INFO - too many orbitals!  we are only considering max_num_orbitals 15.
+2024-12-04 10:06:28,868 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,868 - INFO - moving on ...
+2024-12-04 10:06:28,868 - INFO - parsing ../problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-04 10:06:28,868 - INFO - problem_instance UUID: c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7
+2024-12-04 10:06:28,868 - INFO - problem_instance short name: Sc_1
+2024-12-04 10:06:28,868 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,868 - INFO - task UUID: ca6f7678-0952-4fe4-83fe-c4455a682132...
+2024-12-04 10:06:28,870 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,870 - INFO - number of orbitals:  54
+2024-12-04 10:06:28,870 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,870 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,870 - INFO - moving on ...
+2024-12-04 10:06:28,870 - INFO - task UUID: 10119019-eea2-45c9-a748-e206780c4235...
+2024-12-04 10:06:28,871 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,871 - INFO - number of orbitals:  135
+2024-12-04 10:06:28,871 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,871 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,871 - INFO - moving on ...
+2024-12-04 10:06:28,871 - INFO - task UUID: 78d5e5ba-0b2c-4cfe-92c5-f1c749150015...
+2024-12-04 10:06:28,872 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,873 - INFO - number of orbitals:  88
+2024-12-04 10:06:28,873 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,873 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,873 - INFO - moving on ...
+2024-12-04 10:06:28,873 - INFO - parsing ../problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json
+2024-12-04 10:06:28,873 - INFO - problem_instance UUID: 3987b2dd-25bc-44e2-b516-dbc3f670a9c3
+2024-12-04 10:06:28,873 - INFO - problem_instance short name: c_o2_0
+2024-12-04 10:06:28,873 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,873 - INFO - task UUID: 615c9d78-2b84-4c7b-ab6b-ba05b188f50a...
+2024-12-04 10:06:28,874 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,874 - INFO - number of orbitals:  42
+2024-12-04 10:06:28,874 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,874 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,874 - INFO - moving on ...
+2024-12-04 10:06:28,874 - INFO - task UUID: a091c1a1-bde2-4a83-bf58-5010f7a8e1d4...
+2024-12-04 10:06:28,875 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,875 - INFO - number of orbitals:  90
+2024-12-04 10:06:28,875 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,875 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,875 - INFO - moving on ...
+2024-12-04 10:06:28,875 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
+2024-12-04 10:06:28,876 - INFO - problem_instance UUID: 7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13
+2024-12-04 10:06:28,876 - INFO - problem_instance short name: planted_solution_0005
+2024-12-04 10:06:28,876 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,876 - INFO - task UUID: a41a284c-7baa-438e-9323-532091c7a78f...
+2024-12-04 10:06:28,877 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,877 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:28,877 - INFO - number of supporting files: 1
+2024-12-04 10:06:28,877 - INFO - supporting data file UUID: 0ddeaaab-a6ef-436b-8189-290afa6408ea.
+2024-12-04 10:06:28,877 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz.
+2024-12-04 10:06:28,877 - INFO - assuming fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz is an FCIDUMP file.
+2024-12-04 10:06:28,888 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:28,888 - INFO - instance_data_object_uuid 0ddeaaab-a6ef-436b-8189-290afa6408ea is already in the feature database.  Skipping it!
+2024-12-04 10:06:28,888 - INFO - parsing ../problem_instances/problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json
+2024-12-04 10:06:28,889 - INFO - problem_instance UUID: 9bd9cde6-6daa-441a-984e-ae1c1c051e91
+2024-12-04 10:06:28,889 - INFO - problem_instance short name: n2_0
+2024-12-04 10:06:28,889 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,889 - INFO - task UUID: b9c35349-927d-47d5-8e0c-e054bbf4e4e0...
+2024-12-04 10:06:28,890 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,890 - INFO - number of orbitals:  28
+2024-12-04 10:06:28,890 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,890 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,890 - INFO - moving on ...
+2024-12-04 10:06:28,890 - INFO - task UUID: 9eed79e4-b195-4474-b280-fe9166a7a241...
+2024-12-04 10:06:28,891 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,892 - INFO - number of orbitals:  110
+2024-12-04 10:06:28,892 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,892 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,892 - INFO - moving on ...
+2024-12-04 10:06:28,892 - INFO - task UUID: 666185aa-b65d-4f73-8846-ae9693388d9d...
+2024-12-04 10:06:28,893 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,893 - INFO - number of orbitals:  60
+2024-12-04 10:06:28,893 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,893 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,893 - INFO - moving on ...
+2024-12-04 10:06:28,893 - INFO - parsing ../problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json
+2024-12-04 10:06:28,893 - INFO - problem_instance UUID: 19cada59-64cc-466c-8809-782a4f574dcc
+2024-12-04 10:06:28,893 - INFO - problem_instance short name: be_0
+2024-12-04 10:06:28,894 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,894 - INFO - task UUID: 3fb92ecd-bcbc-43dd-9f29-aa56ea646b75...
+2024-12-04 10:06:28,895 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,895 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:28,895 - INFO - number of supporting files: 2
+2024-12-04 10:06:28,895 - INFO - supporting data file UUID: cc2b3628-dc13-4a95-8765-37211a995068.
+2024-12-04 10:06:28,895 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz.
+2024-12-04 10:06:28,895 - INFO - assuming fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz is an FCIDUMP file.
+2024-12-04 10:06:28,905 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:28,905 - INFO - instance_data_object_uuid cc2b3628-dc13-4a95-8765-37211a995068 is already in the feature database.  Skipping it!
+2024-12-04 10:06:28,905 - INFO - supporting data file UUID: 79b642b0-4c36-4be3-813f-815ff5d4b99b.
+2024-12-04 10:06:28,905 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk.
+2024-12-04 10:06:28,906 - INFO - assuming be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:28,906 - INFO - task UUID: afdc2f74-eb52-41ae-b72a-30e5a4c07013...
+2024-12-04 10:06:28,907 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,907 - INFO - number of orbitals:  55
+2024-12-04 10:06:28,907 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,907 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,907 - INFO - moving on ...
+2024-12-04 10:06:28,907 - INFO - task UUID: 543e2ed4-a12d-495b-a246-1e4d905ad4a3...
+2024-12-04 10:06:28,908 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,908 - INFO - number of orbitals:  30
+2024-12-04 10:06:28,908 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,908 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,908 - INFO - moving on ...
+2024-12-04 10:06:28,908 - INFO - parsing ../problem_instances/problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
+2024-12-04 10:06:28,909 - INFO - problem_instance UUID: a8895776-3583-4884-fbc7-d6f9df21a7ac
+2024-12-04 10:06:28,909 - INFO - problem_instance short name: fe_red
+2024-12-04 10:06:28,909 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,909 - INFO - task UUID: 4970c526-817f-4c04-8d7e-797526d5948d...
+2024-12-04 10:06:28,909 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,909 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,909 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,910 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,911 - INFO - number of orbitals:  45
+2024-12-04 10:06:28,911 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,911 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,911 - INFO - moving on ...
+2024-12-04 10:06:28,911 - INFO - task UUID: d27fb590-4e90-4d5a-bdb8-37fbf22f528b...
+2024-12-04 10:06:28,911 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,911 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,911 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,912 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,913 - INFO - number of orbitals:  53
+2024-12-04 10:06:28,913 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,913 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,913 - INFO - moving on ...
+2024-12-04 10:06:28,913 - INFO - task UUID: a7cd2501-2f67-4fcd-b428-f6620f3596fe...
+2024-12-04 10:06:28,913 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,913 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,913 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,914 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,915 - INFO - number of orbitals:  58
+2024-12-04 10:06:28,915 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,915 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,915 - INFO - moving on ...
+2024-12-04 10:06:28,915 - INFO - task UUID: d3bcc63c-57ad-4346-8290-e36447186440...
+2024-12-04 10:06:28,915 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,915 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,915 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,916 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,916 - INFO - number of orbitals:  44
+2024-12-04 10:06:28,916 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,916 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,917 - INFO - moving on ...
+2024-12-04 10:06:28,917 - INFO - task UUID: 41907f9f-923d-49e3-80a9-519962110ae7...
+2024-12-04 10:06:28,917 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,917 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,917 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,918 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,918 - INFO - number of orbitals:  54
+2024-12-04 10:06:28,918 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,918 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,918 - INFO - moving on ...
+2024-12-04 10:06:28,918 - INFO - task UUID: ad9ceeaf-d7be-46b7-95a9-15bfd33f5022...
+2024-12-04 10:06:28,918 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,918 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,918 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,919 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,920 - INFO - number of orbitals:  55
+2024-12-04 10:06:28,920 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,920 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,920 - INFO - moving on ...
+2024-12-04 10:06:28,920 - INFO - task UUID: adecdd92-73c7-416d-90da-b7a3da7ed50b...
+2024-12-04 10:06:28,920 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,920 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,920 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,921 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,922 - INFO - number of orbitals:  44
+2024-12-04 10:06:28,922 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,922 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,922 - INFO - moving on ...
+2024-12-04 10:06:28,922 - INFO - task UUID: 03c70feb-49b8-4113-831a-05e3ae55c66b...
+2024-12-04 10:06:28,922 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,922 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,922 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,923 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,924 - INFO - number of orbitals:  54
+2024-12-04 10:06:28,924 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,924 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,924 - INFO - moving on ...
+2024-12-04 10:06:28,924 - INFO - task UUID: 0e936335-6370-4587-92f0-02eafaf650ed...
+2024-12-04 10:06:28,924 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,924 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,924 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,925 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,926 - INFO - number of orbitals:  55
+2024-12-04 10:06:28,926 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,926 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,926 - INFO - moving on ...
+2024-12-04 10:06:28,926 - INFO - parsing ../problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json
+2024-12-04 10:06:28,926 - INFO - problem_instance UUID: 379781b8-5732-492e-9fca-6fad3fc3692a
+2024-12-04 10:06:28,926 - INFO - problem_instance short name: c_h3_cl_0
+2024-12-04 10:06:28,926 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,926 - INFO - task UUID: 0667179a-19eb-44b9-a544-dae8793fdc3f...
+2024-12-04 10:06:28,927 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,927 - INFO - number of orbitals:  47
+2024-12-04 10:06:28,927 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,927 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,927 - INFO - moving on ...
+2024-12-04 10:06:28,927 - INFO - task UUID: ae315bef-f3c6-4c84-93c5-0d8ab510ece3...
+2024-12-04 10:06:28,928 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,928 - INFO - number of orbitals:  106
+2024-12-04 10:06:28,929 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,929 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,929 - INFO - moving on ...
+2024-12-04 10:06:28,929 - INFO - parsing ../problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json
+2024-12-04 10:06:28,929 - INFO - problem_instance UUID: 7ca1486c-06a5-47c1-b8ab-eab491ffc68b
+2024-12-04 10:06:28,929 - INFO - problem_instance short name: c_h2_singlet_0
+2024-12-04 10:06:28,929 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,929 - INFO - task UUID: 5f0ac7ac-1dcc-46a6-bfa0-6e76c73a0bdd...
+2024-12-04 10:06:28,930 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,930 - INFO - number of orbitals:  24
+2024-12-04 10:06:28,930 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,930 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,930 - INFO - moving on ...
+2024-12-04 10:06:28,930 - INFO - task UUID: 6a16e45d-545d-4827-9617-3c83fb323a97...
+2024-12-04 10:06:28,931 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,931 - INFO - number of orbitals:  115
+2024-12-04 10:06:28,931 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,931 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,931 - INFO - moving on ...
+2024-12-04 10:06:28,932 - INFO - task UUID: 8fa0ddcf-9b98-4144-8250-522f38c28b02...
+2024-12-04 10:06:28,933 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,933 - INFO - number of orbitals:  58
+2024-12-04 10:06:28,933 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,933 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,933 - INFO - moving on ...
+2024-12-04 10:06:28,933 - INFO - parsing ../problem_instances/problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json
+2024-12-04 10:06:28,933 - INFO - problem_instance UUID: bc202949-d76c-4962-b937-5c12b298b8b4
+2024-12-04 10:06:28,933 - INFO - problem_instance short name: Mn_0
+2024-12-04 10:06:28,933 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,933 - INFO - task UUID: 289f5dfe-e6d5-48a3-a6ae-25088321d3c6...
+2024-12-04 10:06:28,934 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,934 - INFO - number of orbitals:  54
+2024-12-04 10:06:28,934 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,934 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,934 - INFO - moving on ...
+2024-12-04 10:06:28,934 - INFO - task UUID: 24f12fad-130e-44fc-8b07-bc26c5a3d878...
+2024-12-04 10:06:28,935 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,936 - INFO - number of orbitals:  88
+2024-12-04 10:06:28,936 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,936 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,936 - INFO - moving on ...
+2024-12-04 10:06:28,936 - INFO - parsing ../problem_instances/problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json
+2024-12-04 10:06:28,936 - INFO - problem_instance UUID: 586ce6a9-1876-459e-9b6c-be8bb1c4d1a5
+2024-12-04 10:06:28,936 - INFO - problem_instance short name: h_cl_0
+2024-12-04 10:06:28,936 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,936 - INFO - task UUID: fa3bc2a8-8067-4088-909a-2ddfa655ebfb...
+2024-12-04 10:06:28,937 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,937 - INFO - number of orbitals:  23
+2024-12-04 10:06:28,937 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,937 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,937 - INFO - moving on ...
+2024-12-04 10:06:28,937 - INFO - task UUID: 8f39fc4f-91dc-4f67-ab5c-00e8ffc866c4...
+2024-12-04 10:06:28,938 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,938 - INFO - number of orbitals:  89
+2024-12-04 10:06:28,938 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,938 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,939 - INFO - moving on ...
+2024-12-04 10:06:28,939 - INFO - task UUID: f0637f33-3c53-4f01-8cf7-cfd9c6f39a51...
+2024-12-04 10:06:28,939 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,940 - INFO - number of orbitals:  48
+2024-12-04 10:06:28,940 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,940 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,940 - INFO - moving on ...
+2024-12-04 10:06:28,940 - INFO - parsing ../problem_instances/problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json
+2024-12-04 10:06:28,940 - INFO - problem_instance UUID: c1e4c7dd-2dc4-4dd0-889d-fb34f602965a
+2024-12-04 10:06:28,940 - INFO - problem_instance short name: Ti_0
+2024-12-04 10:06:28,940 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,940 - INFO - task UUID: ab61c91a-68ea-401f-a3ad-392e83ee802e...
+2024-12-04 10:06:28,941 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,941 - INFO - number of orbitals:  54
+2024-12-04 10:06:28,941 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,941 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,941 - INFO - moving on ...
+2024-12-04 10:06:28,941 - INFO - task UUID: 0c023ffe-8453-4f5f-b29e-7863589fb191...
+2024-12-04 10:06:28,942 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,943 - INFO - number of orbitals:  88
+2024-12-04 10:06:28,943 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,943 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,943 - INFO - moving on ...
+2024-12-04 10:06:28,943 - INFO - parsing ../problem_instances/problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
+2024-12-04 10:06:28,943 - INFO - problem_instance UUID: 8a3787cc-d3d0-42a8-d9a9-7de2aed45208
+2024-12-04 10:06:28,943 - INFO - problem_instance short name: mo_n2_pincer
+2024-12-04 10:06:28,943 - INFO - contains 16 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,943 - INFO - task UUID: aaae8d93-cb88-41ee-8f11-c70cc9b0d7fb...
+2024-12-04 10:06:28,943 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,943 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,943 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,944 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,945 - INFO - number of orbitals:  55
+2024-12-04 10:06:28,945 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,945 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,945 - INFO - moving on ...
+2024-12-04 10:06:28,945 - INFO - task UUID: 5547bb48-fac6-4426-91ad-c4853ce421aa...
+2024-12-04 10:06:28,945 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,945 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,945 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,946 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,947 - INFO - number of orbitals:  70
+2024-12-04 10:06:28,947 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,947 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,947 - INFO - moving on ...
+2024-12-04 10:06:28,947 - INFO - task UUID: db75bf65-181b-40c2-b978-26453437c2b0...
+2024-12-04 10:06:28,947 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,947 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,947 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,948 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,949 - INFO - number of orbitals:  55
+2024-12-04 10:06:28,949 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,949 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,949 - INFO - moving on ...
+2024-12-04 10:06:28,949 - INFO - task UUID: ab482d50-9a85-48d9-aa17-83dcbb38614b...
+2024-12-04 10:06:28,949 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,949 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,949 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,950 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,951 - INFO - number of orbitals:  69
+2024-12-04 10:06:28,951 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,951 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,951 - INFO - moving on ...
+2024-12-04 10:06:28,951 - INFO - task UUID: b628f4be-582f-4f23-96eb-c8b9e0005e4a...
+2024-12-04 10:06:28,951 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,951 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,951 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,952 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,952 - INFO - number of orbitals:  31
+2024-12-04 10:06:28,953 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,953 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,953 - INFO - moving on ...
+2024-12-04 10:06:28,953 - INFO - task UUID: c436c481-00d1-49ec-8d0e-0a5e83a8df19...
+2024-12-04 10:06:28,953 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,953 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,953 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,954 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,954 - INFO - number of orbitals:  45
+2024-12-04 10:06:28,954 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,954 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,954 - INFO - moving on ...
+2024-12-04 10:06:28,954 - INFO - task UUID: 349e9cbe-d675-411f-b6b8-be846c27902c...
+2024-12-04 10:06:28,954 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,955 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,955 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,956 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,956 - INFO - number of orbitals:  55
+2024-12-04 10:06:28,956 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,956 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,956 - INFO - moving on ...
+2024-12-04 10:06:28,956 - INFO - task UUID: 3eccbccf-e84a-44b9-b775-cef772cd84f0...
+2024-12-04 10:06:28,956 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,956 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,956 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,957 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,958 - INFO - number of orbitals:  69
+2024-12-04 10:06:28,958 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,958 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,958 - INFO - moving on ...
+2024-12-04 10:06:28,958 - INFO - task UUID: 4c240146-6b8b-4fa5-88e4-41cbd39c8ac3...
+2024-12-04 10:06:28,958 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,958 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,958 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,959 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,960 - INFO - number of orbitals:  31
+2024-12-04 10:06:28,960 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,960 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,960 - INFO - moving on ...
+2024-12-04 10:06:28,960 - INFO - task UUID: c582e543-075c-4fa1-b189-5e7455286d82...
+2024-12-04 10:06:28,960 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,960 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,960 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,961 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,961 - INFO - number of orbitals:  45
+2024-12-04 10:06:28,961 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,961 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,962 - INFO - moving on ...
+2024-12-04 10:06:28,962 - INFO - task UUID: 3fa3940d-8a68-44ae-9223-7346404651e6...
+2024-12-04 10:06:28,962 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,962 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,962 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,963 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,963 - INFO - number of orbitals:  31
+2024-12-04 10:06:28,963 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,963 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,963 - INFO - moving on ...
+2024-12-04 10:06:28,963 - INFO - task UUID: eadd62e9-ee3d-4193-94de-7735a529edce...
+2024-12-04 10:06:28,963 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,963 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,963 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,964 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,965 - INFO - number of orbitals:  45
+2024-12-04 10:06:28,965 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,965 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,965 - INFO - moving on ...
+2024-12-04 10:06:28,965 - INFO - task UUID: b900c4a3-fe87-4df7-96b7-2767ccdc1d56...
+2024-12-04 10:06:28,965 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,965 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,965 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,966 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,967 - INFO - number of orbitals:  31
+2024-12-04 10:06:28,967 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,967 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,967 - INFO - moving on ...
+2024-12-04 10:06:28,967 - INFO - task UUID: 7fc4c1d7-3469-40a3-9cd8-4354b6acf01d...
+2024-12-04 10:06:28,967 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,967 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,967 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,968 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,968 - INFO - number of orbitals:  45
+2024-12-04 10:06:28,968 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,968 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,969 - INFO - moving on ...
+2024-12-04 10:06:28,969 - INFO - task UUID: 09b81c3d-aee1-4bc3-98ce-a72da477b108...
+2024-12-04 10:06:28,969 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,969 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,969 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,970 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,970 - INFO - number of orbitals:  25
+2024-12-04 10:06:28,970 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,970 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,970 - INFO - moving on ...
+2024-12-04 10:06:28,970 - INFO - task UUID: 87d59f7c-e397-42dc-aa6e-00200d8697aa...
+2024-12-04 10:06:28,970 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,970 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,970 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,971 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,972 - INFO - number of orbitals:  39
+2024-12-04 10:06:28,972 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,972 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,972 - INFO - moving on ...
+2024-12-04 10:06:28,972 - INFO - parsing ../problem_instances/problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json
+2024-12-04 10:06:28,972 - INFO - problem_instance UUID: d5c7ab73-dfc1-499e-9027-601476004107
+2024-12-04 10:06:28,972 - INFO - problem_instance short name: Cu_1
+2024-12-04 10:06:28,972 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,972 - INFO - task UUID: 5f5fee92-5821-4d38-a54a-d204660f205f...
+2024-12-04 10:06:28,973 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,974 - INFO - number of orbitals:  54
+2024-12-04 10:06:28,974 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,974 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,974 - INFO - moving on ...
+2024-12-04 10:06:28,974 - INFO - task UUID: 1c7f5399-8982-4daf-81a5-7cef4e4588cc...
+2024-12-04 10:06:28,975 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,975 - INFO - number of orbitals:  88
+2024-12-04 10:06:28,975 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,975 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,975 - INFO - moving on ...
+2024-12-04 10:06:28,975 - INFO - parsing ../problem_instances/problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json
+2024-12-04 10:06:28,975 - INFO - problem_instance UUID: 886ad5bf-d487-48c8-b08c-c9f82b84ed5d
+2024-12-04 10:06:28,975 - INFO - problem_instance short name: CuO_0
+2024-12-04 10:06:28,975 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,975 - INFO - task UUID: 37e1f17b-384d-423d-860b-c75b9dcff951...
+2024-12-04 10:06:28,976 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,976 - INFO - number of orbitals:  76
+2024-12-04 10:06:28,976 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,976 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,976 - INFO - moving on ...
+2024-12-04 10:06:28,976 - INFO - parsing ../problem_instances/problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json
+2024-12-04 10:06:28,977 - INFO - problem_instance UUID: e3e78b41-577d-4536-a63f-7e968eeb6493
+2024-12-04 10:06:28,977 - INFO - problem_instance short name: f2_0
+2024-12-04 10:06:28,977 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,977 - INFO - task UUID: 94fc2317-29af-43a1-aaec-dade9850ca27...
+2024-12-04 10:06:28,978 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,978 - INFO - number of orbitals:  28
+2024-12-04 10:06:28,978 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,978 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,978 - INFO - moving on ...
+2024-12-04 10:06:28,978 - INFO - task UUID: fa8e83f2-cec5-4609-9b77-d713608a6b53...
+2024-12-04 10:06:28,979 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,979 - INFO - number of orbitals:  110
+2024-12-04 10:06:28,979 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,979 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,979 - INFO - moving on ...
+2024-12-04 10:06:28,979 - INFO - task UUID: 3fb371ad-c738-40ae-b9ae-80e5bce8f2ac...
+2024-12-04 10:06:28,980 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,980 - INFO - number of orbitals:  60
+2024-12-04 10:06:28,980 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,980 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,980 - INFO - moving on ...
+2024-12-04 10:06:28,980 - INFO - parsing ../problem_instances/problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json
+2024-12-04 10:06:28,981 - INFO - problem_instance UUID: 5524b5e5-adba-4322-9808-69e75e4335b2
+2024-12-04 10:06:28,981 - INFO - problem_instance short name: h3_c_o_h_0
+2024-12-04 10:06:28,981 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,981 - INFO - task UUID: fc3586af-0290-4a4a-81e1-422a1d331a09...
+2024-12-04 10:06:28,982 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,982 - INFO - number of orbitals:  48
+2024-12-04 10:06:28,982 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,982 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,982 - INFO - moving on ...
+2024-12-04 10:06:28,982 - INFO - task UUID: 7ecc9a42-2b18-4179-81ec-583598fa579b...
+2024-12-04 10:06:28,983 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,983 - INFO - number of orbitals:  116
+2024-12-04 10:06:28,983 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,983 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,983 - INFO - moving on ...
+2024-12-04 10:06:28,983 - INFO - parsing ../problem_instances/problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json
+2024-12-04 10:06:28,983 - INFO - problem_instance UUID: e48e7467-1fcd-478b-a599-f4ce881c57b9
+2024-12-04 10:06:28,983 - INFO - problem_instance short name: li_f_0
+2024-12-04 10:06:28,983 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,983 - INFO - task UUID: 80043b93-039c-4d5a-abcb-84b8f25f7abb...
+2024-12-04 10:06:28,984 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,984 - INFO - number of orbitals:  28
+2024-12-04 10:06:28,985 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,985 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,985 - INFO - moving on ...
+2024-12-04 10:06:28,985 - INFO - task UUID: 0485949f-722c-49ee-a748-eec54801f021...
+2024-12-04 10:06:28,986 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,986 - INFO - number of orbitals:  110
+2024-12-04 10:06:28,986 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,986 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,986 - INFO - moving on ...
+2024-12-04 10:06:28,986 - INFO - task UUID: b80345ff-5df9-4fb3-86ab-0a25188b296d...
+2024-12-04 10:06:28,987 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,987 - INFO - number of orbitals:  60
+2024-12-04 10:06:28,987 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:28,987 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:28,987 - INFO - moving on ...
+2024-12-04 10:06:28,987 - INFO - parsing ../problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
+2024-12-04 10:06:28,987 - INFO - problem_instance UUID: dc8bdc56-5ebd-4996-6b81-81b1a06d8c76
+2024-12-04 10:06:28,987 - INFO - problem_instance short name: blue_dimer
+2024-12-04 10:06:28,987 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-04 10:06:28,987 - INFO - task UUID: 9da97ef6-4bad-4c82-8576-9b8e539a7ba8...
+2024-12-04 10:06:28,988 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:28,988 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:28,988 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:28,989 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:28,989 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:28,989 - INFO - number of supporting files: 1
+2024-12-04 10:06:28,989 - INFO - supporting data file UUID: 46967cfc-d867-40e8-bef0-9655c46cef29.
+2024-12-04 10:06:28,989 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz.
+2024-12-04 10:06:28,989 - INFO - assuming fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz is an FCIDUMP file.
+2024-12-04 10:06:28,999 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,000 - INFO - instance_data_object_uuid 46967cfc-d867-40e8-bef0-9655c46cef29 is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,000 - INFO - task UUID: f20db1b1-86e3-4ddf-96ff-a6d37f331935...
+2024-12-04 10:06:29,000 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,000 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,000 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,001 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,002 - INFO - number of orbitals:  22
+2024-12-04 10:06:29,002 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,002 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,002 - INFO - moving on ...
+2024-12-04 10:06:29,002 - INFO - task UUID: 742be33c-0982-4b06-b324-1d86242e28d9...
+2024-12-04 10:06:29,002 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,002 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,002 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,003 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,004 - INFO - number of orbitals:  34
+2024-12-04 10:06:29,004 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,004 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,004 - INFO - moving on ...
+2024-12-04 10:06:29,004 - INFO - task UUID: 3b49563d-948a-4ecb-84a0-d3c0c2c0d217...
+2024-12-04 10:06:29,004 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,004 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,004 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,005 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,006 - INFO - number of orbitals:  36
+2024-12-04 10:06:29,006 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,006 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,006 - INFO - moving on ...
+2024-12-04 10:06:29,006 - INFO - task UUID: 950da653-13ce-4cd7-95d8-5045ab03d4bc...
+2024-12-04 10:06:29,006 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,006 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,006 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,007 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,007 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,008 - INFO - number of supporting files: 1
+2024-12-04 10:06:29,008 - INFO - supporting data file UUID: a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.
+2024-12-04 10:06:29,008 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz.
+2024-12-04 10:06:29,008 - INFO - assuming fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz is an FCIDUMP file.
+2024-12-04 10:06:29,018 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,018 - INFO - instance_data_object_uuid a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,018 - INFO - task UUID: 13821f5c-78a6-485c-9006-a17a234cde9f...
+2024-12-04 10:06:29,018 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,019 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,019 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,020 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,020 - INFO - number of orbitals:  22
+2024-12-04 10:06:29,021 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,021 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,021 - INFO - moving on ...
+2024-12-04 10:06:29,021 - INFO - task UUID: 765594e5-44ac-41a2-89a7-f2ac03536379...
+2024-12-04 10:06:29,021 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,021 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,021 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,022 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,022 - INFO - number of orbitals:  34
+2024-12-04 10:06:29,023 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,023 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,023 - INFO - moving on ...
+2024-12-04 10:06:29,023 - INFO - task UUID: 858b9683-fc6c-4ebe-8c33-27f0d848f24f...
+2024-12-04 10:06:29,023 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,023 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,023 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,024 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,024 - INFO - number of orbitals:  36
+2024-12-04 10:06:29,024 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,024 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,024 - INFO - moving on ...
+2024-12-04 10:06:29,025 - INFO - task UUID: 1a013e9f-7eab-4a1b-b486-1d9e2d99e754...
+2024-12-04 10:06:29,025 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,025 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,025 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,026 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,026 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,026 - INFO - number of supporting files: 1
+2024-12-04 10:06:29,026 - INFO - supporting data file UUID: 6bf3207c-664b-4ed3-8e74-82b42e277234.
+2024-12-04 10:06:29,026 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz.
+2024-12-04 10:06:29,026 - INFO - assuming fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz is an FCIDUMP file.
+2024-12-04 10:06:29,036 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,037 - INFO - instance_data_object_uuid 6bf3207c-664b-4ed3-8e74-82b42e277234 is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,037 - INFO - task UUID: 001a0d11-165a-49c5-a334-643023029f40...
+2024-12-04 10:06:29,037 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,037 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,037 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,038 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,039 - INFO - number of orbitals:  28
+2024-12-04 10:06:29,039 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,039 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,039 - INFO - moving on ...
+2024-12-04 10:06:29,039 - INFO - task UUID: 1c9508e3-b9fe-44f1-ae58-c6339ef43f47...
+2024-12-04 10:06:29,039 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,039 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,039 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,040 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,041 - INFO - number of orbitals:  34
+2024-12-04 10:06:29,041 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,041 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,041 - INFO - moving on ...
+2024-12-04 10:06:29,041 - INFO - task UUID: 6713517a-ab65-4381-aae1-0839dcd6c1a0...
+2024-12-04 10:06:29,041 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,041 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,041 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,042 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,043 - INFO - number of orbitals:  36
+2024-12-04 10:06:29,043 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,043 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,043 - INFO - moving on ...
+2024-12-04 10:06:29,043 - INFO - parsing ../problem_instances/problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json
+2024-12-04 10:06:29,043 - INFO - problem_instance UUID: 18e1973e-d6cf-48d6-9ca4-c1af21ff7c98
+2024-12-04 10:06:29,043 - INFO - problem_instance short name: V_1
+2024-12-04 10:06:29,043 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,043 - INFO - task UUID: 6d0f8edd-507f-43d5-9960-9ad49532ee42...
+2024-12-04 10:06:29,044 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,044 - INFO - number of orbitals:  54
+2024-12-04 10:06:29,044 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,044 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,044 - INFO - moving on ...
+2024-12-04 10:06:29,044 - INFO - task UUID: 106deaf8-422f-4e06-bf25-6191abd6eecf...
+2024-12-04 10:06:29,045 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,045 - INFO - number of orbitals:  88
+2024-12-04 10:06:29,046 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,046 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,046 - INFO - moving on ...
+2024-12-04 10:06:29,046 - INFO - parsing ../problem_instances/problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
+2024-12-04 10:06:29,046 - INFO - problem_instance UUID: 90d4e4fc-1216-4846-b45f-198c0530e29b
+2024-12-04 10:06:29,046 - INFO - problem_instance short name: mo2_n2
+2024-12-04 10:06:29,046 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,046 - INFO - task UUID: e3a07092-d1e5-4867-a4d7-d0258f9df6db...
+2024-12-04 10:06:29,046 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,046 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,046 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,047 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,048 - INFO - number of orbitals:  69
+2024-12-04 10:06:29,048 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,048 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,048 - INFO - moving on ...
+2024-12-04 10:06:29,048 - INFO - task UUID: 138733f0-08f5-4077-b848-813c8ec53c79...
+2024-12-04 10:06:29,048 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,048 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,048 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,049 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,049 - INFO - number of orbitals:  70
+2024-12-04 10:06:29,049 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,050 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,050 - INFO - moving on ...
+2024-12-04 10:06:29,050 - INFO - task UUID: 79b74ad4-afa8-458f-87a3-a5ec339056c6...
+2024-12-04 10:06:29,050 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,050 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,050 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,051 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,051 - INFO - number of orbitals:  69
+2024-12-04 10:06:29,051 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,051 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,051 - INFO - moving on ...
+2024-12-04 10:06:29,051 - INFO - parsing ../problem_instances/problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json
+2024-12-04 10:06:29,052 - INFO - problem_instance UUID: 11c8be98-d9c9-40ea-8d88-ea8c555028f6
+2024-12-04 10:06:29,052 - INFO - problem_instance short name: Mn_1
+2024-12-04 10:06:29,052 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,052 - INFO - task UUID: 9d82f7d4-165d-4499-8add-361a770d1d44...
+2024-12-04 10:06:29,053 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,053 - INFO - number of orbitals:  54
+2024-12-04 10:06:29,053 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,053 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,053 - INFO - moving on ...
+2024-12-04 10:06:29,053 - INFO - task UUID: 29eecba9-3d4d-4672-8b19-475f53b2f1be...
+2024-12-04 10:06:29,054 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,054 - INFO - number of orbitals:  88
+2024-12-04 10:06:29,054 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,054 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,054 - INFO - moving on ...
+2024-12-04 10:06:29,054 - INFO - parsing ../problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json
+2024-12-04 10:06:29,054 - INFO - problem_instance UUID: b8fe08a4-82fe-4636-9812-b1e0666f95b5
+2024-12-04 10:06:29,054 - INFO - problem_instance short name: Cr_0
+2024-12-04 10:06:29,054 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,054 - INFO - task UUID: 5d85532e-9116-48a1-9810-7925c9ed9c57...
+2024-12-04 10:06:29,055 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,055 - INFO - number of orbitals:  54
+2024-12-04 10:06:29,056 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,056 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,056 - INFO - moving on ...
+2024-12-04 10:06:29,056 - INFO - task UUID: 35b59fd4-e046-4d69-ba52-4b94a7777ac3...
+2024-12-04 10:06:29,057 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,057 - INFO - number of orbitals:  88
+2024-12-04 10:06:29,057 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,057 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,057 - INFO - moving on ...
+2024-12-04 10:06:29,057 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
+2024-12-04 10:06:29,057 - INFO - problem_instance UUID: 42958a3e-8b35-4992-acd8-6711848066c1
+2024-12-04 10:06:29,057 - INFO - problem_instance short name: planted_solution_0006
+2024-12-04 10:06:29,057 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,057 - INFO - task UUID: d28f02ba-d43f-4df9-a01a-f1e8ac326e08...
+2024-12-04 10:06:29,058 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,058 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,058 - INFO - number of supporting files: 1
+2024-12-04 10:06:29,058 - INFO - supporting data file UUID: a4b9a6bd-4479-44b2-b172-642f74396781.
+2024-12-04 10:06:29,058 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz.
+2024-12-04 10:06:29,058 - INFO - assuming fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz is an FCIDUMP file.
+2024-12-04 10:06:29,068 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,068 - INFO - instance_data_object_uuid a4b9a6bd-4479-44b2-b172-642f74396781 is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,068 - INFO - parsing ../problem_instances/problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json
+2024-12-04 10:06:29,068 - INFO - problem_instance UUID: 2e61ba35-b6b0-42b5-b3e8-d25bd83145ba
+2024-12-04 10:06:29,068 - INFO - problem_instance short name: p2_0
+2024-12-04 10:06:29,068 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,068 - INFO - task UUID: 084acde0-d1c7-4721-aa45-acb4832e0998...
+2024-12-04 10:06:29,069 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,070 - INFO - number of orbitals:  36
+2024-12-04 10:06:29,070 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,070 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,070 - INFO - moving on ...
+2024-12-04 10:06:29,070 - INFO - task UUID: e61df0de-0a97-4204-9fb9-3995c30d7999...
+2024-12-04 10:06:29,071 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,071 - INFO - number of orbitals:  118
+2024-12-04 10:06:29,071 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,071 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,071 - INFO - moving on ...
+2024-12-04 10:06:29,071 - INFO - task UUID: 23a06c81-be81-4f88-98ab-9e7030c909ef...
+2024-12-04 10:06:29,072 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,072 - INFO - number of orbitals:  68
+2024-12-04 10:06:29,072 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,072 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,072 - INFO - moving on ...
+2024-12-04 10:06:29,072 - INFO - parsing ../problem_instances/problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json
+2024-12-04 10:06:29,072 - INFO - problem_instance UUID: 0b91f99e-8de5-415d-a78e-f80e45d621ca
+2024-12-04 10:06:29,072 - INFO - problem_instance short name: TiO_0
+2024-12-04 10:06:29,072 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,072 - INFO - task UUID: 84aa9e2d-18e6-4689-9274-28e89ef44080...
+2024-12-04 10:06:29,073 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,073 - INFO - number of orbitals:  76
+2024-12-04 10:06:29,074 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,074 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,074 - INFO - moving on ...
+2024-12-04 10:06:29,074 - INFO - parsing ../problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json
+2024-12-04 10:06:29,074 - INFO - problem_instance UUID: b1c5ac4e-9b94-4e89-9557-da2026933172
+2024-12-04 10:06:29,074 - INFO - problem_instance short name: c2_h6_0
+2024-12-04 10:06:29,074 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,074 - INFO - task UUID: 15a25e30-cba9-4f63-80a6-ef95a8c79d41...
+2024-12-04 10:06:29,075 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,075 - INFO - number of orbitals:  58
+2024-12-04 10:06:29,075 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,075 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,075 - INFO - moving on ...
+2024-12-04 10:06:29,075 - INFO - parsing ../problem_instances/problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json
+2024-12-04 10:06:29,075 - INFO - problem_instance UUID: 2140edd4-8eb3-4270-b753-278334998e3d
+2024-12-04 10:06:29,075 - INFO - problem_instance short name: CrO_0
+2024-12-04 10:06:29,075 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,075 - INFO - task UUID: e0101b06-dfd6-4caa-8580-a9815b225204...
+2024-12-04 10:06:29,076 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,076 - INFO - number of orbitals:  76
+2024-12-04 10:06:29,076 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,076 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,076 - INFO - moving on ...
+2024-12-04 10:06:29,076 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
+2024-12-04 10:06:29,077 - INFO - problem_instance UUID: 8db449b1-265b-4a66-b965-a2b4833a88d1
+2024-12-04 10:06:29,077 - INFO - problem_instance short name: planted_solution_0009
+2024-12-04 10:06:29,077 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,077 - INFO - task UUID: 8f373cb0-952d-48c6-a871-8a10e52e7c19...
+2024-12-04 10:06:29,078 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,078 - INFO - number of orbitals:  69
+2024-12-04 10:06:29,078 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,078 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,078 - INFO - moving on ...
+2024-12-04 10:06:29,078 - INFO - parsing ../problem_instances/problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json
+2024-12-04 10:06:29,078 - INFO - problem_instance UUID: d712afaf-6ec4-42d9-b5fd-1edee3ec1046
+2024-12-04 10:06:29,078 - INFO - problem_instance short name: O_1
+2024-12-04 10:06:29,078 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,078 - INFO - task UUID: 752966e5-7de7-4506-82ae-6b22cd54b1c1...
+2024-12-04 10:06:29,079 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,079 - INFO - number of orbitals:  22
+2024-12-04 10:06:29,079 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,079 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,079 - INFO - moving on ...
+2024-12-04 10:06:29,079 - INFO - task UUID: 64122cc6-e1bb-4c11-8d00-2189d27194f1...
+2024-12-04 10:06:29,080 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,080 - INFO - number of orbitals:  79
+2024-12-04 10:06:29,080 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,081 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,081 - INFO - moving on ...
+2024-12-04 10:06:29,081 - INFO - task UUID: f9bdbb3b-91b6-43f3-93ca-bef1e10d3835...
+2024-12-04 10:06:29,081 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,082 - INFO - number of orbitals:  45
+2024-12-04 10:06:29,082 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,082 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,082 - INFO - moving on ...
+2024-12-04 10:06:29,082 - INFO - parsing ../problem_instances/problem_instance.benzene.f377cc27-366a-45af-b45a-c8478e4b6199.json
+2024-12-04 10:06:29,082 - INFO - problem_instance UUID: f377cc27-366a-45af-b45a-c8478e4b6199
+2024-12-04 10:06:29,082 - INFO - problem_instance short name: benzene
+2024-12-04 10:06:29,082 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,082 - INFO - task UUID: b86457a4-abf4-43c9-9c08-2397e95b7c0f...
+2024-12-04 10:06:29,082 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,082 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,082 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,083 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,084 - INFO - number of orbitals:  30
+2024-12-04 10:06:29,084 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,084 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,084 - INFO - moving on ...
+2024-12-04 10:06:29,084 - INFO - task UUID: 7148b36a-0571-4a41-9239-19a97339f68a...
+2024-12-04 10:06:29,084 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,084 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,084 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,085 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,085 - INFO - number of orbitals:  108
+2024-12-04 10:06:29,085 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,085 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,086 - INFO - moving on ...
+2024-12-04 10:06:29,086 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
+2024-12-04 10:06:29,086 - INFO - problem_instance UUID: 766ba2da-e72a-4e03-a739-f97269026fc4
+2024-12-04 10:06:29,086 - INFO - problem_instance short name: planted_solution_0011
+2024-12-04 10:06:29,086 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,086 - INFO - task UUID: 0021e256-8e13-42db-839d-e9155e8af82c...
+2024-12-04 10:06:29,087 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,087 - INFO - number of orbitals:  31
+2024-12-04 10:06:29,087 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,087 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,087 - INFO - moving on ...
+2024-12-04 10:06:29,087 - INFO - parsing ../problem_instances/problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json
+2024-12-04 10:06:29,087 - INFO - problem_instance UUID: 13c7144d-047e-4431-8d02-0b1d14c0526b
+2024-12-04 10:06:29,087 - INFO - problem_instance short name: si_h4_0
+2024-12-04 10:06:29,087 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,087 - INFO - task UUID: 2eaee11d-c1a0-4d2b-b29b-a38e658572f2...
+2024-12-04 10:06:29,088 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,088 - INFO - number of orbitals:  38
+2024-12-04 10:06:29,088 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,088 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,088 - INFO - moving on ...
+2024-12-04 10:06:29,088 - INFO - task UUID: 6ca72d49-425b-43f3-96e7-4067bacd0596...
+2024-12-04 10:06:29,089 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,089 - INFO - number of orbitals:  90
+2024-12-04 10:06:29,090 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,090 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,090 - INFO - moving on ...
+2024-12-04 10:06:29,090 - INFO - parsing ../problem_instances/problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json
+2024-12-04 10:06:29,090 - INFO - problem_instance UUID: 02a8c4e9-9d15-4742-b4cc-7f47f69da0e5
+2024-12-04 10:06:29,090 - INFO - problem_instance short name: Cr_1
+2024-12-04 10:06:29,090 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,090 - INFO - task UUID: b24b71b9-971a-4aca-9fc0-7198d16ca9ed...
+2024-12-04 10:06:29,091 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,091 - INFO - number of orbitals:  54
+2024-12-04 10:06:29,091 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,091 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,091 - INFO - moving on ...
+2024-12-04 10:06:29,091 - INFO - task UUID: e604a906-55fa-4b3f-bf17-c24a30312b84...
+2024-12-04 10:06:29,092 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,092 - INFO - number of orbitals:  135
+2024-12-04 10:06:29,092 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,092 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,092 - INFO - moving on ...
+2024-12-04 10:06:29,092 - INFO - task UUID: f4b120e9-acd0-4c7c-89e2-cc082f52f5cf...
+2024-12-04 10:06:29,093 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,093 - INFO - number of orbitals:  88
+2024-12-04 10:06:29,093 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,093 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,094 - INFO - moving on ...
+2024-12-04 10:06:29,094 - INFO - parsing ../problem_instances/problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json
+2024-12-04 10:06:29,094 - INFO - problem_instance UUID: 33c9a058-7a67-454c-856c-2519ba55b44d
+2024-12-04 10:06:29,094 - INFO - problem_instance short name: Fe_1
+2024-12-04 10:06:29,094 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,094 - INFO - task UUID: a7e26b10-bd6b-457c-978e-9050f6529007...
+2024-12-04 10:06:29,095 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,095 - INFO - number of orbitals:  54
+2024-12-04 10:06:29,095 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,095 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,095 - INFO - moving on ...
+2024-12-04 10:06:29,095 - INFO - task UUID: 6ab8d16c-b8f3-4780-b278-dad81646ca8c...
+2024-12-04 10:06:29,096 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,096 - INFO - number of orbitals:  88
+2024-12-04 10:06:29,096 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,096 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,096 - INFO - moving on ...
+2024-12-04 10:06:29,096 - INFO - parsing ../problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json
+2024-12-04 10:06:29,096 - INFO - problem_instance UUID: a0a07bfe-aac2-4d61-9425-009953899b3b
+2024-12-04 10:06:29,096 - INFO - problem_instance short name: si_h2_singlet_0
+2024-12-04 10:06:29,096 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,096 - INFO - task UUID: 240f7830-f4e1-4301-b0af-ab8936851796...
+2024-12-04 10:06:29,097 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,097 - INFO - number of orbitals:  28
+2024-12-04 10:06:29,097 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,097 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,097 - INFO - moving on ...
+2024-12-04 10:06:29,097 - INFO - task UUID: 50de76ad-110a-4c09-836a-64cc60c87f9a...
+2024-12-04 10:06:29,098 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,098 - INFO - number of orbitals:  119
+2024-12-04 10:06:29,098 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,098 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,098 - INFO - moving on ...
+2024-12-04 10:06:29,098 - INFO - task UUID: 5e1dcd34-1373-4f34-b9df-d738a8cf4db6...
+2024-12-04 10:06:29,099 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,100 - INFO - number of orbitals:  62
+2024-12-04 10:06:29,100 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,100 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,100 - INFO - moving on ...
+2024-12-04 10:06:29,100 - INFO - parsing ../problem_instances/problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json
+2024-12-04 10:06:29,100 - INFO - problem_instance UUID: 162f41da-af43-427c-a8bc-ae9fa97ace95
+2024-12-04 10:06:29,100 - INFO - problem_instance short name: O_0
+2024-12-04 10:06:29,100 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,100 - INFO - task UUID: 402d5237-16a3-4eb8-8bd4-5dcf2cb14c36...
+2024-12-04 10:06:29,101 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,101 - INFO - number of orbitals:  22
+2024-12-04 10:06:29,101 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,101 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,101 - INFO - moving on ...
+2024-12-04 10:06:29,101 - INFO - task UUID: b4e88a1e-f05f-4ff7-bd91-b24a5073c6ca...
+2024-12-04 10:06:29,102 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,102 - INFO - number of orbitals:  79
+2024-12-04 10:06:29,102 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,102 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,102 - INFO - moving on ...
+2024-12-04 10:06:29,102 - INFO - task UUID: 85a3a8d6-f2c7-458c-bbc3-25fd76d9afc0...
+2024-12-04 10:06:29,103 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,103 - INFO - number of orbitals:  45
+2024-12-04 10:06:29,103 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,103 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,103 - INFO - moving on ...
+2024-12-04 10:06:29,103 - INFO - parsing ../problem_instances/problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json
+2024-12-04 10:06:29,103 - INFO - problem_instance UUID: 1c3155e0-3679-4eff-bed0-57a1082672c3
+2024-12-04 10:06:29,103 - INFO - problem_instance short name: c_o_0
+2024-12-04 10:06:29,103 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,104 - INFO - task UUID: 02588640-a5ae-48e6-b28b-f6759886ab70...
+2024-12-04 10:06:29,104 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,105 - INFO - number of orbitals:  28
+2024-12-04 10:06:29,105 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,105 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,105 - INFO - moving on ...
+2024-12-04 10:06:29,105 - INFO - task UUID: 7ea61c79-c0e5-453b-8fd0-b176cb8821a7...
+2024-12-04 10:06:29,106 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,106 - INFO - number of orbitals:  110
+2024-12-04 10:06:29,106 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,106 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,106 - INFO - moving on ...
+2024-12-04 10:06:29,106 - INFO - task UUID: a92f6594-5ccc-4385-9cb5-8c21b4407dcf...
+2024-12-04 10:06:29,107 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,107 - INFO - number of orbitals:  60
+2024-12-04 10:06:29,107 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,107 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,107 - INFO - moving on ...
+2024-12-04 10:06:29,107 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
+2024-12-04 10:06:29,107 - INFO - problem_instance UUID: e0adafc5-789e-43e6-8f9e-e718da28de3a
+2024-12-04 10:06:29,107 - INFO - problem_instance short name: planted_solution_0004
+2024-12-04 10:06:29,107 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,107 - INFO - task UUID: c9809448-2f3d-40d4-858d-6288a4703af4...
+2024-12-04 10:06:29,108 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,108 - INFO - number of orbitals:  70
+2024-12-04 10:06:29,108 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,108 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,108 - INFO - moving on ...
+2024-12-04 10:06:29,108 - INFO - parsing ../problem_instances/problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json
+2024-12-04 10:06:29,108 - INFO - problem_instance UUID: 1448d27d-bfa9-470f-a6c8-864a295b66f4
+2024-12-04 10:06:29,108 - INFO - problem_instance short name: Cu_0
+2024-12-04 10:06:29,109 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,109 - INFO - task UUID: 7f0518e8-e2c8-4912-8268-4de4cd504084...
+2024-12-04 10:06:29,109 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,110 - INFO - number of orbitals:  54
+2024-12-04 10:06:29,110 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,110 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,110 - INFO - moving on ...
+2024-12-04 10:06:29,110 - INFO - task UUID: 0f5171c4-cf55-4a82-99a2-c72edebce9c9...
+2024-12-04 10:06:29,111 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,111 - INFO - number of orbitals:  88
+2024-12-04 10:06:29,111 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,111 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,111 - INFO - moving on ...
+2024-12-04 10:06:29,111 - INFO - parsing ../problem_instances/problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json
+2024-12-04 10:06:29,111 - INFO - problem_instance UUID: f90280cc-c860-4ff1-a9ec-4841cec989f7
+2024-12-04 10:06:29,111 - INFO - problem_instance short name: c_s_0
+2024-12-04 10:06:29,111 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,111 - INFO - task UUID: 886855d3-f1a7-4004-a736-417360e81d0a...
+2024-12-04 10:06:29,112 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,112 - INFO - number of orbitals:  32
+2024-12-04 10:06:29,112 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,112 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,112 - INFO - moving on ...
+2024-12-04 10:06:29,112 - INFO - task UUID: 57830810-1133-4c19-9a19-30183dd86a9f...
+2024-12-04 10:06:29,113 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,113 - INFO - number of orbitals:  64
+2024-12-04 10:06:29,113 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,113 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,114 - INFO - moving on ...
+2024-12-04 10:06:29,114 - INFO - parsing ../problem_instances/problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json
+2024-12-04 10:06:29,114 - INFO - problem_instance UUID: bcc86483-2a7e-4271-b6fc-238ef5e682f6
+2024-12-04 10:06:29,114 - INFO - problem_instance short name: VO_0
+2024-12-04 10:06:29,114 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,114 - INFO - task UUID: 63c089b2-1940-4301-89d6-93ecc98c07f1...
+2024-12-04 10:06:29,115 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,115 - INFO - number of orbitals:  76
+2024-12-04 10:06:29,115 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,115 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,115 - INFO - moving on ...
+2024-12-04 10:06:29,115 - INFO - parsing ../problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-04 10:06:29,115 - INFO - problem_instance UUID: 7437abf0-1394-47ce-9218-d181f1732112
+2024-12-04 10:06:29,115 - INFO - problem_instance short name: ScO_0
+2024-12-04 10:06:29,115 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,115 - INFO - task UUID: 9fa4fc3a-b0b9-4eaa-99ee-0469ae5a511d...
+2024-12-04 10:06:29,116 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,116 - INFO - number of orbitals:  76
+2024-12-04 10:06:29,116 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,116 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,116 - INFO - moving on ...
+2024-12-04 10:06:29,116 - INFO - parsing ../problem_instances/problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
+2024-12-04 10:06:29,117 - INFO - problem_instance UUID: cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8
+2024-12-04 10:06:29,117 - INFO - problem_instance short name: mn_mono
+2024-12-04 10:06:29,117 - INFO - contains 8 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,117 - INFO - task UUID: de3ea361-c2d3-4ab6-add4-ccd43cea6aa8...
+2024-12-04 10:06:29,117 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,117 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,117 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,118 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,118 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,118 - INFO - number of supporting files: 1
+2024-12-04 10:06:29,119 - INFO - supporting data file UUID: 68af0b80-3d27-4aba-84f9-bcdd30a9255b.
+2024-12-04 10:06:29,119 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz.
+2024-12-04 10:06:29,119 - INFO - assuming fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz is an FCIDUMP file.
+2024-12-04 10:06:29,129 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,129 - INFO - instance_data_object_uuid 68af0b80-3d27-4aba-84f9-bcdd30a9255b is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,129 - INFO - task UUID: 6c39d3a7-c71a-4049-a8c7-3a3a4b61d8da...
+2024-12-04 10:06:29,129 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,129 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,129 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,130 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,131 - INFO - number of orbitals:  30
+2024-12-04 10:06:29,131 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,131 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,131 - INFO - moving on ...
+2024-12-04 10:06:29,131 - INFO - task UUID: 1ade03f3-06b1-4e95-b271-fea5a6343829...
+2024-12-04 10:06:29,131 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,131 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,131 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,132 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,133 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,133 - INFO - number of supporting files: 1
+2024-12-04 10:06:29,133 - INFO - supporting data file UUID: f738fcd6-7ddc-4d70-8ff9-4019e3718b04.
+2024-12-04 10:06:29,133 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz.
+2024-12-04 10:06:29,133 - INFO - assuming fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz is an FCIDUMP file.
+2024-12-04 10:06:29,143 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,143 - INFO - instance_data_object_uuid f738fcd6-7ddc-4d70-8ff9-4019e3718b04 is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,143 - INFO - task UUID: ff0da1e2-2c76-4589-aefa-c13bb1a1ef8f...
+2024-12-04 10:06:29,143 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,143 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,143 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,144 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,145 - INFO - number of orbitals:  31
+2024-12-04 10:06:29,145 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,145 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,145 - INFO - moving on ...
+2024-12-04 10:06:29,145 - INFO - task UUID: a9c90f98-6557-44d2-9ca0-0c9122f4080c...
+2024-12-04 10:06:29,145 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,145 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,145 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,146 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,147 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,147 - INFO - number of supporting files: 1
+2024-12-04 10:06:29,147 - INFO - supporting data file UUID: 027490ba-34f9-4340-89ab-27fd110d2821.
+2024-12-04 10:06:29,147 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz.
+2024-12-04 10:06:29,147 - INFO - assuming fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz is an FCIDUMP file.
+2024-12-04 10:06:29,157 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,157 - INFO - instance_data_object_uuid 027490ba-34f9-4340-89ab-27fd110d2821 is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,157 - INFO - task UUID: a16168e2-98cd-430d-a180-84f64b4d5e75...
+2024-12-04 10:06:29,157 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,157 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,157 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,158 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,159 - INFO - number of orbitals:  31
+2024-12-04 10:06:29,159 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,159 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,159 - INFO - moving on ...
+2024-12-04 10:06:29,159 - INFO - task UUID: 590c2f0b-964b-4d09-96ad-101a9be59cab...
+2024-12-04 10:06:29,159 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,159 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,159 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,160 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,161 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,161 - INFO - number of supporting files: 1
+2024-12-04 10:06:29,161 - INFO - supporting data file UUID: 72343006-774e-4192-b481-fa840ed25573.
+2024-12-04 10:06:29,161 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz.
+2024-12-04 10:06:29,161 - INFO - assuming fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz is an FCIDUMP file.
+2024-12-04 10:06:29,171 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,171 - INFO - instance_data_object_uuid 72343006-774e-4192-b481-fa840ed25573 is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,171 - INFO - task UUID: 6e617348-d0b3-4b6d-9923-ea54ba5cf751...
+2024-12-04 10:06:29,171 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,171 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,171 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,172 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,173 - INFO - number of orbitals:  31
+2024-12-04 10:06:29,173 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,173 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,173 - INFO - moving on ...
+2024-12-04 10:06:29,173 - INFO - parsing ../problem_instances/problem_instance.ozone.9560107e-f1ad-4480-aa51-ef03edda6e19.json
+2024-12-04 10:06:29,173 - INFO - problem_instance UUID: 9560107e-f1ad-4480-aa51-ef03edda6e19
+2024-12-04 10:06:29,173 - INFO - problem_instance short name: ozone
+2024-12-04 10:06:29,173 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,173 - INFO - task UUID: 881f5275-83eb-470c-80fe-eebb7ced30e9...
+2024-12-04 10:06:29,173 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,173 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,173 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,174 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,175 - INFO - number of orbitals:  42
+2024-12-04 10:06:29,175 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,175 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,175 - INFO - moving on ...
+2024-12-04 10:06:29,175 - INFO - task UUID: e0de65ed-e45e-46e0-a57b-c6ad4efbdafe...
+2024-12-04 10:06:29,175 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,175 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,175 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,176 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,176 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,177 - INFO - number of supporting files: 1
+2024-12-04 10:06:29,177 - INFO - supporting data file UUID: 598f7475-c056-4a46-8d20-5159c73e5d02.
+2024-12-04 10:06:29,177 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz.
+2024-12-04 10:06:29,177 - INFO - assuming FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz is an FCIDUMP file.
+2024-12-04 10:06:29,186 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,187 - INFO - instance_data_object_uuid 598f7475-c056-4a46-8d20-5159c73e5d02 is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,187 - INFO - task UUID: 6918e02b-1e04-40bf-a800-1c9ed100d261...
+2024-12-04 10:06:29,187 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,187 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,187 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,188 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,188 - INFO - number of orbitals:  90
+2024-12-04 10:06:29,189 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,189 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,189 - INFO - moving on ...
+2024-12-04 10:06:29,189 - INFO - task UUID: a2ad41b8-37bb-44e1-be3e-df1052952e9c...
+2024-12-04 10:06:29,189 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,189 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,189 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,190 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,190 - INFO - number of orbitals:  42
+2024-12-04 10:06:29,190 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,190 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,190 - INFO - moving on ...
+2024-12-04 10:06:29,190 - INFO - task UUID: b4968ccd-6711-4173-8f80-f16094b3e0cd...
+2024-12-04 10:06:29,190 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,190 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,190 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,192 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,192 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,192 - INFO - number of supporting files: 1
+2024-12-04 10:06:29,192 - INFO - supporting data file UUID: 93698b08-3188-4961-b551-50ac2c1e62b3.
+2024-12-04 10:06:29,192 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz.
+2024-12-04 10:06:29,192 - INFO - assuming FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz is an FCIDUMP file.
+2024-12-04 10:06:29,202 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,203 - INFO - instance_data_object_uuid 93698b08-3188-4961-b551-50ac2c1e62b3 is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,203 - INFO - task UUID: ee2925f1-a302-4c21-b33c-5cb30b10270f...
+2024-12-04 10:06:29,203 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,203 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,203 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,204 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,204 - INFO - number of orbitals:  90
+2024-12-04 10:06:29,204 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,204 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,204 - INFO - moving on ...
+2024-12-04 10:06:29,205 - INFO - parsing ../problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json
+2024-12-04 10:06:29,205 - INFO - problem_instance UUID: 674b572a-3d6d-4418-8cc2-4755d90367ee
+2024-12-04 10:06:29,205 - INFO - problem_instance short name: h3_c_s_h_0
+2024-12-04 10:06:29,205 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,205 - INFO - task UUID: ff159145-fd97-486b-bf16-fc766b362ea3...
+2024-12-04 10:06:29,206 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,206 - INFO - number of orbitals:  52
+2024-12-04 10:06:29,206 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,206 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,206 - INFO - moving on ...
+2024-12-04 10:06:29,206 - INFO - parsing ../problem_instances/problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json
+2024-12-04 10:06:29,206 - INFO - problem_instance UUID: 127cfea5-8a7d-45a0-9012-949816a0b8d9
+2024-12-04 10:06:29,206 - INFO - problem_instance short name: n_h3_0
+2024-12-04 10:06:29,206 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,206 - INFO - task UUID: 77c3a92c-066c-4043-a4a1-5e8324014d0b...
+2024-12-04 10:06:29,207 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,207 - INFO - number of orbitals:  29
+2024-12-04 10:06:29,208 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,208 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,208 - INFO - moving on ...
+2024-12-04 10:06:29,208 - INFO - task UUID: 1094e868-f84e-403b-9b54-50802b1cdb60...
+2024-12-04 10:06:29,209 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,209 - INFO - number of orbitals:  72
+2024-12-04 10:06:29,209 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,209 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,209 - INFO - moving on ...
+2024-12-04 10:06:29,209 - INFO - parsing ../problem_instances/problem_instance.cr_dimer.8ed1a800-a4c6-4bff-a6de-cb220554c42f.json
+2024-12-04 10:06:29,209 - INFO - problem_instance UUID: 8ed1a800-a4c6-4bff-a6de-cb220554c42f
+2024-12-04 10:06:29,209 - INFO - problem_instance short name: cr_dimer
+2024-12-04 10:06:29,209 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,209 - INFO - task UUID: 9030e9c9-0323-413c-a98e-aba16b180ba7...
+2024-12-04 10:06:29,209 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,209 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,209 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,210 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,211 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,211 - INFO - number of supporting files: 1
+2024-12-04 10:06:29,211 - INFO - supporting data file UUID: 3092dd74-660d-4c7a-9d43-16d1436e084b.
+2024-12-04 10:06:29,211 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz.
+2024-12-04 10:06:29,211 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz is an FCIDUMP file.
+2024-12-04 10:06:29,221 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,221 - INFO - instance_data_object_uuid 3092dd74-660d-4c7a-9d43-16d1436e084b is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,221 - INFO - task UUID: c7c653b0-4440-4a36-a66b-8b81a9a351c7...
+2024-12-04 10:06:29,221 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,221 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,221 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,222 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,223 - INFO - number of orbitals:  26
+2024-12-04 10:06:29,223 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,223 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,223 - INFO - moving on ...
+2024-12-04 10:06:29,223 - INFO - task UUID: 82f35801-6276-4090-a9aa-b821d94708d4...
+2024-12-04 10:06:29,223 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,223 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,223 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,224 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,224 - INFO - number of orbitals:  68
+2024-12-04 10:06:29,224 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,224 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,224 - INFO - moving on ...
+2024-12-04 10:06:29,225 - INFO - task UUID: 362386c9-f0c2-483e-a64d-52208ab9bbc1...
+2024-12-04 10:06:29,225 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,225 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,225 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,226 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,226 - INFO - number of orbitals:  76
+2024-12-04 10:06:29,226 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,226 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,226 - INFO - moving on ...
+2024-12-04 10:06:29,226 - INFO - task UUID: 61ad4cfe-b057-4dd8-bd06-ed56347745c1...
+2024-12-04 10:06:29,226 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,226 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,226 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,227 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,228 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,228 - INFO - number of supporting files: 1
+2024-12-04 10:06:29,228 - INFO - supporting data file UUID: cdf017c4-7c30-4274-9567-f5e55a6ba857.
+2024-12-04 10:06:29,228 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz.
+2024-12-04 10:06:29,228 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz is an FCIDUMP file.
+2024-12-04 10:06:29,238 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,238 - INFO - instance_data_object_uuid cdf017c4-7c30-4274-9567-f5e55a6ba857 is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,238 - INFO - task UUID: fc25a232-d249-4e1c-a9ec-360cab33f779...
+2024-12-04 10:06:29,238 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,238 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,239 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,240 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,240 - INFO - number of orbitals:  26
+2024-12-04 10:06:29,240 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,240 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,240 - INFO - moving on ...
+2024-12-04 10:06:29,240 - INFO - task UUID: b99ec02f-b46a-43fe-8a87-1b3286e072d8...
+2024-12-04 10:06:29,240 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,241 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,241 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,242 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,242 - INFO - number of orbitals:  68
+2024-12-04 10:06:29,242 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,242 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,242 - INFO - moving on ...
+2024-12-04 10:06:29,242 - INFO - task UUID: 8874bf11-f594-41df-b8a0-d2a7441904a1...
+2024-12-04 10:06:29,242 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,243 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,243 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,244 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,244 - INFO - number of orbitals:  76
+2024-12-04 10:06:29,244 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,244 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,244 - INFO - moving on ...
+2024-12-04 10:06:29,244 - INFO - task UUID: 202e6184-1e7d-4c02-a82a-f588b6abf809...
+2024-12-04 10:06:29,244 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,244 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,244 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,245 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,246 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,246 - INFO - number of supporting files: 1
+2024-12-04 10:06:29,246 - INFO - supporting data file UUID: 67acc90d-1a9e-49a7-98a1-8ca643dca272.
+2024-12-04 10:06:29,246 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz.
+2024-12-04 10:06:29,246 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz is an FCIDUMP file.
+2024-12-04 10:06:29,256 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,256 - INFO - instance_data_object_uuid 67acc90d-1a9e-49a7-98a1-8ca643dca272 is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,256 - INFO - task UUID: 7c8f0a36-cda5-4b33-bb46-4e58a15b37a1...
+2024-12-04 10:06:29,256 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,256 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,256 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,257 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,258 - INFO - number of orbitals:  26
+2024-12-04 10:06:29,258 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,258 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,258 - INFO - moving on ...
+2024-12-04 10:06:29,258 - INFO - task UUID: cbab5937-5e2f-4f3f-819e-ede8b66d7238...
+2024-12-04 10:06:29,258 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,258 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,258 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,259 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,260 - INFO - number of orbitals:  68
+2024-12-04 10:06:29,260 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,260 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,260 - INFO - moving on ...
+2024-12-04 10:06:29,260 - INFO - task UUID: c28e09e1-5983-42f7-9ecb-b271438ebcc8...
+2024-12-04 10:06:29,260 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,260 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,260 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,261 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,261 - INFO - number of orbitals:  76
+2024-12-04 10:06:29,261 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,261 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,261 - INFO - moving on ...
+2024-12-04 10:06:29,262 - INFO - parsing ../problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json
+2024-12-04 10:06:29,262 - INFO - problem_instance UUID: 3f141f05-532b-478d-b38a-2ae07baadc88
+2024-12-04 10:06:29,262 - INFO - problem_instance short name: na_cl_0
+2024-12-04 10:06:29,262 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,262 - INFO - task UUID: da831b60-89ce-4c01-96f9-c9f8a4512aab...
+2024-12-04 10:06:29,263 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,263 - INFO - number of orbitals:  36
+2024-12-04 10:06:29,263 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,263 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,263 - INFO - moving on ...
+2024-12-04 10:06:29,263 - INFO - task UUID: a2f9649f-0f47-4a5d-a6a7-b0bebc848797...
+2024-12-04 10:06:29,264 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,264 - INFO - number of orbitals:  118
+2024-12-04 10:06:29,264 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,264 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,264 - INFO - moving on ...
+2024-12-04 10:06:29,264 - INFO - task UUID: 01ec60f7-d38a-4c33-a498-659a388e10ee...
+2024-12-04 10:06:29,265 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,266 - INFO - number of orbitals:  68
+2024-12-04 10:06:29,266 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,266 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,266 - INFO - moving on ...
+2024-12-04 10:06:29,266 - INFO - parsing ../problem_instances/problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json
+2024-12-04 10:06:29,266 - INFO - problem_instance UUID: 9823b0dd-87b6-4793-9741-e8cbcf2b50c0
+2024-12-04 10:06:29,266 - INFO - problem_instance short name: Ti_1
+2024-12-04 10:06:29,266 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,266 - INFO - task UUID: 2cd76a23-0514-458a-b588-94e2d10564d3...
+2024-12-04 10:06:29,267 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,267 - INFO - number of orbitals:  54
+2024-12-04 10:06:29,267 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,267 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,267 - INFO - moving on ...
+2024-12-04 10:06:29,267 - INFO - task UUID: c7049602-5460-4277-8148-d9c66012f8f0...
+2024-12-04 10:06:29,268 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,268 - INFO - number of orbitals:  88
+2024-12-04 10:06:29,268 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,268 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,268 - INFO - moving on ...
+2024-12-04 10:06:29,268 - INFO - parsing ../problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-04 10:06:29,269 - INFO - problem_instance UUID: 0e393c20-3915-42b9-a8aa-29bf53548269
+2024-12-04 10:06:29,269 - INFO - problem_instance short name: cl2_0
+2024-12-04 10:06:29,269 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,269 - INFO - task UUID: c01649e2-8c5c-4827-a037-1ede2159e558...
+2024-12-04 10:06:29,270 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,270 - INFO - number of orbitals:  36
+2024-12-04 10:06:29,270 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,270 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,270 - INFO - moving on ...
+2024-12-04 10:06:29,270 - INFO - task UUID: 214bb702-d7bc-4141-8cf3-f6979ba0f67a...
+2024-12-04 10:06:29,271 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,271 - INFO - number of orbitals:  118
+2024-12-04 10:06:29,271 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,271 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,271 - INFO - moving on ...
+2024-12-04 10:06:29,271 - INFO - task UUID: 35e4c771-0f4f-4413-b42f-132f1e606cb0...
+2024-12-04 10:06:29,272 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,272 - INFO - number of orbitals:  68
+2024-12-04 10:06:29,273 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,273 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,273 - INFO - moving on ...
+2024-12-04 10:06:29,273 - INFO - parsing ../problem_instances/problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json
+2024-12-04 10:06:29,273 - INFO - problem_instance UUID: 0ca102a7-dad4-4d42-8c73-9acfa45378d7
+2024-12-04 10:06:29,273 - INFO - problem_instance short name: c2_h2_0
+2024-12-04 10:06:29,273 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,273 - INFO - task UUID: 2761e36e-f001-42af-8086-f507b5643ec8...
+2024-12-04 10:06:29,274 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,274 - INFO - number of orbitals:  38
+2024-12-04 10:06:29,274 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,274 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,274 - INFO - moving on ...
+2024-12-04 10:06:29,274 - INFO - task UUID: b1352b0c-aa96-4f58-a0e2-356d3c43c8a1...
+2024-12-04 10:06:29,275 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,275 - INFO - number of orbitals:  88
+2024-12-04 10:06:29,275 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,275 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,275 - INFO - moving on ...
+2024-12-04 10:06:29,275 - INFO - parsing ../problem_instances/problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
+2024-12-04 10:06:29,276 - INFO - problem_instance UUID: 7213642b-5f16-48be-d5e5-2bc42ebb8526
+2024-12-04 10:06:29,276 - INFO - problem_instance short name: ru_mono
+2024-12-04 10:06:29,276 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,276 - INFO - task UUID: 5509795a-90ce-45d6-b03d-db956a5da5b2...
+2024-12-04 10:06:29,276 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,276 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,276 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,277 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,277 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,278 - INFO - number of supporting files: 1
+2024-12-04 10:06:29,278 - INFO - supporting data file UUID: cb60079d-5a30-4e3a-89d5-dbe95822df5e.
+2024-12-04 10:06:29,278 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz.
+2024-12-04 10:06:29,278 - INFO - assuming fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz is an FCIDUMP file.
+2024-12-04 10:06:29,288 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,288 - INFO - instance_data_object_uuid cb60079d-5a30-4e3a-89d5-dbe95822df5e is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,289 - INFO - task UUID: bc3520b5-bf25-4a43-892c-8d7e9a690fe2...
+2024-12-04 10:06:29,289 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,289 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,289 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,290 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,290 - INFO - number of orbitals:  34
+2024-12-04 10:06:29,290 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,291 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,291 - INFO - moving on ...
+2024-12-04 10:06:29,291 - INFO - task UUID: d937e005-3688-4138-9465-426798087395...
+2024-12-04 10:06:29,291 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,291 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,291 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,292 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,292 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,292 - INFO - number of supporting files: 1
+2024-12-04 10:06:29,292 - INFO - supporting data file UUID: 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.
+2024-12-04 10:06:29,292 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz.
+2024-12-04 10:06:29,292 - INFO - assuming fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz is an FCIDUMP file.
+2024-12-04 10:06:29,302 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,303 - INFO - instance_data_object_uuid 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,303 - INFO - task UUID: ace55695-1ca9-4153-8fd4-55ed6658cf8c...
+2024-12-04 10:06:29,303 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,303 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,303 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,304 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,304 - INFO - number of orbitals:  36
+2024-12-04 10:06:29,304 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,304 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,305 - INFO - moving on ...
+2024-12-04 10:06:29,305 - INFO - task UUID: dab492c3-27fe-4ac3-8c98-de2563caf66c...
+2024-12-04 10:06:29,305 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,305 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,305 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,306 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,306 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,306 - INFO - number of supporting files: 1
+2024-12-04 10:06:29,306 - INFO - supporting data file UUID: 51f7d629-9a0e-4688-8562-59a5f0c0a404.
+2024-12-04 10:06:29,306 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz.
+2024-12-04 10:06:29,306 - INFO - assuming fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz is an FCIDUMP file.
+2024-12-04 10:06:29,316 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,316 - INFO - instance_data_object_uuid 51f7d629-9a0e-4688-8562-59a5f0c0a404 is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,316 - INFO - task UUID: a475af8e-cb0b-4533-906d-a6b8eda313e7...
+2024-12-04 10:06:29,316 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,317 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,317 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,318 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,318 - INFO - number of orbitals:  34
+2024-12-04 10:06:29,318 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,318 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,318 - INFO - moving on ...
+2024-12-04 10:06:29,318 - INFO - parsing ../problem_instances/problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json
+2024-12-04 10:06:29,319 - INFO - problem_instance UUID: 67f72316-2262-44fb-8c0a-e159e1cd0cf0
+2024-12-04 10:06:29,319 - INFO - problem_instance short name: Sc_0
+2024-12-04 10:06:29,319 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,319 - INFO - task UUID: fb87d637-aaab-4e8f-8898-4ecca8bd0fe0...
+2024-12-04 10:06:29,320 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,320 - INFO - number of orbitals:  54
+2024-12-04 10:06:29,320 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,320 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,320 - INFO - moving on ...
+2024-12-04 10:06:29,320 - INFO - task UUID: 96c6a0d7-8a1e-4189-a934-833b80ade346...
+2024-12-04 10:06:29,321 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,321 - INFO - number of orbitals:  135
+2024-12-04 10:06:29,321 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,321 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,321 - INFO - moving on ...
+2024-12-04 10:06:29,321 - INFO - task UUID: dc1da839-0ccc-434c-bf9c-a3874ffc3b1c...
+2024-12-04 10:06:29,322 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,322 - INFO - number of orbitals:  88
+2024-12-04 10:06:29,322 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,322 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,322 - INFO - moving on ...
+2024-12-04 10:06:29,322 - INFO - parsing ../problem_instances/problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json
+2024-12-04 10:06:29,323 - INFO - problem_instance UUID: 3301a356-21a9-472b-8021-f02f4d2c9eec
+2024-12-04 10:06:29,323 - INFO - problem_instance short name: li2_0
+2024-12-04 10:06:29,323 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,323 - INFO - task UUID: e7d3b8bd-ff6c-44f6-8a9e-b9b75396cee0...
+2024-12-04 10:06:29,324 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,324 - INFO - number of orbitals:  28
+2024-12-04 10:06:29,324 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,324 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,324 - INFO - moving on ...
+2024-12-04 10:06:29,324 - INFO - task UUID: aaa24a30-ade6-44a6-b6aa-51bf54c31eef...
+2024-12-04 10:06:29,325 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,325 - INFO - number of orbitals:  110
+2024-12-04 10:06:29,325 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,325 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,325 - INFO - moving on ...
+2024-12-04 10:06:29,325 - INFO - task UUID: 410cd417-988a-4f7f-99ad-93dda7eacdcb...
+2024-12-04 10:06:29,326 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,326 - INFO - number of orbitals:  60
+2024-12-04 10:06:29,326 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,326 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,326 - INFO - moving on ...
+2024-12-04 10:06:29,326 - INFO - parsing ../problem_instances/problem_instance.ru_macho.b78a10f2-ce8a-43c0-69ec-4cf666d8e85c.json
+2024-12-04 10:06:29,326 - INFO - problem_instance UUID: b78a10f2-ce8a-43c0-69ec-4cf666d8e85c
+2024-12-04 10:06:29,327 - INFO - problem_instance short name: ru_macho
+2024-12-04 10:06:29,327 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,327 - INFO - task UUID: 4357d5bb-ed2b-466a-947b-e868afb81d3d...
+2024-12-04 10:06:29,327 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,327 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,327 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,328 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,328 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,328 - INFO - number of supporting files: 1
+2024-12-04 10:06:29,328 - INFO - supporting data file UUID: 1dc29784-ab7f-45a1-9821-31fea4363d74.
+2024-12-04 10:06:29,328 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz.
+2024-12-04 10:06:29,328 - INFO - assuming fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz is an FCIDUMP file.
+2024-12-04 10:06:29,339 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,339 - INFO - instance_data_object_uuid 1dc29784-ab7f-45a1-9821-31fea4363d74 is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,339 - INFO - task UUID: b164af91-a758-445c-8e78-610ffd2ad795...
+2024-12-04 10:06:29,339 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,339 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,339 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,340 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,341 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,341 - INFO - number of supporting files: 1
+2024-12-04 10:06:29,341 - INFO - supporting data file UUID: 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.
+2024-12-04 10:06:29,341 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz.
+2024-12-04 10:06:29,341 - INFO - assuming fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz is an FCIDUMP file.
+2024-12-04 10:06:29,351 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,351 - INFO - instance_data_object_uuid 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,352 - INFO - task UUID: 28bd4997-c04c-4914-9984-0101713041fe...
+2024-12-04 10:06:29,352 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,352 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,352 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,353 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,353 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,354 - INFO - number of supporting files: 1
+2024-12-04 10:06:29,354 - INFO - supporting data file UUID: 587f69a8-4295-4d6d-811e-0eacfbc5f6dd.
+2024-12-04 10:06:29,354 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz.
+2024-12-04 10:06:29,354 - INFO - assuming fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz is an FCIDUMP file.
+2024-12-04 10:06:29,364 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,364 - INFO - instance_data_object_uuid 587f69a8-4295-4d6d-811e-0eacfbc5f6dd is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,364 - INFO - task UUID: dcf2b441-b297-4a89-ae18-5778ec2d674d...
+2024-12-04 10:06:29,364 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,365 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,365 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,366 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,366 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,366 - INFO - number of supporting files: 1
+2024-12-04 10:06:29,366 - INFO - supporting data file UUID: 46aea10c-d57f-4133-9837-3c57d474d9a2.
+2024-12-04 10:06:29,367 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz.
+2024-12-04 10:06:29,367 - INFO - assuming fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz is an FCIDUMP file.
+2024-12-04 10:06:29,377 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,377 - INFO - instance_data_object_uuid 46aea10c-d57f-4133-9837-3c57d474d9a2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,377 - INFO - task UUID: 6346b7fe-a4a5-4b10-a79b-706d4339923e...
+2024-12-04 10:06:29,377 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,377 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,377 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,378 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,379 - INFO - number of orbitals:  33
+2024-12-04 10:06:29,379 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,379 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,379 - INFO - moving on ...
+2024-12-04 10:06:29,379 - INFO - task UUID: 68db6781-dd54-43c4-b667-7b754c4d5cdb...
+2024-12-04 10:06:29,379 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,379 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,379 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,380 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,381 - INFO - number of orbitals:  23
+2024-12-04 10:06:29,381 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,381 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,381 - INFO - moving on ...
+2024-12-04 10:06:29,381 - INFO - task UUID: d3ecd428-ee03-4d8b-aa14-af4d935781ed...
+2024-12-04 10:06:29,381 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,381 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,381 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,382 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,383 - INFO - number of orbitals:  45
+2024-12-04 10:06:29,383 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,383 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,383 - INFO - moving on ...
+2024-12-04 10:06:29,383 - INFO - task UUID: 89253c8f-0f01-4046-a138-1bada22f0a6a...
+2024-12-04 10:06:29,383 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,383 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,383 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,384 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,385 - INFO - number of orbitals:  21
+2024-12-04 10:06:29,385 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,385 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,385 - INFO - moving on ...
+2024-12-04 10:06:29,385 - INFO - task UUID: 842d2152-2f91-4dce-b088-7ed26afb2381...
+2024-12-04 10:06:29,385 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,385 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,385 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,386 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,386 - INFO - number of orbitals:  42
+2024-12-04 10:06:29,386 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,387 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,387 - INFO - moving on ...
+2024-12-04 10:06:29,387 - INFO - parsing ../problem_instances/problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json
+2024-12-04 10:06:29,387 - INFO - problem_instance UUID: 68f1a091-8652-4095-ba31-56f0e02e27d3
+2024-12-04 10:06:29,387 - INFO - problem_instance short name: si_o_0
+2024-12-04 10:06:29,387 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,387 - INFO - task UUID: 88a6b9fd-e159-4059-9ee5-ba718fd624dc...
+2024-12-04 10:06:29,388 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,388 - INFO - number of orbitals:  32
+2024-12-04 10:06:29,388 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,388 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,388 - INFO - moving on ...
+2024-12-04 10:06:29,388 - INFO - task UUID: cca08104-f5f6-407f-9c62-faadc8f29bec...
+2024-12-04 10:06:29,389 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,389 - INFO - number of orbitals:  114
+2024-12-04 10:06:29,389 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,389 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,389 - INFO - moving on ...
+2024-12-04 10:06:29,389 - INFO - task UUID: 8aa559b0-3aae-4850-a2d7-14e037ce26c0...
+2024-12-04 10:06:29,390 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,390 - INFO - number of orbitals:  64
+2024-12-04 10:06:29,390 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,390 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,390 - INFO - moving on ...
+2024-12-04 10:06:29,390 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
+2024-12-04 10:06:29,391 - INFO - problem_instance UUID: 3d3b9e8a-7842-4ca1-bd82-eddb9804972d
+2024-12-04 10:06:29,391 - INFO - problem_instance short name: planted_solution_0001
+2024-12-04 10:06:29,391 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,391 - INFO - task UUID: be3812d3-5975-4736-8a23-96d64e50e66a...
+2024-12-04 10:06:29,392 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,392 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,392 - INFO - number of supporting files: 1
+2024-12-04 10:06:29,392 - INFO - supporting data file UUID: 3add17d8-cb86-4ae5-8474-96d272269d80.
+2024-12-04 10:06:29,392 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz.
+2024-12-04 10:06:29,392 - INFO - assuming fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz is an FCIDUMP file.
+2024-12-04 10:06:29,402 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,402 - INFO - instance_data_object_uuid 3add17d8-cb86-4ae5-8474-96d272269d80 is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,402 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
+2024-12-04 10:06:29,402 - INFO - problem_instance UUID: 3aaf0bb4-b412-4746-922a-c380b4024d00
+2024-12-04 10:06:29,402 - INFO - problem_instance short name: planted_solution_0007
+2024-12-04 10:06:29,402 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,402 - INFO - task UUID: d3c058ec-9b13-4a9a-aba0-d3f19091c47b...
+2024-12-04 10:06:29,403 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,403 - INFO - number of orbitals:  31
+2024-12-04 10:06:29,403 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,404 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,404 - INFO - moving on ...
+2024-12-04 10:06:29,404 - INFO - parsing ../problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json
+2024-12-04 10:06:29,404 - INFO - problem_instance UUID: e2212cdf-adef-454a-b218-05041d723c55
+2024-12-04 10:06:29,404 - INFO - problem_instance short name: MnO_0
+2024-12-04 10:06:29,404 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,404 - INFO - task UUID: f0ee8150-86e2-4f9e-ae35-95af38f3c69e...
+2024-12-04 10:06:29,405 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,405 - INFO - number of orbitals:  76
+2024-12-04 10:06:29,405 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,405 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,405 - INFO - moving on ...
+2024-12-04 10:06:29,405 - INFO - parsing ../problem_instances/problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json
+2024-12-04 10:06:29,405 - INFO - problem_instance UUID: cc7044d7-28e0-4fe2-bd6b-c9c758da4776
+2024-12-04 10:06:29,405 - INFO - problem_instance short name: h2_o2_0
+2024-12-04 10:06:29,405 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,405 - INFO - task UUID: 85743547-31ba-48ff-b854-220e4b9b620f...
+2024-12-04 10:06:29,406 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,406 - INFO - number of orbitals:  38
+2024-12-04 10:06:29,406 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,407 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,407 - INFO - moving on ...
+2024-12-04 10:06:29,407 - INFO - task UUID: ae328238-7f54-43e2-bf9a-01c60563e578...
+2024-12-04 10:06:29,408 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,408 - INFO - number of orbitals:  88
+2024-12-04 10:06:29,408 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,408 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,408 - INFO - moving on ...
+2024-12-04 10:06:29,408 - INFO - parsing ../problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json
+2024-12-04 10:06:29,408 - INFO - problem_instance UUID: edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76
+2024-12-04 10:06:29,408 - INFO - problem_instance short name: na2_0
+2024-12-04 10:06:29,408 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,408 - INFO - task UUID: 4fb7e994-8e7a-4acd-86d4-bb52db824cfc...
+2024-12-04 10:06:29,409 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,409 - INFO - number of orbitals:  36
+2024-12-04 10:06:29,409 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,409 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,409 - INFO - moving on ...
+2024-12-04 10:06:29,409 - INFO - task UUID: f96de7fe-5c88-4083-8c48-72bc094cccfd...
+2024-12-04 10:06:29,410 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,410 - INFO - number of orbitals:  118
+2024-12-04 10:06:29,410 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,410 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,411 - INFO - moving on ...
+2024-12-04 10:06:29,411 - INFO - task UUID: 620e9ff4-07bf-4767-9237-d39aa659b8e5...
+2024-12-04 10:06:29,411 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,412 - INFO - number of orbitals:  68
+2024-12-04 10:06:29,412 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,412 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,412 - INFO - moving on ...
+2024-12-04 10:06:29,412 - INFO - parsing ../problem_instances/problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json
+2024-12-04 10:06:29,412 - INFO - problem_instance UUID: 55d0ed82-0560-4448-8459-c2ba00654d9d
+2024-12-04 10:06:29,412 - INFO - problem_instance short name: FeO_0
+2024-12-04 10:06:29,412 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,412 - INFO - task UUID: b8344eb5-f574-4198-b917-8312240ba288...
+2024-12-04 10:06:29,413 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,413 - INFO - number of orbitals:  76
+2024-12-04 10:06:29,413 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,413 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,413 - INFO - moving on ...
+2024-12-04 10:06:29,413 - INFO - parsing ../problem_instances/problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json
+2024-12-04 10:06:29,413 - INFO - problem_instance UUID: 9fbd9b4c-5ea9-4095-af7b-7d4491399e42
+2024-12-04 10:06:29,413 - INFO - problem_instance short name: c2_h4_0
+2024-12-04 10:06:29,413 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,413 - INFO - task UUID: 26423f2e-e3e1-4bbb-b2ff-52bdae87d65b...
+2024-12-04 10:06:29,414 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,415 - INFO - number of orbitals:  48
+2024-12-04 10:06:29,415 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,415 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,415 - INFO - moving on ...
+2024-12-04 10:06:29,415 - INFO - task UUID: 9757b7c2-d420-4ebb-8da7-38238951a5ca...
+2024-12-04 10:06:29,416 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,416 - INFO - number of orbitals:  116
+2024-12-04 10:06:29,416 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,416 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,416 - INFO - moving on ...
+2024-12-04 10:06:29,416 - INFO - parsing ../problem_instances/problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json
+2024-12-04 10:06:29,416 - INFO - problem_instance UUID: 0c1dfb55-f021-409a-80b1-79c8c2908095
+2024-12-04 10:06:29,416 - INFO - problem_instance short name: si2_h6_0
+2024-12-04 10:06:29,416 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,416 - INFO - task UUID: 109f95c5-8561-458c-8f41-72be596b87e6...
+2024-12-04 10:06:29,417 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,417 - INFO - number of orbitals:  66
+2024-12-04 10:06:29,417 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,417 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,417 - INFO - moving on ...
+2024-12-04 10:06:29,417 - INFO - parsing ../problem_instances/problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json
+2024-12-04 10:06:29,417 - INFO - problem_instance UUID: ea2e13c5-6d80-466e-bd6b-6289e10ed82b
+2024-12-04 10:06:29,417 - INFO - problem_instance short name: h_o_cl_0
+2024-12-04 10:06:29,418 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,418 - INFO - task UUID: bd44e482-057d-42c3-a052-cbd952fa8025...
+2024-12-04 10:06:29,418 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,419 - INFO - number of orbitals:  37
+2024-12-04 10:06:29,419 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,419 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,419 - INFO - moving on ...
+2024-12-04 10:06:29,419 - INFO - task UUID: fea4b4a2-64a1-45c3-a760-83aec702bdca...
+2024-12-04 10:06:29,420 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,420 - INFO - number of orbitals:  78
+2024-12-04 10:06:29,420 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,420 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,420 - INFO - moving on ...
+2024-12-04 10:06:29,420 - INFO - parsing ../problem_instances/problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json
+2024-12-04 10:06:29,420 - INFO - problem_instance UUID: 25fd617b-8e7f-4422-9e97-cc3f6b0d3876
+2024-12-04 10:06:29,420 - INFO - problem_instance short name: h2_c_o_0
+2024-12-04 10:06:29,420 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,420 - INFO - task UUID: d58cb72b-e144-4164-aec0-309aaef6394c...
+2024-12-04 10:06:29,421 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,421 - INFO - number of orbitals:  38
+2024-12-04 10:06:29,421 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,421 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,421 - INFO - moving on ...
+2024-12-04 10:06:29,422 - INFO - task UUID: ed09e1bf-40f3-4bf0-b9c7-7bb1990c5cae...
+2024-12-04 10:06:29,422 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,423 - INFO - number of orbitals:  88
+2024-12-04 10:06:29,423 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,423 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,423 - INFO - moving on ...
+2024-12-04 10:06:29,423 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
+2024-12-04 10:06:29,423 - INFO - problem_instance UUID: bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8
+2024-12-04 10:06:29,423 - INFO - problem_instance short name: planted_solution_0010
+2024-12-04 10:06:29,423 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,423 - INFO - task UUID: 7cc1ed5c-0dcb-4315-9e51-2ae94b5cdd02...
+2024-12-04 10:06:29,424 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,424 - INFO - number of orbitals:  30
+2024-12-04 10:06:29,424 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,424 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,424 - INFO - moving on ...
+2024-12-04 10:06:29,424 - INFO - parsing ../problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json
+2024-12-04 10:06:29,424 - INFO - problem_instance UUID: 0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57
+2024-12-04 10:06:29,424 - INFO - problem_instance short name: p_h3_0
+2024-12-04 10:06:29,424 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,424 - INFO - task UUID: af399f2b-a4f8-4fec-aca2-7c126ed989a5...
+2024-12-04 10:06:29,425 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,425 - INFO - number of orbitals:  33
+2024-12-04 10:06:29,425 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,426 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,426 - INFO - moving on ...
+2024-12-04 10:06:29,426 - INFO - task UUID: 819ff18a-5aad-46df-83ef-bd209e44936b...
+2024-12-04 10:06:29,426 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,427 - INFO - number of orbitals:  76
+2024-12-04 10:06:29,427 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,427 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,427 - INFO - moving on ...
+2024-12-04 10:06:29,427 - INFO - parsing ../problem_instances/problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json
+2024-12-04 10:06:29,427 - INFO - problem_instance UUID: e0f6ed02-6502-454b-bf2c-e7994e0510f4
+2024-12-04 10:06:29,427 - INFO - problem_instance short name: c_h4_0
+2024-12-04 10:06:29,427 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,427 - INFO - task UUID: 443371ce-c80d-450d-b281-ac1c4d5ecc4d...
+2024-12-04 10:06:29,428 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,428 - INFO - number of orbitals:  34
+2024-12-04 10:06:29,428 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,428 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,428 - INFO - moving on ...
+2024-12-04 10:06:29,428 - INFO - task UUID: f936469c-1d1e-4295-a006-84a778c1714c...
+2024-12-04 10:06:29,429 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,429 - INFO - number of orbitals:  86
+2024-12-04 10:06:29,429 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,429 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,429 - INFO - moving on ...
+2024-12-04 10:06:29,429 - INFO - parsing ../problem_instances/problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json
+2024-12-04 10:06:29,430 - INFO - problem_instance UUID: 892e3341-7186-44c6-9a1a-20f270ddc8b8
+2024-12-04 10:06:29,430 - INFO - problem_instance short name: h_f_0
+2024-12-04 10:06:29,430 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,430 - INFO - task UUID: b59bd259-4941-4cec-bca5-e2795c35d8e0...
+2024-12-04 10:06:29,430 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,431 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,431 - INFO - number of supporting files: 2
+2024-12-04 10:06:29,431 - INFO - supporting data file UUID: b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.
+2024-12-04 10:06:29,431 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz.
+2024-12-04 10:06:29,431 - INFO - assuming fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz is an FCIDUMP file.
+2024-12-04 10:06:29,441 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,441 - INFO - instance_data_object_uuid b93a2eeb-79c3-4f98-8919-f5e0aaedcea7 is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,441 - INFO - supporting data file UUID: 3bb657ac-2131-4ee7-9859-9e4ff876245a.
+2024-12-04 10:06:29,441 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk.
+2024-12-04 10:06:29,441 - INFO - assuming h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:29,441 - INFO - task UUID: 9e3c577f-a25d-42f5-a809-61dfb63a52de...
+2024-12-04 10:06:29,442 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,442 - INFO - number of orbitals:  85
+2024-12-04 10:06:29,442 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,442 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,442 - INFO - moving on ...
+2024-12-04 10:06:29,442 - INFO - task UUID: daa86ad6-bda9-4d47-a50d-4ec34801bd82...
+2024-12-04 10:06:29,443 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,444 - INFO - number of orbitals:  44
+2024-12-04 10:06:29,444 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,444 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,444 - INFO - moving on ...
+2024-12-04 10:06:29,444 - INFO - parsing ../problem_instances/problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json
+2024-12-04 10:06:29,444 - INFO - problem_instance UUID: 8846a90e-96cb-4bc3-ad06-5388212f728e
+2024-12-04 10:06:29,444 - INFO - problem_instance short name: h_c_n_0
+2024-12-04 10:06:29,444 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,444 - INFO - task UUID: 94db0c2c-89f6-4c3d-b886-a3a6a2bdad1d...
+2024-12-04 10:06:29,445 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,445 - INFO - number of orbitals:  33
+2024-12-04 10:06:29,445 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,445 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,445 - INFO - moving on ...
+2024-12-04 10:06:29,445 - INFO - task UUID: c5ef4702-fc8d-4168-b594-8d5872fdb523...
+2024-12-04 10:06:29,446 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,446 - INFO - number of orbitals:  74
+2024-12-04 10:06:29,446 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,446 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,446 - INFO - moving on ...
+2024-12-04 10:06:29,446 - INFO - parsing ../problem_instances/problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json
+2024-12-04 10:06:29,446 - INFO - problem_instance UUID: 05abb33d-ecea-406f-8832-31a814b26dfd
+2024-12-04 10:06:29,446 - INFO - problem_instance short name: Fe_0
+2024-12-04 10:06:29,446 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,446 - INFO - task UUID: 5b8f4746-a08b-4ec5-92e2-ce55cc2fdb75...
+2024-12-04 10:06:29,447 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,447 - INFO - number of orbitals:  54
+2024-12-04 10:06:29,447 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,447 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,447 - INFO - moving on ...
+2024-12-04 10:06:29,448 - INFO - task UUID: c63f5f9b-ee73-4887-949b-dd1e74c31874...
+2024-12-04 10:06:29,448 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,449 - INFO - number of orbitals:  88
+2024-12-04 10:06:29,449 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,449 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,449 - INFO - moving on ...
+2024-12-04 10:06:29,449 - INFO - parsing ../problem_instances/problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
+2024-12-04 10:06:29,449 - INFO - problem_instance UUID: 664ec8e4-09d5-41cc-6266-ddb26219366f
+2024-12-04 10:06:29,449 - INFO - problem_instance short name: mo_n2
+2024-12-04 10:06:29,449 - INFO - contains 4 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,449 - INFO - task UUID: 00ba4917-d66a-4335-819f-43390dfc9929...
+2024-12-04 10:06:29,449 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,449 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,449 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,450 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,451 - INFO - number of orbitals:  31
+2024-12-04 10:06:29,451 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,451 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,451 - INFO - moving on ...
+2024-12-04 10:06:29,451 - INFO - task UUID: b9cc699a-80f8-4280-9731-23dee4d5a6a5...
+2024-12-04 10:06:29,451 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,451 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,451 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,452 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,452 - INFO - number of orbitals:  46
+2024-12-04 10:06:29,452 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,452 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,453 - INFO - moving on ...
+2024-12-04 10:06:29,453 - INFO - task UUID: dfd78a05-437d-4667-88d7-7e2a3384b816...
+2024-12-04 10:06:29,453 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,453 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,453 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,454 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,454 - INFO - number of orbitals:  46
+2024-12-04 10:06:29,454 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,454 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,454 - INFO - moving on ...
+2024-12-04 10:06:29,454 - INFO - task UUID: 35c1aee4-4ef3-4e18-bc2a-377cf45e8fa1...
+2024-12-04 10:06:29,454 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,454 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,455 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,455 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,456 - INFO - number of orbitals:  30
+2024-12-04 10:06:29,456 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,456 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,456 - INFO - moving on ...
+2024-12-04 10:06:29,456 - INFO - parsing ../problem_instances/problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json
+2024-12-04 10:06:29,456 - INFO - problem_instance UUID: f1a6b508-75e8-4afb-9c81-fc61af11b523
+2024-12-04 10:06:29,456 - INFO - problem_instance short name: n2_h4_0
+2024-12-04 10:06:29,456 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,456 - INFO - task UUID: 828c931b-4d5a-486e-ba26-abb293c1ccef...
+2024-12-04 10:06:29,457 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,457 - INFO - number of orbitals:  48
+2024-12-04 10:06:29,458 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,458 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,458 - INFO - moving on ...
+2024-12-04 10:06:29,458 - INFO - parsing ../problem_instances/problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json
+2024-12-04 10:06:29,458 - INFO - problem_instance UUID: 6d355019-13aa-41fc-a530-31d5f968ba22
+2024-12-04 10:06:29,458 - INFO - problem_instance short name: li_h_0
+2024-12-04 10:06:29,458 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,458 - INFO - task UUID: 92917287-d937-410c-bb70-c1f34224fab7...
+2024-12-04 10:06:29,459 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,459 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,459 - INFO - number of supporting files: 2
+2024-12-04 10:06:29,459 - INFO - supporting data file UUID: 9c6f0876-5690-4391-a98c-0347d111257e.
+2024-12-04 10:06:29,459 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz.
+2024-12-04 10:06:29,459 - INFO - assuming fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz is an FCIDUMP file.
+2024-12-04 10:06:29,469 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,469 - INFO - instance_data_object_uuid 9c6f0876-5690-4391-a98c-0347d111257e is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,469 - INFO - supporting data file UUID: 0be93350-ebd5-4fd0-bbbe-029a7cc7681b.
+2024-12-04 10:06:29,469 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk.
+2024-12-04 10:06:29,469 - INFO - assuming li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:29,469 - INFO - task UUID: 13b4bdcc-1cef-419a-92b1-156febff71d4...
+2024-12-04 10:06:29,470 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,470 - INFO - number of orbitals:  85
+2024-12-04 10:06:29,470 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,470 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,470 - INFO - moving on ...
+2024-12-04 10:06:29,470 - INFO - task UUID: d15db194-aa2d-4de9-8f86-fcffeb82f38b...
+2024-12-04 10:06:29,471 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,472 - INFO - number of orbitals:  44
+2024-12-04 10:06:29,472 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,472 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,472 - INFO - moving on ...
+2024-12-04 10:06:29,472 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
+2024-12-04 10:06:29,472 - INFO - problem_instance UUID: a37c86c0-1937-4f05-83ab-08a5fd104b7e
+2024-12-04 10:06:29,472 - INFO - problem_instance short name: planted_solution_0003
+2024-12-04 10:06:29,472 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,472 - INFO - task UUID: 472bbfb1-c081-4df6-b966-32ce1194ab8c...
+2024-12-04 10:06:29,473 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,473 - INFO - number of orbitals:  31
+2024-12-04 10:06:29,473 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,473 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,473 - INFO - moving on ...
+2024-12-04 10:06:29,473 - INFO - parsing ../problem_instances/problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json
+2024-12-04 10:06:29,473 - INFO - problem_instance UUID: a14a1e28-71c5-4e23-bf6e-dd9662a6df58
+2024-12-04 10:06:29,473 - INFO - problem_instance short name: V_0
+2024-12-04 10:06:29,473 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,473 - INFO - task UUID: 0f0c8766-4bf5-4c1e-991a-9dafe9bc8f27...
+2024-12-04 10:06:29,474 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,474 - INFO - number of orbitals:  54
+2024-12-04 10:06:29,475 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,475 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,475 - INFO - moving on ...
+2024-12-04 10:06:29,475 - INFO - task UUID: 338f4b6e-775c-413b-a508-9132659ebbc3...
+2024-12-04 10:06:29,476 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,476 - INFO - number of orbitals:  88
+2024-12-04 10:06:29,476 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,476 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,476 - INFO - moving on ...
+2024-12-04 10:06:29,476 - INFO - parsing ../problem_instances/problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json
+2024-12-04 10:06:29,476 - INFO - problem_instance UUID: 9b8083ab-ea59-47db-894c-95a0d2ba3cb6
+2024-12-04 10:06:29,476 - INFO - problem_instance short name: h2_o_0
+2024-12-04 10:06:29,476 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,476 - INFO - task UUID: 80d75334-b878-41ec-99a8-b21277f3df60...
+2024-12-04 10:06:29,477 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,477 - INFO - number of orbitals:  24
+2024-12-04 10:06:29,477 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,477 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,477 - INFO - moving on ...
+2024-12-04 10:06:29,477 - INFO - task UUID: 5e576716-0df8-4712-8f03-ea1ac3808e35...
+2024-12-04 10:06:29,478 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,478 - INFO - number of orbitals:  115
+2024-12-04 10:06:29,478 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,478 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,478 - INFO - moving on ...
+2024-12-04 10:06:29,478 - INFO - task UUID: 4e395cc5-b5d2-4b82-95a2-1276262386c8...
+2024-12-04 10:06:29,479 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,480 - INFO - number of orbitals:  58
+2024-12-04 10:06:29,480 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,480 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,480 - INFO - moving on ...
+2024-12-04 10:06:29,480 - INFO - parsing ../problem_instances/problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json
+2024-12-04 10:06:29,480 - INFO - problem_instance UUID: 208f2e50-2b56-4e72-815a-cba5cec1264c
+2024-12-04 10:06:29,480 - INFO - problem_instance short name: h2_s_0
+2024-12-04 10:06:29,480 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,480 - INFO - task UUID: f2f09d9f-8328-4d4a-ba91-089f9e56bf0d...
+2024-12-04 10:06:29,481 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,481 - INFO - number of orbitals:  28
+2024-12-04 10:06:29,481 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,481 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,481 - INFO - moving on ...
+2024-12-04 10:06:29,481 - INFO - task UUID: 3d5186f9-82b3-4de0-9bc1-242d7bdb678a...
+2024-12-04 10:06:29,482 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,482 - INFO - number of orbitals:  119
+2024-12-04 10:06:29,482 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,482 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,482 - INFO - moving on ...
+2024-12-04 10:06:29,482 - INFO - task UUID: ec0baf59-05f5-49df-b5e5-8f887d822a10...
+2024-12-04 10:06:29,483 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,484 - INFO - number of orbitals:  62
+2024-12-04 10:06:29,484 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,484 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,484 - INFO - moving on ...
+2024-12-04 10:06:29,484 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
+2024-12-04 10:06:29,484 - INFO - problem_instance UUID: 00043d56-ed63-4266-907c-99c95c51b9db
+2024-12-04 10:06:29,484 - INFO - problem_instance short name: planted_solution_0002
+2024-12-04 10:06:29,484 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,484 - INFO - task UUID: 0deae366-42de-4081-914d-db85c6b47168...
+2024-12-04 10:06:29,485 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,485 - INFO - number of orbitals:  69
+2024-12-04 10:06:29,485 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,485 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,485 - INFO - moving on ...
+2024-12-04 10:06:29,485 - INFO - parsing ../problem_instances/problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json
+2024-12-04 10:06:29,485 - INFO - problem_instance UUID: 1d0b8322-24b3-407a-8246-07444bb020be
+2024-12-04 10:06:29,485 - INFO - problem_instance short name: s_o2_0
+2024-12-04 10:06:29,485 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,485 - INFO - task UUID: c7cd47fa-1bbd-4859-a0c8-3fd5c287c6db...
+2024-12-04 10:06:29,486 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,487 - INFO - number of orbitals:  46
+2024-12-04 10:06:29,487 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,487 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,487 - INFO - moving on ...
+2024-12-04 10:06:29,487 - INFO - task UUID: 84243fc5-4284-4393-bb1d-b73bf600eb26...
+2024-12-04 10:06:29,488 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,488 - INFO - number of orbitals:  94
+2024-12-04 10:06:29,488 - INFO - too many orbitals!  we are only considering max_num_orbitals 20.
+2024-12-04 10:06:29,488 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,488 - INFO - moving on ...
+2024-12-04 10:06:29,488 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
+2024-12-04 10:06:29,488 - INFO - problem_instance UUID: b57eb979-5c09-4974-97b4-5862e109a1ae
+2024-12-04 10:06:29,488 - INFO - problem_instance short name: planted_solution_0008
+2024-12-04 10:06:29,488 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,488 - INFO - task UUID: af56de36-35aa-44b9-8eb7-b9c1e8f7d0f3...
+2024-12-04 10:06:29,489 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,489 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,490 - INFO - number of supporting files: 1
+2024-12-04 10:06:29,490 - INFO - supporting data file UUID: 44060124-8f2d-4a91-80a9-5a29f0f4f716.
+2024-12-04 10:06:29,490 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz.
+2024-12-04 10:06:29,490 - INFO - assuming fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz is an FCIDUMP file.
+2024-12-04 10:06:29,500 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,500 - INFO - instance_data_object_uuid 44060124-8f2d-4a91-80a9-5a29f0f4f716 is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,500 - INFO - parsing ../problem_instances/problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json
+2024-12-04 10:06:29,501 - INFO - problem_instance UUID: 892e3341-7186-44c6-9a1a-20f270ddc8b8
+2024-12-04 10:06:29,501 - INFO - problem_instance short name: h_f_0
+2024-12-04 10:06:29,501 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,501 - INFO - task UUID: b59bd259-4941-4cec-bca5-e2795c35d8e0...
+2024-12-04 10:06:29,502 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,502 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,502 - INFO - number of supporting files: 2
+2024-12-04 10:06:29,502 - INFO - supporting data file UUID: b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.
+2024-12-04 10:06:29,502 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz.
+2024-12-04 10:06:29,503 - INFO - assuming fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz is an FCIDUMP file.
+2024-12-04 10:06:29,513 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,513 - INFO - instance_data_object_uuid b93a2eeb-79c3-4f98-8919-f5e0aaedcea7 is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,513 - INFO - supporting data file UUID: 3bb657ac-2131-4ee7-9859-9e4ff876245a.
+2024-12-04 10:06:29,513 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk.
+2024-12-04 10:06:29,513 - INFO - assuming h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:29,513 - INFO - task UUID: 9e3c577f-a25d-42f5-a809-61dfb63a52de...
+2024-12-04 10:06:29,514 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,515 - INFO - number of orbitals:  85
+2024-12-04 10:06:29,515 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,515 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,515 - INFO - moving on ...
+2024-12-04 10:06:29,515 - INFO - task UUID: daa86ad6-bda9-4d47-a50d-4ec34801bd82...
+2024-12-04 10:06:29,516 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,516 - INFO - number of orbitals:  44
+2024-12-04 10:06:29,516 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,516 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,516 - INFO - moving on ...
+2024-12-04 10:06:29,516 - INFO - parsing ../problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json
+2024-12-04 10:06:29,516 - INFO - problem_instance UUID: 7ca1486c-06a5-47c1-b8ab-eab491ffc68b
+2024-12-04 10:06:29,516 - INFO - problem_instance short name: c_h2_singlet_0
+2024-12-04 10:06:29,516 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,517 - INFO - task UUID: 5f0ac7ac-1dcc-46a6-bfa0-6e76c73a0bdd...
+2024-12-04 10:06:29,518 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,518 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,518 - INFO - number of supporting files: 2
+2024-12-04 10:06:29,518 - INFO - supporting data file UUID: 290cfb48-dbdd-4915-bbaf-b0bc69fa070c.
+2024-12-04 10:06:29,518 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz.
+2024-12-04 10:06:29,518 - INFO - assuming fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz is an FCIDUMP file.
+2024-12-04 10:06:29,528 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,529 - INFO - instance_data_object_uuid 290cfb48-dbdd-4915-bbaf-b0bc69fa070c is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,529 - INFO - supporting data file UUID: c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.
+2024-12-04 10:06:29,529 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk.
+2024-12-04 10:06:29,529 - INFO - assuming c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:29,529 - INFO - task UUID: 6a16e45d-545d-4827-9617-3c83fb323a97...
+2024-12-04 10:06:29,530 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,530 - INFO - number of orbitals:  115
+2024-12-04 10:06:29,530 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,530 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,530 - INFO - moving on ...
+2024-12-04 10:06:29,530 - INFO - task UUID: 8fa0ddcf-9b98-4144-8250-522f38c28b02...
+2024-12-04 10:06:29,531 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,532 - INFO - number of orbitals:  58
+2024-12-04 10:06:29,532 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,532 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,532 - INFO - moving on ...
+2024-12-04 10:06:29,532 - INFO - parsing ../problem_instances/problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json
+2024-12-04 10:06:29,532 - INFO - problem_instance UUID: a14a1e28-71c5-4e23-bf6e-dd9662a6df58
+2024-12-04 10:06:29,532 - INFO - problem_instance short name: V_0
+2024-12-04 10:06:29,532 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,532 - INFO - task UUID: 0f0c8766-4bf5-4c1e-991a-9dafe9bc8f27...
+2024-12-04 10:06:29,533 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,533 - INFO - number of orbitals:  54
+2024-12-04 10:06:29,533 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,533 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,533 - INFO - moving on ...
+2024-12-04 10:06:29,533 - INFO - task UUID: 338f4b6e-775c-413b-a508-9132659ebbc3...
+2024-12-04 10:06:29,534 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,535 - INFO - number of orbitals:  88
+2024-12-04 10:06:29,535 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,535 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,535 - INFO - moving on ...
+2024-12-04 10:06:29,535 - INFO - parsing ../problem_instances/problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json
+2024-12-04 10:06:29,535 - INFO - problem_instance UUID: 9b8083ab-ea59-47db-894c-95a0d2ba3cb6
+2024-12-04 10:06:29,535 - INFO - problem_instance short name: h2_o_0
+2024-12-04 10:06:29,535 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,535 - INFO - task UUID: 80d75334-b878-41ec-99a8-b21277f3df60...
+2024-12-04 10:06:29,536 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,536 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,536 - INFO - number of supporting files: 2
+2024-12-04 10:06:29,536 - INFO - supporting data file UUID: 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.
+2024-12-04 10:06:29,536 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz.
+2024-12-04 10:06:29,536 - INFO - assuming fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz is an FCIDUMP file.
+2024-12-04 10:06:29,547 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,547 - INFO - instance_data_object_uuid 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17 is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,547 - INFO - supporting data file UUID: 3a9877c5-bdd8-42e6-82de-5017afd0758b.
+2024-12-04 10:06:29,547 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk.
+2024-12-04 10:06:29,547 - INFO - assuming h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:29,547 - INFO - task UUID: 5e576716-0df8-4712-8f03-ea1ac3808e35...
+2024-12-04 10:06:29,548 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,548 - INFO - number of orbitals:  115
+2024-12-04 10:06:29,548 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,548 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,549 - INFO - moving on ...
+2024-12-04 10:06:29,549 - INFO - task UUID: 4e395cc5-b5d2-4b82-95a2-1276262386c8...
+2024-12-04 10:06:29,550 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,550 - INFO - number of orbitals:  58
+2024-12-04 10:06:29,550 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,550 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,550 - INFO - moving on ...
+2024-12-04 10:06:29,550 - INFO - parsing ../problem_instances/problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json
+2024-12-04 10:06:29,550 - INFO - problem_instance UUID: 8846a90e-96cb-4bc3-ad06-5388212f728e
+2024-12-04 10:06:29,550 - INFO - problem_instance short name: h_c_n_0
+2024-12-04 10:06:29,550 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,550 - INFO - task UUID: 94db0c2c-89f6-4c3d-b886-a3a6a2bdad1d...
+2024-12-04 10:06:29,551 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,551 - INFO - number of orbitals:  33
+2024-12-04 10:06:29,551 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,551 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,551 - INFO - moving on ...
+2024-12-04 10:06:29,551 - INFO - task UUID: c5ef4702-fc8d-4168-b594-8d5872fdb523...
+2024-12-04 10:06:29,552 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,553 - INFO - number of orbitals:  74
+2024-12-04 10:06:29,553 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,553 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,553 - INFO - moving on ...
+2024-12-04 10:06:29,553 - INFO - parsing ../problem_instances/problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json
+2024-12-04 10:06:29,553 - INFO - problem_instance UUID: 586ce6a9-1876-459e-9b6c-be8bb1c4d1a5
+2024-12-04 10:06:29,553 - INFO - problem_instance short name: h_cl_0
+2024-12-04 10:06:29,553 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,553 - INFO - task UUID: fa3bc2a8-8067-4088-909a-2ddfa655ebfb...
+2024-12-04 10:06:29,554 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,554 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,554 - INFO - number of supporting files: 2
+2024-12-04 10:06:29,554 - INFO - supporting data file UUID: 5373214f-f344-4bdb-8840-5acf3b4c07c2.
+2024-12-04 10:06:29,554 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz.
+2024-12-04 10:06:29,554 - INFO - assuming fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz is an FCIDUMP file.
+2024-12-04 10:06:29,565 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,565 - INFO - instance_data_object_uuid 5373214f-f344-4bdb-8840-5acf3b4c07c2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,565 - INFO - supporting data file UUID: 9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.
+2024-12-04 10:06:29,565 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk.
+2024-12-04 10:06:29,565 - INFO - assuming h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:29,565 - INFO - task UUID: 8f39fc4f-91dc-4f67-ab5c-00e8ffc866c4...
+2024-12-04 10:06:29,567 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,567 - INFO - number of orbitals:  89
+2024-12-04 10:06:29,567 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,567 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,567 - INFO - moving on ...
+2024-12-04 10:06:29,567 - INFO - task UUID: f0637f33-3c53-4f01-8cf7-cfd9c6f39a51...
+2024-12-04 10:06:29,568 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,568 - INFO - number of orbitals:  48
+2024-12-04 10:06:29,568 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,568 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,568 - INFO - moving on ...
+2024-12-04 10:06:29,568 - INFO - parsing ../problem_instances/problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json
+2024-12-04 10:06:29,568 - INFO - problem_instance UUID: 3301a356-21a9-472b-8021-f02f4d2c9eec
+2024-12-04 10:06:29,569 - INFO - problem_instance short name: li2_0
+2024-12-04 10:06:29,569 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,569 - INFO - task UUID: e7d3b8bd-ff6c-44f6-8a9e-b9b75396cee0...
+2024-12-04 10:06:29,570 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,570 - INFO - number of orbitals:  28
+2024-12-04 10:06:29,570 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,570 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,570 - INFO - moving on ...
+2024-12-04 10:06:29,570 - INFO - task UUID: aaa24a30-ade6-44a6-b6aa-51bf54c31eef...
+2024-12-04 10:06:29,571 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,571 - INFO - number of orbitals:  110
+2024-12-04 10:06:29,571 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,571 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,571 - INFO - moving on ...
+2024-12-04 10:06:29,571 - INFO - task UUID: 410cd417-988a-4f7f-99ad-93dda7eacdcb...
+2024-12-04 10:06:29,572 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,572 - INFO - number of orbitals:  60
+2024-12-04 10:06:29,572 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,572 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,572 - INFO - moving on ...
+2024-12-04 10:06:29,572 - INFO - parsing ../problem_instances/problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json
+2024-12-04 10:06:29,573 - INFO - problem_instance UUID: 33c9a058-7a67-454c-856c-2519ba55b44d
+2024-12-04 10:06:29,573 - INFO - problem_instance short name: Fe_1
+2024-12-04 10:06:29,573 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,573 - INFO - task UUID: a7e26b10-bd6b-457c-978e-9050f6529007...
+2024-12-04 10:06:29,574 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,574 - INFO - number of orbitals:  54
+2024-12-04 10:06:29,574 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,574 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,574 - INFO - moving on ...
+2024-12-04 10:06:29,574 - INFO - task UUID: 6ab8d16c-b8f3-4780-b278-dad81646ca8c...
+2024-12-04 10:06:29,575 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,575 - INFO - number of orbitals:  88
+2024-12-04 10:06:29,575 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,575 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,575 - INFO - moving on ...
+2024-12-04 10:06:29,575 - INFO - parsing ../problem_instances/problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
+2024-12-04 10:06:29,575 - INFO - problem_instance UUID: 7213642b-5f16-48be-d5e5-2bc42ebb8526
+2024-12-04 10:06:29,576 - INFO - problem_instance short name: ru_mono
+2024-12-04 10:06:29,576 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,576 - INFO - task UUID: 5509795a-90ce-45d6-b03d-db956a5da5b2...
+2024-12-04 10:06:29,576 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,576 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,576 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,577 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,577 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,577 - INFO - number of supporting files: 1
+2024-12-04 10:06:29,577 - INFO - supporting data file UUID: cb60079d-5a30-4e3a-89d5-dbe95822df5e.
+2024-12-04 10:06:29,577 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz.
+2024-12-04 10:06:29,578 - INFO - assuming fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz is an FCIDUMP file.
+2024-12-04 10:06:29,588 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,588 - INFO - instance_data_object_uuid cb60079d-5a30-4e3a-89d5-dbe95822df5e is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,588 - INFO - task UUID: bc3520b5-bf25-4a43-892c-8d7e9a690fe2...
+2024-12-04 10:06:29,588 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,588 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,588 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,589 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,590 - INFO - number of orbitals:  34
+2024-12-04 10:06:29,590 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,590 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,590 - INFO - moving on ...
+2024-12-04 10:06:29,590 - INFO - task UUID: d937e005-3688-4138-9465-426798087395...
+2024-12-04 10:06:29,590 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,590 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,590 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,592 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,592 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,592 - INFO - number of supporting files: 1
+2024-12-04 10:06:29,592 - INFO - supporting data file UUID: 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.
+2024-12-04 10:06:29,592 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz.
+2024-12-04 10:06:29,592 - INFO - assuming fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz is an FCIDUMP file.
+2024-12-04 10:06:29,602 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,602 - INFO - instance_data_object_uuid 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,603 - INFO - task UUID: ace55695-1ca9-4153-8fd4-55ed6658cf8c...
+2024-12-04 10:06:29,603 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,603 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,603 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,604 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,604 - INFO - number of orbitals:  36
+2024-12-04 10:06:29,604 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,605 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,605 - INFO - moving on ...
+2024-12-04 10:06:29,605 - INFO - task UUID: dab492c3-27fe-4ac3-8c98-de2563caf66c...
+2024-12-04 10:06:29,605 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,605 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,605 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,606 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,606 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,606 - INFO - number of supporting files: 1
+2024-12-04 10:06:29,606 - INFO - supporting data file UUID: 51f7d629-9a0e-4688-8562-59a5f0c0a404.
+2024-12-04 10:06:29,606 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz.
+2024-12-04 10:06:29,606 - INFO - assuming fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz is an FCIDUMP file.
+2024-12-04 10:06:29,616 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,617 - INFO - instance_data_object_uuid 51f7d629-9a0e-4688-8562-59a5f0c0a404 is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,617 - INFO - task UUID: a475af8e-cb0b-4533-906d-a6b8eda313e7...
+2024-12-04 10:06:29,617 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,617 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,617 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,618 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,619 - INFO - number of orbitals:  34
+2024-12-04 10:06:29,619 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,619 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,619 - INFO - moving on ...
+2024-12-04 10:06:29,619 - INFO - parsing ../problem_instances/problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json
+2024-12-04 10:06:29,619 - INFO - problem_instance UUID: 2e61ba35-b6b0-42b5-b3e8-d25bd83145ba
+2024-12-04 10:06:29,619 - INFO - problem_instance short name: p2_0
+2024-12-04 10:06:29,619 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,619 - INFO - task UUID: 084acde0-d1c7-4721-aa45-acb4832e0998...
+2024-12-04 10:06:29,620 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,620 - INFO - number of orbitals:  36
+2024-12-04 10:06:29,620 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,620 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,620 - INFO - moving on ...
+2024-12-04 10:06:29,620 - INFO - task UUID: e61df0de-0a97-4204-9fb9-3995c30d7999...
+2024-12-04 10:06:29,621 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,622 - INFO - number of orbitals:  118
+2024-12-04 10:06:29,622 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,622 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,622 - INFO - moving on ...
+2024-12-04 10:06:29,622 - INFO - task UUID: 23a06c81-be81-4f88-98ab-9e7030c909ef...
+2024-12-04 10:06:29,623 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,623 - INFO - number of orbitals:  68
+2024-12-04 10:06:29,623 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,623 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,623 - INFO - moving on ...
+2024-12-04 10:06:29,623 - INFO - parsing ../problem_instances/problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
+2024-12-04 10:06:29,623 - INFO - problem_instance UUID: 664ec8e4-09d5-41cc-6266-ddb26219366f
+2024-12-04 10:06:29,623 - INFO - problem_instance short name: mo_n2
+2024-12-04 10:06:29,623 - INFO - contains 4 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,623 - INFO - task UUID: 00ba4917-d66a-4335-819f-43390dfc9929...
+2024-12-04 10:06:29,623 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,624 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,624 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,625 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,625 - INFO - number of orbitals:  31
+2024-12-04 10:06:29,625 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,625 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,625 - INFO - moving on ...
+2024-12-04 10:06:29,625 - INFO - task UUID: b9cc699a-80f8-4280-9731-23dee4d5a6a5...
+2024-12-04 10:06:29,625 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,625 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,626 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,627 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,627 - INFO - number of orbitals:  46
+2024-12-04 10:06:29,627 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,627 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,627 - INFO - moving on ...
+2024-12-04 10:06:29,627 - INFO - task UUID: dfd78a05-437d-4667-88d7-7e2a3384b816...
+2024-12-04 10:06:29,627 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,627 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,627 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,628 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,629 - INFO - number of orbitals:  46
+2024-12-04 10:06:29,629 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,629 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,629 - INFO - moving on ...
+2024-12-04 10:06:29,629 - INFO - task UUID: 35c1aee4-4ef3-4e18-bc2a-377cf45e8fa1...
+2024-12-04 10:06:29,629 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,629 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,629 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,630 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,631 - INFO - number of orbitals:  30
+2024-12-04 10:06:29,631 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,631 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,631 - INFO - moving on ...
+2024-12-04 10:06:29,631 - INFO - parsing ../problem_instances/problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json
+2024-12-04 10:06:29,631 - INFO - problem_instance UUID: f1a6b508-75e8-4afb-9c81-fc61af11b523
+2024-12-04 10:06:29,631 - INFO - problem_instance short name: n2_h4_0
+2024-12-04 10:06:29,631 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,631 - INFO - task UUID: 828c931b-4d5a-486e-ba26-abb293c1ccef...
+2024-12-04 10:06:29,632 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,632 - INFO - number of orbitals:  48
+2024-12-04 10:06:29,632 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,633 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,633 - INFO - moving on ...
+2024-12-04 10:06:29,633 - INFO - parsing ../problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json
+2024-12-04 10:06:29,633 - INFO - problem_instance UUID: b8fe08a4-82fe-4636-9812-b1e0666f95b5
+2024-12-04 10:06:29,633 - INFO - problem_instance short name: Cr_0
+2024-12-04 10:06:29,633 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,633 - INFO - task UUID: 5d85532e-9116-48a1-9810-7925c9ed9c57...
+2024-12-04 10:06:29,634 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,634 - INFO - number of orbitals:  54
+2024-12-04 10:06:29,634 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,634 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,634 - INFO - moving on ...
+2024-12-04 10:06:29,634 - INFO - task UUID: 35b59fd4-e046-4d69-ba52-4b94a7777ac3...
+2024-12-04 10:06:29,635 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,635 - INFO - number of orbitals:  88
+2024-12-04 10:06:29,635 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,635 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,635 - INFO - moving on ...
+2024-12-04 10:06:29,635 - INFO - parsing ../problem_instances/problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json
+2024-12-04 10:06:29,635 - INFO - problem_instance UUID: 2140edd4-8eb3-4270-b753-278334998e3d
+2024-12-04 10:06:29,635 - INFO - problem_instance short name: CrO_0
+2024-12-04 10:06:29,636 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,636 - INFO - task UUID: e0101b06-dfd6-4caa-8580-a9815b225204...
+2024-12-04 10:06:29,637 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,637 - INFO - number of orbitals:  76
+2024-12-04 10:06:29,637 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,637 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,637 - INFO - moving on ...
+2024-12-04 10:06:29,637 - INFO - parsing ../problem_instances/problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json
+2024-12-04 10:06:29,637 - INFO - problem_instance UUID: 1c3155e0-3679-4eff-bed0-57a1082672c3
+2024-12-04 10:06:29,637 - INFO - problem_instance short name: c_o_0
+2024-12-04 10:06:29,637 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,637 - INFO - task UUID: 02588640-a5ae-48e6-b28b-f6759886ab70...
+2024-12-04 10:06:29,638 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,638 - INFO - number of orbitals:  28
+2024-12-04 10:06:29,638 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,638 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,638 - INFO - moving on ...
+2024-12-04 10:06:29,638 - INFO - task UUID: 7ea61c79-c0e5-453b-8fd0-b176cb8821a7...
+2024-12-04 10:06:29,639 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,639 - INFO - number of orbitals:  110
+2024-12-04 10:06:29,639 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,639 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,639 - INFO - moving on ...
+2024-12-04 10:06:29,639 - INFO - task UUID: a92f6594-5ccc-4385-9cb5-8c21b4407dcf...
+2024-12-04 10:06:29,640 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,641 - INFO - number of orbitals:  60
+2024-12-04 10:06:29,641 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,641 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,641 - INFO - moving on ...
+2024-12-04 10:06:29,641 - INFO - parsing ../problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json
+2024-12-04 10:06:29,641 - INFO - problem_instance UUID: 3987b2dd-25bc-44e2-b516-dbc3f670a9c3
+2024-12-04 10:06:29,641 - INFO - problem_instance short name: c_o2_0
+2024-12-04 10:06:29,641 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,641 - INFO - task UUID: 615c9d78-2b84-4c7b-ab6b-ba05b188f50a...
+2024-12-04 10:06:29,642 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,642 - INFO - number of orbitals:  42
+2024-12-04 10:06:29,642 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,642 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,642 - INFO - moving on ...
+2024-12-04 10:06:29,642 - INFO - task UUID: a091c1a1-bde2-4a83-bf58-5010f7a8e1d4...
+2024-12-04 10:06:29,643 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,643 - INFO - number of orbitals:  90
+2024-12-04 10:06:29,643 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,643 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,643 - INFO - moving on ...
+2024-12-04 10:06:29,644 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
+2024-12-04 10:06:29,644 - INFO - problem_instance UUID: bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8
+2024-12-04 10:06:29,644 - INFO - problem_instance short name: planted_solution_0010
+2024-12-04 10:06:29,644 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,644 - INFO - task UUID: 7cc1ed5c-0dcb-4315-9e51-2ae94b5cdd02...
+2024-12-04 10:06:29,645 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,645 - INFO - number of orbitals:  30
+2024-12-04 10:06:29,645 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,645 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,645 - INFO - moving on ...
+2024-12-04 10:06:29,645 - INFO - parsing ../problem_instances/problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
+2024-12-04 10:06:29,646 - INFO - problem_instance UUID: 8a3787cc-d3d0-42a8-d9a9-7de2aed45208
+2024-12-04 10:06:29,646 - INFO - problem_instance short name: mo_n2_pincer
+2024-12-04 10:06:29,646 - INFO - contains 16 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,646 - INFO - task UUID: aaae8d93-cb88-41ee-8f11-c70cc9b0d7fb...
+2024-12-04 10:06:29,646 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,646 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,646 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,647 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,648 - INFO - number of orbitals:  55
+2024-12-04 10:06:29,648 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,648 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,648 - INFO - moving on ...
+2024-12-04 10:06:29,648 - INFO - task UUID: 5547bb48-fac6-4426-91ad-c4853ce421aa...
+2024-12-04 10:06:29,648 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,648 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,648 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,649 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,650 - INFO - number of orbitals:  70
+2024-12-04 10:06:29,650 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,650 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,650 - INFO - moving on ...
+2024-12-04 10:06:29,650 - INFO - task UUID: db75bf65-181b-40c2-b978-26453437c2b0...
+2024-12-04 10:06:29,650 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,650 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,650 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,651 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,652 - INFO - number of orbitals:  55
+2024-12-04 10:06:29,652 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,652 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,652 - INFO - moving on ...
+2024-12-04 10:06:29,652 - INFO - task UUID: ab482d50-9a85-48d9-aa17-83dcbb38614b...
+2024-12-04 10:06:29,652 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,652 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,652 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,653 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,653 - INFO - number of orbitals:  69
+2024-12-04 10:06:29,654 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,654 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,654 - INFO - moving on ...
+2024-12-04 10:06:29,654 - INFO - task UUID: b628f4be-582f-4f23-96eb-c8b9e0005e4a...
+2024-12-04 10:06:29,654 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,654 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,654 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,655 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,655 - INFO - number of orbitals:  31
+2024-12-04 10:06:29,655 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,655 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,655 - INFO - moving on ...
+2024-12-04 10:06:29,656 - INFO - task UUID: c436c481-00d1-49ec-8d0e-0a5e83a8df19...
+2024-12-04 10:06:29,656 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,656 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,656 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,657 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,657 - INFO - number of orbitals:  45
+2024-12-04 10:06:29,657 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,657 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,657 - INFO - moving on ...
+2024-12-04 10:06:29,657 - INFO - task UUID: 349e9cbe-d675-411f-b6b8-be846c27902c...
+2024-12-04 10:06:29,657 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,657 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,657 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,658 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,659 - INFO - number of orbitals:  55
+2024-12-04 10:06:29,659 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,659 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,659 - INFO - moving on ...
+2024-12-04 10:06:29,659 - INFO - task UUID: 3eccbccf-e84a-44b9-b775-cef772cd84f0...
+2024-12-04 10:06:29,659 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,659 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,659 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,660 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,661 - INFO - number of orbitals:  69
+2024-12-04 10:06:29,661 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,661 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,661 - INFO - moving on ...
+2024-12-04 10:06:29,661 - INFO - task UUID: 4c240146-6b8b-4fa5-88e4-41cbd39c8ac3...
+2024-12-04 10:06:29,661 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,661 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,661 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,662 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,662 - INFO - number of orbitals:  31
+2024-12-04 10:06:29,663 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,663 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,663 - INFO - moving on ...
+2024-12-04 10:06:29,663 - INFO - task UUID: c582e543-075c-4fa1-b189-5e7455286d82...
+2024-12-04 10:06:29,663 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,663 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,663 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,664 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,664 - INFO - number of orbitals:  45
+2024-12-04 10:06:29,664 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,664 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,664 - INFO - moving on ...
+2024-12-04 10:06:29,664 - INFO - task UUID: 3fa3940d-8a68-44ae-9223-7346404651e6...
+2024-12-04 10:06:29,664 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,665 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,665 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,665 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,666 - INFO - number of orbitals:  31
+2024-12-04 10:06:29,666 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,666 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,666 - INFO - moving on ...
+2024-12-04 10:06:29,666 - INFO - task UUID: eadd62e9-ee3d-4193-94de-7735a529edce...
+2024-12-04 10:06:29,666 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,666 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,666 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,667 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,668 - INFO - number of orbitals:  45
+2024-12-04 10:06:29,668 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,668 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,668 - INFO - moving on ...
+2024-12-04 10:06:29,668 - INFO - task UUID: b900c4a3-fe87-4df7-96b7-2767ccdc1d56...
+2024-12-04 10:06:29,668 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,668 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,668 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,669 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,670 - INFO - number of orbitals:  31
+2024-12-04 10:06:29,670 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,670 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,670 - INFO - moving on ...
+2024-12-04 10:06:29,670 - INFO - task UUID: 7fc4c1d7-3469-40a3-9cd8-4354b6acf01d...
+2024-12-04 10:06:29,670 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,670 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,670 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,671 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,671 - INFO - number of orbitals:  45
+2024-12-04 10:06:29,671 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,671 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,672 - INFO - moving on ...
+2024-12-04 10:06:29,672 - INFO - task UUID: 09b81c3d-aee1-4bc3-98ce-a72da477b108...
+2024-12-04 10:06:29,672 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,672 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,672 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,673 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,673 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,673 - INFO - number of supporting files: 1
+2024-12-04 10:06:29,673 - INFO - supporting data file UUID: e701d53e-63fe-47f1-b727-39457c9207e6.
+2024-12-04 10:06:29,673 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz.
+2024-12-04 10:06:29,673 - INFO - assuming fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz is an FCIDUMP file.
+2024-12-04 10:06:29,684 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,684 - INFO - instance_data_object_uuid e701d53e-63fe-47f1-b727-39457c9207e6 is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,684 - INFO - task UUID: 87d59f7c-e397-42dc-aa6e-00200d8697aa...
+2024-12-04 10:06:29,684 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,684 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,684 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,685 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,686 - INFO - number of orbitals:  39
+2024-12-04 10:06:29,686 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,686 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,686 - INFO - moving on ...
+2024-12-04 10:06:29,686 - INFO - parsing ../problem_instances/problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json
+2024-12-04 10:06:29,686 - INFO - problem_instance UUID: 162f41da-af43-427c-a8bc-ae9fa97ace95
+2024-12-04 10:06:29,686 - INFO - problem_instance short name: O_0
+2024-12-04 10:06:29,686 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,686 - INFO - task UUID: 402d5237-16a3-4eb8-8bd4-5dcf2cb14c36...
+2024-12-04 10:06:29,687 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,688 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,688 - INFO - number of supporting files: 2
+2024-12-04 10:06:29,688 - INFO - supporting data file UUID: c3e26bde-f8e2-4e34-a833-9176dc6c5d58.
+2024-12-04 10:06:29,688 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz.
+2024-12-04 10:06:29,688 - INFO - assuming fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz is an FCIDUMP file.
+2024-12-04 10:06:29,698 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,698 - INFO - instance_data_object_uuid c3e26bde-f8e2-4e34-a833-9176dc6c5d58 is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,698 - INFO - supporting data file UUID: ea4019d6-415e-4efd-8627-d973327ce19e.
+2024-12-04 10:06:29,698 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk.
+2024-12-04 10:06:29,698 - INFO - assuming O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:29,698 - INFO - task UUID: b4e88a1e-f05f-4ff7-bd91-b24a5073c6ca...
+2024-12-04 10:06:29,699 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,700 - INFO - number of orbitals:  79
+2024-12-04 10:06:29,700 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,700 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,700 - INFO - moving on ...
+2024-12-04 10:06:29,700 - INFO - task UUID: 85a3a8d6-f2c7-458c-bbc3-25fd76d9afc0...
+2024-12-04 10:06:29,701 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,701 - INFO - number of orbitals:  45
+2024-12-04 10:06:29,701 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,701 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,701 - INFO - moving on ...
+2024-12-04 10:06:29,701 - INFO - parsing ../problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json
+2024-12-04 10:06:29,701 - INFO - problem_instance UUID: a0a07bfe-aac2-4d61-9425-009953899b3b
+2024-12-04 10:06:29,701 - INFO - problem_instance short name: si_h2_singlet_0
+2024-12-04 10:06:29,701 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,701 - INFO - task UUID: 240f7830-f4e1-4301-b0af-ab8936851796...
+2024-12-04 10:06:29,702 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,703 - INFO - number of orbitals:  28
+2024-12-04 10:06:29,703 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,703 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,703 - INFO - moving on ...
+2024-12-04 10:06:29,703 - INFO - task UUID: 50de76ad-110a-4c09-836a-64cc60c87f9a...
+2024-12-04 10:06:29,704 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,704 - INFO - number of orbitals:  119
+2024-12-04 10:06:29,704 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,704 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,704 - INFO - moving on ...
+2024-12-04 10:06:29,704 - INFO - task UUID: 5e1dcd34-1373-4f34-b9df-d738a8cf4db6...
+2024-12-04 10:06:29,705 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,705 - INFO - number of orbitals:  62
+2024-12-04 10:06:29,705 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,705 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,705 - INFO - moving on ...
+2024-12-04 10:06:29,705 - INFO - parsing ../problem_instances/problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json
+2024-12-04 10:06:29,705 - INFO - problem_instance UUID: 55d0ed82-0560-4448-8459-c2ba00654d9d
+2024-12-04 10:06:29,705 - INFO - problem_instance short name: FeO_0
+2024-12-04 10:06:29,705 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,705 - INFO - task UUID: b8344eb5-f574-4198-b917-8312240ba288...
+2024-12-04 10:06:29,706 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,707 - INFO - number of orbitals:  76
+2024-12-04 10:06:29,707 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,707 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,707 - INFO - moving on ...
+2024-12-04 10:06:29,707 - INFO - parsing ../problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json
+2024-12-04 10:06:29,707 - INFO - problem_instance UUID: 0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57
+2024-12-04 10:06:29,707 - INFO - problem_instance short name: p_h3_0
+2024-12-04 10:06:29,707 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,707 - INFO - task UUID: af399f2b-a4f8-4fec-aca2-7c126ed989a5...
+2024-12-04 10:06:29,708 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,708 - INFO - number of orbitals:  33
+2024-12-04 10:06:29,708 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,708 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,708 - INFO - moving on ...
+2024-12-04 10:06:29,708 - INFO - task UUID: 819ff18a-5aad-46df-83ef-bd209e44936b...
+2024-12-04 10:06:29,709 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,709 - INFO - number of orbitals:  76
+2024-12-04 10:06:29,709 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,709 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,709 - INFO - moving on ...
+2024-12-04 10:06:29,709 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
+2024-12-04 10:06:29,709 - INFO - problem_instance UUID: 3d3b9e8a-7842-4ca1-bd82-eddb9804972d
+2024-12-04 10:06:29,709 - INFO - problem_instance short name: planted_solution_0001
+2024-12-04 10:06:29,709 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,709 - INFO - task UUID: be3812d3-5975-4736-8a23-96d64e50e66a...
+2024-12-04 10:06:29,710 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,711 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,711 - INFO - number of supporting files: 1
+2024-12-04 10:06:29,711 - INFO - supporting data file UUID: 3add17d8-cb86-4ae5-8474-96d272269d80.
+2024-12-04 10:06:29,711 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz.
+2024-12-04 10:06:29,711 - INFO - assuming fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz is an FCIDUMP file.
+2024-12-04 10:06:29,721 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,721 - INFO - instance_data_object_uuid 3add17d8-cb86-4ae5-8474-96d272269d80 is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,721 - INFO - parsing ../problem_instances/problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json
+2024-12-04 10:06:29,721 - INFO - problem_instance UUID: 0c1dfb55-f021-409a-80b1-79c8c2908095
+2024-12-04 10:06:29,721 - INFO - problem_instance short name: si2_h6_0
+2024-12-04 10:06:29,721 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,721 - INFO - task UUID: 109f95c5-8561-458c-8f41-72be596b87e6...
+2024-12-04 10:06:29,723 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,723 - INFO - number of orbitals:  66
+2024-12-04 10:06:29,723 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,723 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,723 - INFO - moving on ...
+2024-12-04 10:06:29,723 - INFO - parsing ../problem_instances/problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json
+2024-12-04 10:06:29,723 - INFO - problem_instance UUID: 9fbd9b4c-5ea9-4095-af7b-7d4491399e42
+2024-12-04 10:06:29,723 - INFO - problem_instance short name: c2_h4_0
+2024-12-04 10:06:29,723 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,723 - INFO - task UUID: 26423f2e-e3e1-4bbb-b2ff-52bdae87d65b...
+2024-12-04 10:06:29,724 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,724 - INFO - number of orbitals:  48
+2024-12-04 10:06:29,724 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,724 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,724 - INFO - moving on ...
+2024-12-04 10:06:29,725 - INFO - task UUID: 9757b7c2-d420-4ebb-8da7-38238951a5ca...
+2024-12-04 10:06:29,725 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,726 - INFO - number of orbitals:  116
+2024-12-04 10:06:29,726 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,726 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,726 - INFO - moving on ...
+2024-12-04 10:06:29,726 - INFO - parsing ../problem_instances/problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json
+2024-12-04 10:06:29,726 - INFO - problem_instance UUID: 9bd9cde6-6daa-441a-984e-ae1c1c051e91
+2024-12-04 10:06:29,726 - INFO - problem_instance short name: n2_0
+2024-12-04 10:06:29,726 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,726 - INFO - task UUID: b9c35349-927d-47d5-8e0c-e054bbf4e4e0...
+2024-12-04 10:06:29,727 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,727 - INFO - number of orbitals:  28
+2024-12-04 10:06:29,727 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,727 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,727 - INFO - moving on ...
+2024-12-04 10:06:29,727 - INFO - task UUID: 9eed79e4-b195-4474-b280-fe9166a7a241...
+2024-12-04 10:06:29,728 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,728 - INFO - number of orbitals:  110
+2024-12-04 10:06:29,728 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,728 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,729 - INFO - moving on ...
+2024-12-04 10:06:29,729 - INFO - task UUID: 666185aa-b65d-4f73-8846-ae9693388d9d...
+2024-12-04 10:06:29,730 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,730 - INFO - number of orbitals:  60
+2024-12-04 10:06:29,730 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,730 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,730 - INFO - moving on ...
+2024-12-04 10:06:29,730 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
+2024-12-04 10:06:29,730 - INFO - problem_instance UUID: a37c86c0-1937-4f05-83ab-08a5fd104b7e
+2024-12-04 10:06:29,730 - INFO - problem_instance short name: planted_solution_0003
+2024-12-04 10:06:29,730 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,730 - INFO - task UUID: 472bbfb1-c081-4df6-b966-32ce1194ab8c...
+2024-12-04 10:06:29,731 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,731 - INFO - number of orbitals:  31
+2024-12-04 10:06:29,731 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,731 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,731 - INFO - moving on ...
+2024-12-04 10:06:29,731 - INFO - parsing ../problem_instances/problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json
+2024-12-04 10:06:29,732 - INFO - problem_instance UUID: bc202949-d76c-4962-b937-5c12b298b8b4
+2024-12-04 10:06:29,732 - INFO - problem_instance short name: Mn_0
+2024-12-04 10:06:29,732 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,732 - INFO - task UUID: 289f5dfe-e6d5-48a3-a6ae-25088321d3c6...
+2024-12-04 10:06:29,732 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,733 - INFO - number of orbitals:  54
+2024-12-04 10:06:29,733 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,733 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,733 - INFO - moving on ...
+2024-12-04 10:06:29,733 - INFO - task UUID: 24f12fad-130e-44fc-8b07-bc26c5a3d878...
+2024-12-04 10:06:29,734 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,734 - INFO - number of orbitals:  88
+2024-12-04 10:06:29,734 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,734 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,734 - INFO - moving on ...
+2024-12-04 10:06:29,734 - INFO - parsing ../problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-04 10:06:29,734 - INFO - problem_instance UUID: 7437abf0-1394-47ce-9218-d181f1732112
+2024-12-04 10:06:29,734 - INFO - problem_instance short name: ScO_0
+2024-12-04 10:06:29,734 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,734 - INFO - task UUID: 9fa4fc3a-b0b9-4eaa-99ee-0469ae5a511d...
+2024-12-04 10:06:29,735 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,735 - INFO - number of orbitals:  76
+2024-12-04 10:06:29,735 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,735 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,735 - INFO - moving on ...
+2024-12-04 10:06:29,735 - INFO - parsing ../problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json
+2024-12-04 10:06:29,736 - INFO - problem_instance UUID: 379781b8-5732-492e-9fca-6fad3fc3692a
+2024-12-04 10:06:29,736 - INFO - problem_instance short name: c_h3_cl_0
+2024-12-04 10:06:29,736 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,736 - INFO - task UUID: 0667179a-19eb-44b9-a544-dae8793fdc3f...
+2024-12-04 10:06:29,737 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,737 - INFO - number of orbitals:  47
+2024-12-04 10:06:29,737 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,737 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,737 - INFO - moving on ...
+2024-12-04 10:06:29,737 - INFO - task UUID: ae315bef-f3c6-4c84-93c5-0d8ab510ece3...
+2024-12-04 10:06:29,738 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,738 - INFO - number of orbitals:  106
+2024-12-04 10:06:29,738 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,738 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,738 - INFO - moving on ...
+2024-12-04 10:06:29,738 - INFO - parsing ../problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json
+2024-12-04 10:06:29,738 - INFO - problem_instance UUID: 3f141f05-532b-478d-b38a-2ae07baadc88
+2024-12-04 10:06:29,738 - INFO - problem_instance short name: na_cl_0
+2024-12-04 10:06:29,738 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,738 - INFO - task UUID: da831b60-89ce-4c01-96f9-c9f8a4512aab...
+2024-12-04 10:06:29,739 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,740 - INFO - number of orbitals:  36
+2024-12-04 10:06:29,740 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,740 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,740 - INFO - moving on ...
+2024-12-04 10:06:29,740 - INFO - task UUID: a2f9649f-0f47-4a5d-a6a7-b0bebc848797...
+2024-12-04 10:06:29,741 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,741 - INFO - number of orbitals:  118
+2024-12-04 10:06:29,741 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,741 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,741 - INFO - moving on ...
+2024-12-04 10:06:29,741 - INFO - task UUID: 01ec60f7-d38a-4c33-a498-659a388e10ee...
+2024-12-04 10:06:29,742 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,742 - INFO - number of orbitals:  68
+2024-12-04 10:06:29,742 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,742 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,742 - INFO - moving on ...
+2024-12-04 10:06:29,742 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
+2024-12-04 10:06:29,742 - INFO - problem_instance UUID: 42958a3e-8b35-4992-acd8-6711848066c1
+2024-12-04 10:06:29,742 - INFO - problem_instance short name: planted_solution_0006
+2024-12-04 10:06:29,742 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,742 - INFO - task UUID: d28f02ba-d43f-4df9-a01a-f1e8ac326e08...
+2024-12-04 10:06:29,743 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,743 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,743 - INFO - number of supporting files: 1
+2024-12-04 10:06:29,743 - INFO - supporting data file UUID: a4b9a6bd-4479-44b2-b172-642f74396781.
+2024-12-04 10:06:29,743 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz.
+2024-12-04 10:06:29,744 - INFO - assuming fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz is an FCIDUMP file.
+2024-12-04 10:06:29,754 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,754 - INFO - instance_data_object_uuid a4b9a6bd-4479-44b2-b172-642f74396781 is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,754 - INFO - parsing ../problem_instances/problem_instance.benzene.f377cc27-366a-45af-b45a-c8478e4b6199.json
+2024-12-04 10:06:29,754 - INFO - problem_instance UUID: f377cc27-366a-45af-b45a-c8478e4b6199
+2024-12-04 10:06:29,754 - INFO - problem_instance short name: benzene
+2024-12-04 10:06:29,754 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,754 - INFO - task UUID: b86457a4-abf4-43c9-9c08-2397e95b7c0f...
+2024-12-04 10:06:29,754 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,754 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,754 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,755 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,756 - INFO - number of orbitals:  30
+2024-12-04 10:06:29,756 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,756 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,756 - INFO - moving on ...
+2024-12-04 10:06:29,756 - INFO - task UUID: 7148b36a-0571-4a41-9239-19a97339f68a...
+2024-12-04 10:06:29,756 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,756 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,756 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,757 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,758 - INFO - number of orbitals:  108
+2024-12-04 10:06:29,758 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,758 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,758 - INFO - moving on ...
+2024-12-04 10:06:29,758 - INFO - parsing ../problem_instances/problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json
+2024-12-04 10:06:29,758 - INFO - problem_instance UUID: 1d0b8322-24b3-407a-8246-07444bb020be
+2024-12-04 10:06:29,758 - INFO - problem_instance short name: s_o2_0
+2024-12-04 10:06:29,758 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,758 - INFO - task UUID: c7cd47fa-1bbd-4859-a0c8-3fd5c287c6db...
+2024-12-04 10:06:29,759 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,760 - INFO - number of orbitals:  46
+2024-12-04 10:06:29,760 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,760 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,760 - INFO - moving on ...
+2024-12-04 10:06:29,760 - INFO - task UUID: 84243fc5-4284-4393-bb1d-b73bf600eb26...
+2024-12-04 10:06:29,761 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,761 - INFO - number of orbitals:  94
+2024-12-04 10:06:29,761 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,761 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,761 - INFO - moving on ...
+2024-12-04 10:06:29,761 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
+2024-12-04 10:06:29,761 - INFO - problem_instance UUID: b57eb979-5c09-4974-97b4-5862e109a1ae
+2024-12-04 10:06:29,761 - INFO - problem_instance short name: planted_solution_0008
+2024-12-04 10:06:29,761 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,761 - INFO - task UUID: af56de36-35aa-44b9-8eb7-b9c1e8f7d0f3...
+2024-12-04 10:06:29,762 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,762 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,762 - INFO - number of supporting files: 1
+2024-12-04 10:06:29,762 - INFO - supporting data file UUID: 44060124-8f2d-4a91-80a9-5a29f0f4f716.
+2024-12-04 10:06:29,762 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz.
+2024-12-04 10:06:29,762 - INFO - assuming fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz is an FCIDUMP file.
+2024-12-04 10:06:29,772 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,773 - INFO - instance_data_object_uuid 44060124-8f2d-4a91-80a9-5a29f0f4f716 is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,773 - INFO - parsing ../problem_instances/problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json
+2024-12-04 10:06:29,773 - INFO - problem_instance UUID: e0f6ed02-6502-454b-bf2c-e7994e0510f4
+2024-12-04 10:06:29,773 - INFO - problem_instance short name: c_h4_0
+2024-12-04 10:06:29,773 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,773 - INFO - task UUID: 443371ce-c80d-450d-b281-ac1c4d5ecc4d...
+2024-12-04 10:06:29,774 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,774 - INFO - number of orbitals:  34
+2024-12-04 10:06:29,774 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,774 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,774 - INFO - moving on ...
+2024-12-04 10:06:29,774 - INFO - task UUID: f936469c-1d1e-4295-a006-84a778c1714c...
+2024-12-04 10:06:29,775 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,776 - INFO - number of orbitals:  86
+2024-12-04 10:06:29,776 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,776 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,776 - INFO - moving on ...
+2024-12-04 10:06:29,776 - INFO - parsing ../problem_instances/problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json
+2024-12-04 10:06:29,776 - INFO - problem_instance UUID: 1448d27d-bfa9-470f-a6c8-864a295b66f4
+2024-12-04 10:06:29,776 - INFO - problem_instance short name: Cu_0
+2024-12-04 10:06:29,776 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,776 - INFO - task UUID: 7f0518e8-e2c8-4912-8268-4de4cd504084...
+2024-12-04 10:06:29,777 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,777 - INFO - number of orbitals:  54
+2024-12-04 10:06:29,777 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,777 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,777 - INFO - moving on ...
+2024-12-04 10:06:29,777 - INFO - task UUID: 0f5171c4-cf55-4a82-99a2-c72edebce9c9...
+2024-12-04 10:06:29,778 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,778 - INFO - number of orbitals:  88
+2024-12-04 10:06:29,778 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,778 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,778 - INFO - moving on ...
+2024-12-04 10:06:29,778 - INFO - parsing ../problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json
+2024-12-04 10:06:29,779 - INFO - problem_instance UUID: b1c5ac4e-9b94-4e89-9557-da2026933172
+2024-12-04 10:06:29,779 - INFO - problem_instance short name: c2_h6_0
+2024-12-04 10:06:29,779 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,779 - INFO - task UUID: 15a25e30-cba9-4f63-80a6-ef95a8c79d41...
+2024-12-04 10:06:29,780 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,780 - INFO - number of orbitals:  58
+2024-12-04 10:06:29,780 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,780 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,780 - INFO - moving on ...
+2024-12-04 10:06:29,780 - INFO - parsing ../problem_instances/problem_instance.ozone.9560107e-f1ad-4480-aa51-ef03edda6e19.json
+2024-12-04 10:06:29,780 - INFO - problem_instance UUID: 9560107e-f1ad-4480-aa51-ef03edda6e19
+2024-12-04 10:06:29,780 - INFO - problem_instance short name: ozone
+2024-12-04 10:06:29,780 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,780 - INFO - task UUID: 881f5275-83eb-470c-80fe-eebb7ced30e9...
+2024-12-04 10:06:29,780 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,780 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,780 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,781 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,782 - INFO - number of orbitals:  42
+2024-12-04 10:06:29,782 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,782 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,782 - INFO - moving on ...
+2024-12-04 10:06:29,782 - INFO - task UUID: e0de65ed-e45e-46e0-a57b-c6ad4efbdafe...
+2024-12-04 10:06:29,782 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,782 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,782 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,783 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,784 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,784 - INFO - number of supporting files: 1
+2024-12-04 10:06:29,784 - INFO - supporting data file UUID: 598f7475-c056-4a46-8d20-5159c73e5d02.
+2024-12-04 10:06:29,784 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz.
+2024-12-04 10:06:29,784 - INFO - assuming FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz is an FCIDUMP file.
+2024-12-04 10:06:29,794 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,794 - INFO - instance_data_object_uuid 598f7475-c056-4a46-8d20-5159c73e5d02 is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,794 - INFO - task UUID: 6918e02b-1e04-40bf-a800-1c9ed100d261...
+2024-12-04 10:06:29,795 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,795 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,795 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,796 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,796 - INFO - number of orbitals:  90
+2024-12-04 10:06:29,797 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,797 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,797 - INFO - moving on ...
+2024-12-04 10:06:29,797 - INFO - task UUID: a2ad41b8-37bb-44e1-be3e-df1052952e9c...
+2024-12-04 10:06:29,797 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,797 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,797 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,798 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,798 - INFO - number of orbitals:  42
+2024-12-04 10:06:29,798 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,798 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,798 - INFO - moving on ...
+2024-12-04 10:06:29,799 - INFO - task UUID: b4968ccd-6711-4173-8f80-f16094b3e0cd...
+2024-12-04 10:06:29,799 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,799 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,799 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,800 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,800 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,800 - INFO - number of supporting files: 1
+2024-12-04 10:06:29,800 - INFO - supporting data file UUID: 93698b08-3188-4961-b551-50ac2c1e62b3.
+2024-12-04 10:06:29,800 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz.
+2024-12-04 10:06:29,800 - INFO - assuming FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz is an FCIDUMP file.
+2024-12-04 10:06:29,811 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,811 - INFO - instance_data_object_uuid 93698b08-3188-4961-b551-50ac2c1e62b3 is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,811 - INFO - task UUID: ee2925f1-a302-4c21-b33c-5cb30b10270f...
+2024-12-04 10:06:29,811 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,811 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,811 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,812 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,813 - INFO - number of orbitals:  90
+2024-12-04 10:06:29,813 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,813 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,813 - INFO - moving on ...
+2024-12-04 10:06:29,813 - INFO - parsing ../problem_instances/problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json
+2024-12-04 10:06:29,813 - INFO - problem_instance UUID: ea2e13c5-6d80-466e-bd6b-6289e10ed82b
+2024-12-04 10:06:29,813 - INFO - problem_instance short name: h_o_cl_0
+2024-12-04 10:06:29,813 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,813 - INFO - task UUID: bd44e482-057d-42c3-a052-cbd952fa8025...
+2024-12-04 10:06:29,814 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,815 - INFO - number of orbitals:  37
+2024-12-04 10:06:29,815 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,815 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,815 - INFO - moving on ...
+2024-12-04 10:06:29,815 - INFO - task UUID: fea4b4a2-64a1-45c3-a760-83aec702bdca...
+2024-12-04 10:06:29,816 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,816 - INFO - number of orbitals:  78
+2024-12-04 10:06:29,816 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,816 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,816 - INFO - moving on ...
+2024-12-04 10:06:29,816 - INFO - parsing ../problem_instances/problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json
+2024-12-04 10:06:29,816 - INFO - problem_instance UUID: 886ad5bf-d487-48c8-b08c-c9f82b84ed5d
+2024-12-04 10:06:29,816 - INFO - problem_instance short name: CuO_0
+2024-12-04 10:06:29,816 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,816 - INFO - task UUID: 37e1f17b-384d-423d-860b-c75b9dcff951...
+2024-12-04 10:06:29,817 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,817 - INFO - number of orbitals:  76
+2024-12-04 10:06:29,817 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,817 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,817 - INFO - moving on ...
+2024-12-04 10:06:29,817 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
+2024-12-04 10:06:29,818 - INFO - problem_instance UUID: e0adafc5-789e-43e6-8f9e-e718da28de3a
+2024-12-04 10:06:29,818 - INFO - problem_instance short name: planted_solution_0004
+2024-12-04 10:06:29,818 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,818 - INFO - task UUID: c9809448-2f3d-40d4-858d-6288a4703af4...
+2024-12-04 10:06:29,819 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,819 - INFO - number of orbitals:  70
+2024-12-04 10:06:29,819 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,819 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,819 - INFO - moving on ...
+2024-12-04 10:06:29,819 - INFO - parsing ../problem_instances/problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json
+2024-12-04 10:06:29,819 - INFO - problem_instance UUID: 127cfea5-8a7d-45a0-9012-949816a0b8d9
+2024-12-04 10:06:29,819 - INFO - problem_instance short name: n_h3_0
+2024-12-04 10:06:29,819 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,819 - INFO - task UUID: 77c3a92c-066c-4043-a4a1-5e8324014d0b...
+2024-12-04 10:06:29,820 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,820 - INFO - number of orbitals:  29
+2024-12-04 10:06:29,820 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,820 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,820 - INFO - moving on ...
+2024-12-04 10:06:29,820 - INFO - task UUID: 1094e868-f84e-403b-9b54-50802b1cdb60...
+2024-12-04 10:06:29,821 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,822 - INFO - number of orbitals:  72
+2024-12-04 10:06:29,822 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,822 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,822 - INFO - moving on ...
+2024-12-04 10:06:29,822 - INFO - parsing ../problem_instances/problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json
+2024-12-04 10:06:29,822 - INFO - problem_instance UUID: d5c7ab73-dfc1-499e-9027-601476004107
+2024-12-04 10:06:29,822 - INFO - problem_instance short name: Cu_1
+2024-12-04 10:06:29,822 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,822 - INFO - task UUID: 5f5fee92-5821-4d38-a54a-d204660f205f...
+2024-12-04 10:06:29,823 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,823 - INFO - number of orbitals:  54
+2024-12-04 10:06:29,823 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,823 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,823 - INFO - moving on ...
+2024-12-04 10:06:29,823 - INFO - task UUID: 1c7f5399-8982-4daf-81a5-7cef4e4588cc...
+2024-12-04 10:06:29,824 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,824 - INFO - number of orbitals:  88
+2024-12-04 10:06:29,825 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,825 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,825 - INFO - moving on ...
+2024-12-04 10:06:29,825 - INFO - parsing ../problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json
+2024-12-04 10:06:29,825 - INFO - problem_instance UUID: edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76
+2024-12-04 10:06:29,825 - INFO - problem_instance short name: na2_0
+2024-12-04 10:06:29,825 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,825 - INFO - task UUID: 4fb7e994-8e7a-4acd-86d4-bb52db824cfc...
+2024-12-04 10:06:29,826 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,826 - INFO - number of orbitals:  36
+2024-12-04 10:06:29,826 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,826 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,826 - INFO - moving on ...
+2024-12-04 10:06:29,826 - INFO - task UUID: f96de7fe-5c88-4083-8c48-72bc094cccfd...
+2024-12-04 10:06:29,827 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,827 - INFO - number of orbitals:  118
+2024-12-04 10:06:29,827 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,827 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,827 - INFO - moving on ...
+2024-12-04 10:06:29,827 - INFO - task UUID: 620e9ff4-07bf-4767-9237-d39aa659b8e5...
+2024-12-04 10:06:29,828 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,829 - INFO - number of orbitals:  68
+2024-12-04 10:06:29,829 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,829 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,829 - INFO - moving on ...
+2024-12-04 10:06:29,829 - INFO - parsing ../problem_instances/problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json
+2024-12-04 10:06:29,829 - INFO - problem_instance UUID: 0b91f99e-8de5-415d-a78e-f80e45d621ca
+2024-12-04 10:06:29,829 - INFO - problem_instance short name: TiO_0
+2024-12-04 10:06:29,829 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,829 - INFO - task UUID: 84aa9e2d-18e6-4689-9274-28e89ef44080...
+2024-12-04 10:06:29,830 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,830 - INFO - number of orbitals:  76
+2024-12-04 10:06:29,830 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,830 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,830 - INFO - moving on ...
+2024-12-04 10:06:29,830 - INFO - parsing ../problem_instances/problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json
+2024-12-04 10:06:29,830 - INFO - problem_instance UUID: c1e4c7dd-2dc4-4dd0-889d-fb34f602965a
+2024-12-04 10:06:29,830 - INFO - problem_instance short name: Ti_0
+2024-12-04 10:06:29,830 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,830 - INFO - task UUID: ab61c91a-68ea-401f-a3ad-392e83ee802e...
+2024-12-04 10:06:29,831 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,831 - INFO - number of orbitals:  54
+2024-12-04 10:06:29,831 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,831 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,831 - INFO - moving on ...
+2024-12-04 10:06:29,832 - INFO - task UUID: 0c023ffe-8453-4f5f-b29e-7863589fb191...
+2024-12-04 10:06:29,832 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,833 - INFO - number of orbitals:  88
+2024-12-04 10:06:29,833 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,833 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,833 - INFO - moving on ...
+2024-12-04 10:06:29,833 - INFO - parsing ../problem_instances/problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json
+2024-12-04 10:06:29,833 - INFO - problem_instance UUID: bcc86483-2a7e-4271-b6fc-238ef5e682f6
+2024-12-04 10:06:29,833 - INFO - problem_instance short name: VO_0
+2024-12-04 10:06:29,833 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,833 - INFO - task UUID: 63c089b2-1940-4301-89d6-93ecc98c07f1...
+2024-12-04 10:06:29,834 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,834 - INFO - number of orbitals:  76
+2024-12-04 10:06:29,834 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,834 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,834 - INFO - moving on ...
+2024-12-04 10:06:29,834 - INFO - parsing ../problem_instances/problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json
+2024-12-04 10:06:29,834 - INFO - problem_instance UUID: 02a8c4e9-9d15-4742-b4cc-7f47f69da0e5
+2024-12-04 10:06:29,834 - INFO - problem_instance short name: Cr_1
+2024-12-04 10:06:29,834 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,834 - INFO - task UUID: b24b71b9-971a-4aca-9fc0-7198d16ca9ed...
+2024-12-04 10:06:29,835 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,835 - INFO - number of orbitals:  54
+2024-12-04 10:06:29,835 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,835 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,835 - INFO - moving on ...
+2024-12-04 10:06:29,836 - INFO - task UUID: e604a906-55fa-4b3f-bf17-c24a30312b84...
+2024-12-04 10:06:29,836 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,837 - INFO - number of orbitals:  135
+2024-12-04 10:06:29,837 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,837 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,837 - INFO - moving on ...
+2024-12-04 10:06:29,837 - INFO - task UUID: f4b120e9-acd0-4c7c-89e2-cc082f52f5cf...
+2024-12-04 10:06:29,838 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,838 - INFO - number of orbitals:  88
+2024-12-04 10:06:29,838 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,838 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,838 - INFO - moving on ...
+2024-12-04 10:06:29,838 - INFO - parsing ../problem_instances/problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json
+2024-12-04 10:06:29,838 - INFO - problem_instance UUID: e3e78b41-577d-4536-a63f-7e968eeb6493
+2024-12-04 10:06:29,838 - INFO - problem_instance short name: f2_0
+2024-12-04 10:06:29,838 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,838 - INFO - task UUID: 94fc2317-29af-43a1-aaec-dade9850ca27...
+2024-12-04 10:06:29,839 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,839 - INFO - number of orbitals:  28
+2024-12-04 10:06:29,839 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,839 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,839 - INFO - moving on ...
+2024-12-04 10:06:29,839 - INFO - task UUID: fa8e83f2-cec5-4609-9b77-d713608a6b53...
+2024-12-04 10:06:29,840 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,840 - INFO - number of orbitals:  110
+2024-12-04 10:06:29,841 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,841 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,841 - INFO - moving on ...
+2024-12-04 10:06:29,841 - INFO - task UUID: 3fb371ad-c738-40ae-b9ae-80e5bce8f2ac...
+2024-12-04 10:06:29,842 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,842 - INFO - number of orbitals:  60
+2024-12-04 10:06:29,842 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,842 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,842 - INFO - moving on ...
+2024-12-04 10:06:29,842 - INFO - parsing ../problem_instances/problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json
+2024-12-04 10:06:29,842 - INFO - problem_instance UUID: 11c8be98-d9c9-40ea-8d88-ea8c555028f6
+2024-12-04 10:06:29,842 - INFO - problem_instance short name: Mn_1
+2024-12-04 10:06:29,842 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,842 - INFO - task UUID: 9d82f7d4-165d-4499-8add-361a770d1d44...
+2024-12-04 10:06:29,843 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,843 - INFO - number of orbitals:  54
+2024-12-04 10:06:29,843 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,843 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,843 - INFO - moving on ...
+2024-12-04 10:06:29,843 - INFO - task UUID: 29eecba9-3d4d-4672-8b19-475f53b2f1be...
+2024-12-04 10:06:29,844 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,844 - INFO - number of orbitals:  88
+2024-12-04 10:06:29,844 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,844 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,844 - INFO - moving on ...
+2024-12-04 10:06:29,844 - INFO - parsing ../problem_instances/problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
+2024-12-04 10:06:29,845 - INFO - problem_instance UUID: cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8
+2024-12-04 10:06:29,845 - INFO - problem_instance short name: mn_mono
+2024-12-04 10:06:29,845 - INFO - contains 8 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,845 - INFO - task UUID: de3ea361-c2d3-4ab6-add4-ccd43cea6aa8...
+2024-12-04 10:06:29,845 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,845 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,845 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,846 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,847 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,847 - INFO - number of supporting files: 1
+2024-12-04 10:06:29,847 - INFO - supporting data file UUID: 68af0b80-3d27-4aba-84f9-bcdd30a9255b.
+2024-12-04 10:06:29,847 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz.
+2024-12-04 10:06:29,847 - INFO - assuming fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz is an FCIDUMP file.
+2024-12-04 10:06:29,856 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,857 - INFO - instance_data_object_uuid 68af0b80-3d27-4aba-84f9-bcdd30a9255b is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,857 - INFO - task UUID: 6c39d3a7-c71a-4049-a8c7-3a3a4b61d8da...
+2024-12-04 10:06:29,857 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,857 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,857 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,858 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,859 - INFO - number of orbitals:  30
+2024-12-04 10:06:29,859 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,859 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,859 - INFO - moving on ...
+2024-12-04 10:06:29,859 - INFO - task UUID: 1ade03f3-06b1-4e95-b271-fea5a6343829...
+2024-12-04 10:06:29,859 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,859 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,859 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,860 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,860 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,860 - INFO - number of supporting files: 1
+2024-12-04 10:06:29,861 - INFO - supporting data file UUID: f738fcd6-7ddc-4d70-8ff9-4019e3718b04.
+2024-12-04 10:06:29,861 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz.
+2024-12-04 10:06:29,861 - INFO - assuming fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz is an FCIDUMP file.
+2024-12-04 10:06:29,871 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,871 - INFO - instance_data_object_uuid f738fcd6-7ddc-4d70-8ff9-4019e3718b04 is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,871 - INFO - task UUID: ff0da1e2-2c76-4589-aefa-c13bb1a1ef8f...
+2024-12-04 10:06:29,872 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,872 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,872 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,873 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,874 - INFO - number of orbitals:  31
+2024-12-04 10:06:29,874 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,874 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,874 - INFO - moving on ...
+2024-12-04 10:06:29,874 - INFO - task UUID: a9c90f98-6557-44d2-9ca0-0c9122f4080c...
+2024-12-04 10:06:29,874 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,874 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,874 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,875 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,876 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,876 - INFO - number of supporting files: 1
+2024-12-04 10:06:29,876 - INFO - supporting data file UUID: 027490ba-34f9-4340-89ab-27fd110d2821.
+2024-12-04 10:06:29,876 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz.
+2024-12-04 10:06:29,876 - INFO - assuming fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz is an FCIDUMP file.
+2024-12-04 10:06:29,886 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,891 - INFO - instance_data_object_uuid 027490ba-34f9-4340-89ab-27fd110d2821 is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,891 - INFO - task UUID: a16168e2-98cd-430d-a180-84f64b4d5e75...
+2024-12-04 10:06:29,891 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,891 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,891 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,893 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,893 - INFO - number of orbitals:  31
+2024-12-04 10:06:29,894 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,894 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,894 - INFO - moving on ...
+2024-12-04 10:06:29,894 - INFO - task UUID: 590c2f0b-964b-4d09-96ad-101a9be59cab...
+2024-12-04 10:06:29,894 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,894 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,894 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,895 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,896 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,896 - INFO - number of supporting files: 1
+2024-12-04 10:06:29,896 - INFO - supporting data file UUID: 72343006-774e-4192-b481-fa840ed25573.
+2024-12-04 10:06:29,896 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz.
+2024-12-04 10:06:29,896 - INFO - assuming fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz is an FCIDUMP file.
+2024-12-04 10:06:29,906 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,906 - INFO - instance_data_object_uuid 72343006-774e-4192-b481-fa840ed25573 is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,906 - INFO - task UUID: 6e617348-d0b3-4b6d-9923-ea54ba5cf751...
+2024-12-04 10:06:29,906 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,906 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,906 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,908 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,908 - INFO - number of orbitals:  31
+2024-12-04 10:06:29,908 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,908 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,908 - INFO - moving on ...
+2024-12-04 10:06:29,908 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
+2024-12-04 10:06:29,908 - INFO - problem_instance UUID: 7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13
+2024-12-04 10:06:29,908 - INFO - problem_instance short name: planted_solution_0005
+2024-12-04 10:06:29,909 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,909 - INFO - task UUID: a41a284c-7baa-438e-9323-532091c7a78f...
+2024-12-04 10:06:29,910 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,910 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,910 - INFO - number of supporting files: 1
+2024-12-04 10:06:29,910 - INFO - supporting data file UUID: 0ddeaaab-a6ef-436b-8189-290afa6408ea.
+2024-12-04 10:06:29,910 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz.
+2024-12-04 10:06:29,910 - INFO - assuming fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz is an FCIDUMP file.
+2024-12-04 10:06:29,920 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,920 - INFO - instance_data_object_uuid 0ddeaaab-a6ef-436b-8189-290afa6408ea is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,920 - INFO - parsing ../problem_instances/problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
+2024-12-04 10:06:29,921 - INFO - problem_instance UUID: a8895776-3583-4884-fbc7-d6f9df21a7ac
+2024-12-04 10:06:29,921 - INFO - problem_instance short name: fe_red
+2024-12-04 10:06:29,921 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,921 - INFO - task UUID: 4970c526-817f-4c04-8d7e-797526d5948d...
+2024-12-04 10:06:29,921 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,921 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,921 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,922 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,923 - INFO - number of orbitals:  45
+2024-12-04 10:06:29,923 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,923 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,923 - INFO - moving on ...
+2024-12-04 10:06:29,923 - INFO - task UUID: d27fb590-4e90-4d5a-bdb8-37fbf22f528b...
+2024-12-04 10:06:29,923 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,923 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,923 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,924 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,925 - INFO - number of orbitals:  53
+2024-12-04 10:06:29,925 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,925 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,925 - INFO - moving on ...
+2024-12-04 10:06:29,925 - INFO - task UUID: a7cd2501-2f67-4fcd-b428-f6620f3596fe...
+2024-12-04 10:06:29,925 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,925 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,925 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,926 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,927 - INFO - number of orbitals:  58
+2024-12-04 10:06:29,927 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,927 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,927 - INFO - moving on ...
+2024-12-04 10:06:29,927 - INFO - task UUID: d3bcc63c-57ad-4346-8290-e36447186440...
+2024-12-04 10:06:29,927 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,927 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,927 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,929 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,929 - INFO - number of orbitals:  44
+2024-12-04 10:06:29,929 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,929 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,929 - INFO - moving on ...
+2024-12-04 10:06:29,929 - INFO - task UUID: 41907f9f-923d-49e3-80a9-519962110ae7...
+2024-12-04 10:06:29,929 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,930 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,930 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,931 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,931 - INFO - number of orbitals:  54
+2024-12-04 10:06:29,931 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,931 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,931 - INFO - moving on ...
+2024-12-04 10:06:29,931 - INFO - task UUID: ad9ceeaf-d7be-46b7-95a9-15bfd33f5022...
+2024-12-04 10:06:29,931 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,932 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,932 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,933 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,933 - INFO - number of orbitals:  55
+2024-12-04 10:06:29,933 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,933 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,933 - INFO - moving on ...
+2024-12-04 10:06:29,933 - INFO - task UUID: adecdd92-73c7-416d-90da-b7a3da7ed50b...
+2024-12-04 10:06:29,933 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,933 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,933 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,935 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,935 - INFO - number of orbitals:  44
+2024-12-04 10:06:29,935 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,935 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,935 - INFO - moving on ...
+2024-12-04 10:06:29,935 - INFO - task UUID: 03c70feb-49b8-4113-831a-05e3ae55c66b...
+2024-12-04 10:06:29,935 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,935 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,935 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,936 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,937 - INFO - number of orbitals:  54
+2024-12-04 10:06:29,937 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,937 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,937 - INFO - moving on ...
+2024-12-04 10:06:29,937 - INFO - task UUID: 0e936335-6370-4587-92f0-02eafaf650ed...
+2024-12-04 10:06:29,937 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,937 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,937 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,938 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,939 - INFO - number of orbitals:  55
+2024-12-04 10:06:29,939 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,939 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,939 - INFO - moving on ...
+2024-12-04 10:06:29,939 - INFO - parsing ../problem_instances/problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json
+2024-12-04 10:06:29,939 - INFO - problem_instance UUID: 05abb33d-ecea-406f-8832-31a814b26dfd
+2024-12-04 10:06:29,939 - INFO - problem_instance short name: Fe_0
+2024-12-04 10:06:29,939 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,939 - INFO - task UUID: 5b8f4746-a08b-4ec5-92e2-ce55cc2fdb75...
+2024-12-04 10:06:29,940 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,940 - INFO - number of orbitals:  54
+2024-12-04 10:06:29,940 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,940 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,940 - INFO - moving on ...
+2024-12-04 10:06:29,940 - INFO - task UUID: c63f5f9b-ee73-4887-949b-dd1e74c31874...
+2024-12-04 10:06:29,941 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,942 - INFO - number of orbitals:  88
+2024-12-04 10:06:29,942 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,942 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,942 - INFO - moving on ...
+2024-12-04 10:06:29,942 - INFO - parsing ../problem_instances/problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json
+2024-12-04 10:06:29,942 - INFO - problem_instance UUID: 25fd617b-8e7f-4422-9e97-cc3f6b0d3876
+2024-12-04 10:06:29,942 - INFO - problem_instance short name: h2_c_o_0
+2024-12-04 10:06:29,942 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,942 - INFO - task UUID: d58cb72b-e144-4164-aec0-309aaef6394c...
+2024-12-04 10:06:29,943 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,943 - INFO - number of orbitals:  38
+2024-12-04 10:06:29,943 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,943 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,943 - INFO - moving on ...
+2024-12-04 10:06:29,943 - INFO - task UUID: ed09e1bf-40f3-4bf0-b9c7-7bb1990c5cae...
+2024-12-04 10:06:29,944 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,944 - INFO - number of orbitals:  88
+2024-12-04 10:06:29,944 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,945 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,945 - INFO - moving on ...
+2024-12-04 10:06:29,945 - INFO - parsing ../problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json
+2024-12-04 10:06:29,945 - INFO - problem_instance UUID: 19cada59-64cc-466c-8809-782a4f574dcc
+2024-12-04 10:06:29,945 - INFO - problem_instance short name: be_0
+2024-12-04 10:06:29,945 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,945 - INFO - task UUID: 3fb92ecd-bcbc-43dd-9f29-aa56ea646b75...
+2024-12-04 10:06:29,946 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,946 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,946 - INFO - number of supporting files: 2
+2024-12-04 10:06:29,946 - INFO - supporting data file UUID: cc2b3628-dc13-4a95-8765-37211a995068.
+2024-12-04 10:06:29,946 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz.
+2024-12-04 10:06:29,946 - INFO - assuming fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz is an FCIDUMP file.
+2024-12-04 10:06:29,957 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,957 - INFO - instance_data_object_uuid cc2b3628-dc13-4a95-8765-37211a995068 is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,957 - INFO - supporting data file UUID: 79b642b0-4c36-4be3-813f-815ff5d4b99b.
+2024-12-04 10:06:29,957 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk.
+2024-12-04 10:06:29,957 - INFO - assuming be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:29,957 - INFO - task UUID: afdc2f74-eb52-41ae-b72a-30e5a4c07013...
+2024-12-04 10:06:29,958 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,958 - INFO - number of orbitals:  55
+2024-12-04 10:06:29,958 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,958 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,959 - INFO - moving on ...
+2024-12-04 10:06:29,959 - INFO - task UUID: 543e2ed4-a12d-495b-a246-1e4d905ad4a3...
+2024-12-04 10:06:29,960 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,960 - INFO - number of orbitals:  30
+2024-12-04 10:06:29,960 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,960 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,960 - INFO - moving on ...
+2024-12-04 10:06:29,960 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
+2024-12-04 10:06:29,960 - INFO - problem_instance UUID: 00043d56-ed63-4266-907c-99c95c51b9db
+2024-12-04 10:06:29,960 - INFO - problem_instance short name: planted_solution_0002
+2024-12-04 10:06:29,960 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,960 - INFO - task UUID: 0deae366-42de-4081-914d-db85c6b47168...
+2024-12-04 10:06:29,961 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,961 - INFO - number of orbitals:  69
+2024-12-04 10:06:29,961 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,961 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,961 - INFO - moving on ...
+2024-12-04 10:06:29,961 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
+2024-12-04 10:06:29,961 - INFO - problem_instance UUID: 766ba2da-e72a-4e03-a739-f97269026fc4
+2024-12-04 10:06:29,961 - INFO - problem_instance short name: planted_solution_0011
+2024-12-04 10:06:29,961 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,961 - INFO - task UUID: 0021e256-8e13-42db-839d-e9155e8af82c...
+2024-12-04 10:06:29,962 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,963 - INFO - number of orbitals:  31
+2024-12-04 10:06:29,963 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,963 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,963 - INFO - moving on ...
+2024-12-04 10:06:29,963 - INFO - parsing ../problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json
+2024-12-04 10:06:29,963 - INFO - problem_instance UUID: e2212cdf-adef-454a-b218-05041d723c55
+2024-12-04 10:06:29,963 - INFO - problem_instance short name: MnO_0
+2024-12-04 10:06:29,963 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,963 - INFO - task UUID: f0ee8150-86e2-4f9e-ae35-95af38f3c69e...
+2024-12-04 10:06:29,964 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,964 - INFO - number of orbitals:  76
+2024-12-04 10:06:29,964 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,964 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,964 - INFO - moving on ...
+2024-12-04 10:06:29,964 - INFO - parsing ../problem_instances/problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json
+2024-12-04 10:06:29,964 - INFO - problem_instance UUID: 13c7144d-047e-4431-8d02-0b1d14c0526b
+2024-12-04 10:06:29,964 - INFO - problem_instance short name: si_h4_0
+2024-12-04 10:06:29,964 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,964 - INFO - task UUID: 2eaee11d-c1a0-4d2b-b29b-a38e658572f2...
+2024-12-04 10:06:29,965 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,966 - INFO - number of orbitals:  38
+2024-12-04 10:06:29,966 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,966 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,966 - INFO - moving on ...
+2024-12-04 10:06:29,966 - INFO - task UUID: 6ca72d49-425b-43f3-96e7-4067bacd0596...
+2024-12-04 10:06:29,967 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,967 - INFO - number of orbitals:  90
+2024-12-04 10:06:29,967 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,967 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,967 - INFO - moving on ...
+2024-12-04 10:06:29,967 - INFO - parsing ../problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-04 10:06:29,967 - INFO - problem_instance UUID: c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7
+2024-12-04 10:06:29,967 - INFO - problem_instance short name: Sc_1
+2024-12-04 10:06:29,967 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,967 - INFO - task UUID: ca6f7678-0952-4fe4-83fe-c4455a682132...
+2024-12-04 10:06:29,968 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,968 - INFO - number of orbitals:  54
+2024-12-04 10:06:29,968 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,968 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,968 - INFO - moving on ...
+2024-12-04 10:06:29,969 - INFO - task UUID: 10119019-eea2-45c9-a748-e206780c4235...
+2024-12-04 10:06:29,969 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,970 - INFO - number of orbitals:  135
+2024-12-04 10:06:29,970 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,970 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,970 - INFO - moving on ...
+2024-12-04 10:06:29,970 - INFO - task UUID: 78d5e5ba-0b2c-4cfe-92c5-f1c749150015...
+2024-12-04 10:06:29,971 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,971 - INFO - number of orbitals:  88
+2024-12-04 10:06:29,971 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,971 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,971 - INFO - moving on ...
+2024-12-04 10:06:29,971 - INFO - parsing ../problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
+2024-12-04 10:06:29,971 - INFO - problem_instance UUID: dc8bdc56-5ebd-4996-6b81-81b1a06d8c76
+2024-12-04 10:06:29,971 - INFO - problem_instance short name: blue_dimer
+2024-12-04 10:06:29,972 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-04 10:06:29,972 - INFO - task UUID: 9da97ef6-4bad-4c82-8576-9b8e539a7ba8...
+2024-12-04 10:06:29,972 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,972 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,972 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,973 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,973 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,973 - INFO - number of supporting files: 1
+2024-12-04 10:06:29,973 - INFO - supporting data file UUID: 46967cfc-d867-40e8-bef0-9655c46cef29.
+2024-12-04 10:06:29,973 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz.
+2024-12-04 10:06:29,973 - INFO - assuming fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz is an FCIDUMP file.
+2024-12-04 10:06:29,984 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,984 - INFO - instance_data_object_uuid 46967cfc-d867-40e8-bef0-9655c46cef29 is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,984 - INFO - task UUID: f20db1b1-86e3-4ddf-96ff-a6d37f331935...
+2024-12-04 10:06:29,984 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,984 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,984 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,985 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,986 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:29,986 - INFO - number of supporting files: 1
+2024-12-04 10:06:29,986 - INFO - supporting data file UUID: 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.
+2024-12-04 10:06:29,986 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz.
+2024-12-04 10:06:29,986 - INFO - assuming fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz is an FCIDUMP file.
+2024-12-04 10:06:29,996 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:29,997 - INFO - instance_data_object_uuid 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5 is already in the feature database.  Skipping it!
+2024-12-04 10:06:29,997 - INFO - task UUID: 742be33c-0982-4b06-b324-1d86242e28d9...
+2024-12-04 10:06:29,997 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,997 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,997 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:29,998 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:29,999 - INFO - number of orbitals:  34
+2024-12-04 10:06:29,999 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:29,999 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:29,999 - INFO - moving on ...
+2024-12-04 10:06:29,999 - INFO - task UUID: 3b49563d-948a-4ecb-84a0-d3c0c2c0d217...
+2024-12-04 10:06:29,999 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:29,999 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:29,999 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,000 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,001 - INFO - number of orbitals:  36
+2024-12-04 10:06:30,001 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,001 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,001 - INFO - moving on ...
+2024-12-04 10:06:30,001 - INFO - task UUID: 950da653-13ce-4cd7-95d8-5045ab03d4bc...
+2024-12-04 10:06:30,001 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,001 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,001 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,002 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,003 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,003 - INFO - number of supporting files: 1
+2024-12-04 10:06:30,003 - INFO - supporting data file UUID: a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.
+2024-12-04 10:06:30,003 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz.
+2024-12-04 10:06:30,003 - INFO - assuming fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz is an FCIDUMP file.
+2024-12-04 10:06:30,013 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,014 - INFO - instance_data_object_uuid a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,014 - INFO - task UUID: 13821f5c-78a6-485c-9006-a17a234cde9f...
+2024-12-04 10:06:30,014 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,014 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,014 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,015 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,016 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,016 - INFO - number of supporting files: 1
+2024-12-04 10:06:30,016 - INFO - supporting data file UUID: d9707874-28d5-48b6-824e-a2e6c8753437.
+2024-12-04 10:06:30,016 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz.
+2024-12-04 10:06:30,016 - INFO - assuming fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz is an FCIDUMP file.
+2024-12-04 10:06:30,026 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,027 - INFO - instance_data_object_uuid d9707874-28d5-48b6-824e-a2e6c8753437 is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,027 - INFO - task UUID: 765594e5-44ac-41a2-89a7-f2ac03536379...
+2024-12-04 10:06:30,027 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,027 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,027 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,028 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,029 - INFO - number of orbitals:  34
+2024-12-04 10:06:30,029 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,029 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,029 - INFO - moving on ...
+2024-12-04 10:06:30,029 - INFO - task UUID: 858b9683-fc6c-4ebe-8c33-27f0d848f24f...
+2024-12-04 10:06:30,029 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,029 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,029 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,030 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,031 - INFO - number of orbitals:  36
+2024-12-04 10:06:30,031 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,031 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,031 - INFO - moving on ...
+2024-12-04 10:06:30,031 - INFO - task UUID: 1a013e9f-7eab-4a1b-b486-1d9e2d99e754...
+2024-12-04 10:06:30,031 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,031 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,031 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,032 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,033 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,033 - INFO - number of supporting files: 1
+2024-12-04 10:06:30,033 - INFO - supporting data file UUID: 6bf3207c-664b-4ed3-8e74-82b42e277234.
+2024-12-04 10:06:30,033 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz.
+2024-12-04 10:06:30,033 - INFO - assuming fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz is an FCIDUMP file.
+2024-12-04 10:06:30,043 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,044 - INFO - instance_data_object_uuid 6bf3207c-664b-4ed3-8e74-82b42e277234 is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,044 - INFO - task UUID: 001a0d11-165a-49c5-a334-643023029f40...
+2024-12-04 10:06:30,044 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,044 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,044 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,045 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,046 - INFO - number of orbitals:  28
+2024-12-04 10:06:30,046 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,046 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,046 - INFO - moving on ...
+2024-12-04 10:06:30,046 - INFO - task UUID: 1c9508e3-b9fe-44f1-ae58-c6339ef43f47...
+2024-12-04 10:06:30,046 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,046 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,046 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,047 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,048 - INFO - number of orbitals:  34
+2024-12-04 10:06:30,048 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,048 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,048 - INFO - moving on ...
+2024-12-04 10:06:30,048 - INFO - task UUID: 6713517a-ab65-4381-aae1-0839dcd6c1a0...
+2024-12-04 10:06:30,048 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,048 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,048 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,049 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,050 - INFO - number of orbitals:  36
+2024-12-04 10:06:30,050 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,050 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,050 - INFO - moving on ...
+2024-12-04 10:06:30,050 - INFO - parsing ../problem_instances/problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json
+2024-12-04 10:06:30,050 - INFO - problem_instance UUID: 68f1a091-8652-4095-ba31-56f0e02e27d3
+2024-12-04 10:06:30,050 - INFO - problem_instance short name: si_o_0
+2024-12-04 10:06:30,050 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,050 - INFO - task UUID: 88a6b9fd-e159-4059-9ee5-ba718fd624dc...
+2024-12-04 10:06:30,051 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,052 - INFO - number of orbitals:  32
+2024-12-04 10:06:30,052 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,052 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,052 - INFO - moving on ...
+2024-12-04 10:06:30,052 - INFO - task UUID: cca08104-f5f6-407f-9c62-faadc8f29bec...
+2024-12-04 10:06:30,053 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,053 - INFO - number of orbitals:  114
+2024-12-04 10:06:30,053 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,053 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,053 - INFO - moving on ...
+2024-12-04 10:06:30,053 - INFO - task UUID: 8aa559b0-3aae-4850-a2d7-14e037ce26c0...
+2024-12-04 10:06:30,054 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,054 - INFO - number of orbitals:  64
+2024-12-04 10:06:30,054 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,054 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,054 - INFO - moving on ...
+2024-12-04 10:06:30,054 - INFO - parsing ../problem_instances/problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json
+2024-12-04 10:06:30,055 - INFO - problem_instance UUID: 9823b0dd-87b6-4793-9741-e8cbcf2b50c0
+2024-12-04 10:06:30,055 - INFO - problem_instance short name: Ti_1
+2024-12-04 10:06:30,055 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,055 - INFO - task UUID: 2cd76a23-0514-458a-b588-94e2d10564d3...
+2024-12-04 10:06:30,056 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,056 - INFO - number of orbitals:  54
+2024-12-04 10:06:30,056 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,056 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,056 - INFO - moving on ...
+2024-12-04 10:06:30,056 - INFO - task UUID: c7049602-5460-4277-8148-d9c66012f8f0...
+2024-12-04 10:06:30,057 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,057 - INFO - number of orbitals:  88
+2024-12-04 10:06:30,057 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,057 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,057 - INFO - moving on ...
+2024-12-04 10:06:30,057 - INFO - parsing ../problem_instances/problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
+2024-12-04 10:06:30,058 - INFO - problem_instance UUID: 90d4e4fc-1216-4846-b45f-198c0530e29b
+2024-12-04 10:06:30,058 - INFO - problem_instance short name: mo2_n2
+2024-12-04 10:06:30,058 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,058 - INFO - task UUID: e3a07092-d1e5-4867-a4d7-d0258f9df6db...
+2024-12-04 10:06:30,058 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,058 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,058 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,059 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,059 - INFO - number of orbitals:  69
+2024-12-04 10:06:30,060 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,060 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,060 - INFO - moving on ...
+2024-12-04 10:06:30,060 - INFO - task UUID: 138733f0-08f5-4077-b848-813c8ec53c79...
+2024-12-04 10:06:30,060 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,060 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,060 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,061 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,061 - INFO - number of orbitals:  70
+2024-12-04 10:06:30,061 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,061 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,061 - INFO - moving on ...
+2024-12-04 10:06:30,061 - INFO - task UUID: 79b74ad4-afa8-458f-87a3-a5ec339056c6...
+2024-12-04 10:06:30,062 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,062 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,062 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,063 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,063 - INFO - number of orbitals:  69
+2024-12-04 10:06:30,063 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,063 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,063 - INFO - moving on ...
+2024-12-04 10:06:30,063 - INFO - parsing ../problem_instances/problem_instance.ru_macho.b78a10f2-ce8a-43c0-69ec-4cf666d8e85c.json
+2024-12-04 10:06:30,064 - INFO - problem_instance UUID: b78a10f2-ce8a-43c0-69ec-4cf666d8e85c
+2024-12-04 10:06:30,064 - INFO - problem_instance short name: ru_macho
+2024-12-04 10:06:30,064 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,064 - INFO - task UUID: 4357d5bb-ed2b-466a-947b-e868afb81d3d...
+2024-12-04 10:06:30,064 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,064 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,064 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,065 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,065 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,066 - INFO - number of supporting files: 1
+2024-12-04 10:06:30,066 - INFO - supporting data file UUID: 1dc29784-ab7f-45a1-9821-31fea4363d74.
+2024-12-04 10:06:30,066 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz.
+2024-12-04 10:06:30,066 - INFO - assuming fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz is an FCIDUMP file.
+2024-12-04 10:06:30,076 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,076 - INFO - instance_data_object_uuid 1dc29784-ab7f-45a1-9821-31fea4363d74 is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,077 - INFO - task UUID: b164af91-a758-445c-8e78-610ffd2ad795...
+2024-12-04 10:06:30,077 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,077 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,077 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,078 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,079 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,079 - INFO - number of supporting files: 1
+2024-12-04 10:06:30,079 - INFO - supporting data file UUID: 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.
+2024-12-04 10:06:30,079 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz.
+2024-12-04 10:06:30,079 - INFO - assuming fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz is an FCIDUMP file.
+2024-12-04 10:06:30,089 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,090 - INFO - instance_data_object_uuid 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,090 - INFO - task UUID: 28bd4997-c04c-4914-9984-0101713041fe...
+2024-12-04 10:06:30,090 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,090 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,090 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,091 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,092 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,092 - INFO - number of supporting files: 1
+2024-12-04 10:06:30,092 - INFO - supporting data file UUID: 587f69a8-4295-4d6d-811e-0eacfbc5f6dd.
+2024-12-04 10:06:30,092 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz.
+2024-12-04 10:06:30,092 - INFO - assuming fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz is an FCIDUMP file.
+2024-12-04 10:06:30,103 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,103 - INFO - instance_data_object_uuid 587f69a8-4295-4d6d-811e-0eacfbc5f6dd is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,103 - INFO - task UUID: dcf2b441-b297-4a89-ae18-5778ec2d674d...
+2024-12-04 10:06:30,103 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,103 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,103 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,105 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,105 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,105 - INFO - number of supporting files: 1
+2024-12-04 10:06:30,105 - INFO - supporting data file UUID: 46aea10c-d57f-4133-9837-3c57d474d9a2.
+2024-12-04 10:06:30,105 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz.
+2024-12-04 10:06:30,105 - INFO - assuming fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz is an FCIDUMP file.
+2024-12-04 10:06:30,115 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,116 - INFO - instance_data_object_uuid 46aea10c-d57f-4133-9837-3c57d474d9a2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,116 - INFO - task UUID: 6346b7fe-a4a5-4b10-a79b-706d4339923e...
+2024-12-04 10:06:30,116 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,116 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,116 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,117 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,118 - INFO - number of orbitals:  33
+2024-12-04 10:06:30,118 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,118 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,118 - INFO - moving on ...
+2024-12-04 10:06:30,118 - INFO - task UUID: 68db6781-dd54-43c4-b667-7b754c4d5cdb...
+2024-12-04 10:06:30,118 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,118 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,118 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,119 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,120 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,120 - INFO - number of supporting files: 1
+2024-12-04 10:06:30,120 - INFO - supporting data file UUID: 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.
+2024-12-04 10:06:30,120 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz.
+2024-12-04 10:06:30,120 - INFO - assuming fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz is an FCIDUMP file.
+2024-12-04 10:06:30,130 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,130 - INFO - instance_data_object_uuid 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7 is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,130 - INFO - task UUID: d3ecd428-ee03-4d8b-aa14-af4d935781ed...
+2024-12-04 10:06:30,130 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,130 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,130 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,132 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,132 - INFO - number of orbitals:  45
+2024-12-04 10:06:30,132 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,132 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,132 - INFO - moving on ...
+2024-12-04 10:06:30,132 - INFO - task UUID: 89253c8f-0f01-4046-a138-1bada22f0a6a...
+2024-12-04 10:06:30,132 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,133 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,133 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,134 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,134 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,134 - INFO - number of supporting files: 1
+2024-12-04 10:06:30,134 - INFO - supporting data file UUID: d7bea809-6e34-49f8-8daf-8d728dd18268.
+2024-12-04 10:06:30,134 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz.
+2024-12-04 10:06:30,134 - INFO - assuming fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz is an FCIDUMP file.
+2024-12-04 10:06:30,145 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,145 - INFO - instance_data_object_uuid d7bea809-6e34-49f8-8daf-8d728dd18268 is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,145 - INFO - task UUID: 842d2152-2f91-4dce-b088-7ed26afb2381...
+2024-12-04 10:06:30,145 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,145 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,145 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,146 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,147 - INFO - number of orbitals:  42
+2024-12-04 10:06:30,147 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,147 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,147 - INFO - moving on ...
+2024-12-04 10:06:30,147 - INFO - parsing ../problem_instances/problem_instance.cr_dimer.8ed1a800-a4c6-4bff-a6de-cb220554c42f.json
+2024-12-04 10:06:30,147 - INFO - problem_instance UUID: 8ed1a800-a4c6-4bff-a6de-cb220554c42f
+2024-12-04 10:06:30,147 - INFO - problem_instance short name: cr_dimer
+2024-12-04 10:06:30,147 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,147 - INFO - task UUID: 9030e9c9-0323-413c-a98e-aba16b180ba7...
+2024-12-04 10:06:30,147 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,148 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,148 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,149 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,149 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,149 - INFO - number of supporting files: 1
+2024-12-04 10:06:30,149 - INFO - supporting data file UUID: 3092dd74-660d-4c7a-9d43-16d1436e084b.
+2024-12-04 10:06:30,149 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz.
+2024-12-04 10:06:30,149 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz is an FCIDUMP file.
+2024-12-04 10:06:30,160 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,160 - INFO - instance_data_object_uuid 3092dd74-660d-4c7a-9d43-16d1436e084b is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,160 - INFO - task UUID: c7c653b0-4440-4a36-a66b-8b81a9a351c7...
+2024-12-04 10:06:30,160 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,160 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,160 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,162 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,162 - INFO - number of orbitals:  26
+2024-12-04 10:06:30,162 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,162 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,162 - INFO - moving on ...
+2024-12-04 10:06:30,163 - INFO - task UUID: 82f35801-6276-4090-a9aa-b821d94708d4...
+2024-12-04 10:06:30,163 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,163 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,163 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,164 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,164 - INFO - number of orbitals:  68
+2024-12-04 10:06:30,164 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,164 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,164 - INFO - moving on ...
+2024-12-04 10:06:30,164 - INFO - task UUID: 362386c9-f0c2-483e-a64d-52208ab9bbc1...
+2024-12-04 10:06:30,165 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,165 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,165 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,166 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,166 - INFO - number of orbitals:  76
+2024-12-04 10:06:30,166 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,166 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,166 - INFO - moving on ...
+2024-12-04 10:06:30,166 - INFO - task UUID: 61ad4cfe-b057-4dd8-bd06-ed56347745c1...
+2024-12-04 10:06:30,166 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,166 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,167 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,168 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,168 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,168 - INFO - number of supporting files: 1
+2024-12-04 10:06:30,168 - INFO - supporting data file UUID: cdf017c4-7c30-4274-9567-f5e55a6ba857.
+2024-12-04 10:06:30,168 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz.
+2024-12-04 10:06:30,168 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz is an FCIDUMP file.
+2024-12-04 10:06:30,179 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,179 - INFO - instance_data_object_uuid cdf017c4-7c30-4274-9567-f5e55a6ba857 is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,179 - INFO - task UUID: fc25a232-d249-4e1c-a9ec-360cab33f779...
+2024-12-04 10:06:30,179 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,179 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,179 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,180 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,181 - INFO - number of orbitals:  26
+2024-12-04 10:06:30,181 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,181 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,181 - INFO - moving on ...
+2024-12-04 10:06:30,181 - INFO - task UUID: b99ec02f-b46a-43fe-8a87-1b3286e072d8...
+2024-12-04 10:06:30,181 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,181 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,181 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,183 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,183 - INFO - number of orbitals:  68
+2024-12-04 10:06:30,183 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,183 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,183 - INFO - moving on ...
+2024-12-04 10:06:30,183 - INFO - task UUID: 8874bf11-f594-41df-b8a0-d2a7441904a1...
+2024-12-04 10:06:30,183 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,183 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,183 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,184 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,185 - INFO - number of orbitals:  76
+2024-12-04 10:06:30,185 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,185 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,185 - INFO - moving on ...
+2024-12-04 10:06:30,185 - INFO - task UUID: 202e6184-1e7d-4c02-a82a-f588b6abf809...
+2024-12-04 10:06:30,185 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,185 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,185 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,186 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,187 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,187 - INFO - number of supporting files: 1
+2024-12-04 10:06:30,187 - INFO - supporting data file UUID: 67acc90d-1a9e-49a7-98a1-8ca643dca272.
+2024-12-04 10:06:30,187 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz.
+2024-12-04 10:06:30,187 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz is an FCIDUMP file.
+2024-12-04 10:06:30,198 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,198 - INFO - instance_data_object_uuid 67acc90d-1a9e-49a7-98a1-8ca643dca272 is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,198 - INFO - task UUID: 7c8f0a36-cda5-4b33-bb46-4e58a15b37a1...
+2024-12-04 10:06:30,198 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,198 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,198 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,200 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,200 - INFO - number of orbitals:  26
+2024-12-04 10:06:30,200 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,200 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,200 - INFO - moving on ...
+2024-12-04 10:06:30,200 - INFO - task UUID: cbab5937-5e2f-4f3f-819e-ede8b66d7238...
+2024-12-04 10:06:30,200 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,200 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,200 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,202 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,202 - INFO - number of orbitals:  68
+2024-12-04 10:06:30,202 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,202 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,202 - INFO - moving on ...
+2024-12-04 10:06:30,202 - INFO - task UUID: c28e09e1-5983-42f7-9ecb-b271438ebcc8...
+2024-12-04 10:06:30,202 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,202 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,202 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,204 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,204 - INFO - number of orbitals:  76
+2024-12-04 10:06:30,204 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,204 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,204 - INFO - moving on ...
+2024-12-04 10:06:30,204 - INFO - parsing ../problem_instances/problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json
+2024-12-04 10:06:30,204 - INFO - problem_instance UUID: 18e1973e-d6cf-48d6-9ca4-c1af21ff7c98
+2024-12-04 10:06:30,204 - INFO - problem_instance short name: V_1
+2024-12-04 10:06:30,204 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,204 - INFO - task UUID: 6d0f8edd-507f-43d5-9960-9ad49532ee42...
+2024-12-04 10:06:30,205 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,206 - INFO - number of orbitals:  54
+2024-12-04 10:06:30,206 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,206 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,206 - INFO - moving on ...
+2024-12-04 10:06:30,206 - INFO - task UUID: 106deaf8-422f-4e06-bf25-6191abd6eecf...
+2024-12-04 10:06:30,207 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,207 - INFO - number of orbitals:  88
+2024-12-04 10:06:30,207 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,207 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,207 - INFO - moving on ...
+2024-12-04 10:06:30,207 - INFO - parsing ../problem_instances/problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json
+2024-12-04 10:06:30,207 - INFO - problem_instance UUID: f90280cc-c860-4ff1-a9ec-4841cec989f7
+2024-12-04 10:06:30,207 - INFO - problem_instance short name: c_s_0
+2024-12-04 10:06:30,207 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,207 - INFO - task UUID: 886855d3-f1a7-4004-a736-417360e81d0a...
+2024-12-04 10:06:30,208 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,208 - INFO - number of orbitals:  32
+2024-12-04 10:06:30,208 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,208 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,208 - INFO - moving on ...
+2024-12-04 10:06:30,209 - INFO - task UUID: 57830810-1133-4c19-9a19-30183dd86a9f...
+2024-12-04 10:06:30,209 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,210 - INFO - number of orbitals:  64
+2024-12-04 10:06:30,210 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,210 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,210 - INFO - moving on ...
+2024-12-04 10:06:30,210 - INFO - parsing ../problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json
+2024-12-04 10:06:30,210 - INFO - problem_instance UUID: 674b572a-3d6d-4418-8cc2-4755d90367ee
+2024-12-04 10:06:30,210 - INFO - problem_instance short name: h3_c_s_h_0
+2024-12-04 10:06:30,210 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,210 - INFO - task UUID: ff159145-fd97-486b-bf16-fc766b362ea3...
+2024-12-04 10:06:30,211 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,211 - INFO - number of orbitals:  52
+2024-12-04 10:06:30,211 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,211 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,211 - INFO - moving on ...
+2024-12-04 10:06:30,211 - INFO - parsing ../problem_instances/problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json
+2024-12-04 10:06:30,211 - INFO - problem_instance UUID: 67f72316-2262-44fb-8c0a-e159e1cd0cf0
+2024-12-04 10:06:30,211 - INFO - problem_instance short name: Sc_0
+2024-12-04 10:06:30,211 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,211 - INFO - task UUID: fb87d637-aaab-4e8f-8898-4ecca8bd0fe0...
+2024-12-04 10:06:30,212 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,213 - INFO - number of orbitals:  54
+2024-12-04 10:06:30,213 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,213 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,213 - INFO - moving on ...
+2024-12-04 10:06:30,213 - INFO - task UUID: 96c6a0d7-8a1e-4189-a934-833b80ade346...
+2024-12-04 10:06:30,214 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,214 - INFO - number of orbitals:  135
+2024-12-04 10:06:30,214 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,214 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,214 - INFO - moving on ...
+2024-12-04 10:06:30,214 - INFO - task UUID: dc1da839-0ccc-434c-bf9c-a3874ffc3b1c...
+2024-12-04 10:06:30,215 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,215 - INFO - number of orbitals:  88
+2024-12-04 10:06:30,215 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,215 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,215 - INFO - moving on ...
+2024-12-04 10:06:30,215 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
+2024-12-04 10:06:30,215 - INFO - problem_instance UUID: 8db449b1-265b-4a66-b965-a2b4833a88d1
+2024-12-04 10:06:30,215 - INFO - problem_instance short name: planted_solution_0009
+2024-12-04 10:06:30,215 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,215 - INFO - task UUID: 8f373cb0-952d-48c6-a871-8a10e52e7c19...
+2024-12-04 10:06:30,216 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,217 - INFO - number of orbitals:  69
+2024-12-04 10:06:30,217 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,217 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,217 - INFO - moving on ...
+2024-12-04 10:06:30,217 - INFO - parsing ../problem_instances/problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json
+2024-12-04 10:06:30,217 - INFO - problem_instance UUID: d712afaf-6ec4-42d9-b5fd-1edee3ec1046
+2024-12-04 10:06:30,217 - INFO - problem_instance short name: O_1
+2024-12-04 10:06:30,217 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,217 - INFO - task UUID: 752966e5-7de7-4506-82ae-6b22cd54b1c1...
+2024-12-04 10:06:30,218 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,218 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,218 - INFO - number of supporting files: 2
+2024-12-04 10:06:30,218 - INFO - supporting data file UUID: 0767fb16-25bd-4f1c-b134-6b536191b36e.
+2024-12-04 10:06:30,218 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz.
+2024-12-04 10:06:30,218 - INFO - assuming fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz is an FCIDUMP file.
+2024-12-04 10:06:30,229 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,229 - INFO - instance_data_object_uuid 0767fb16-25bd-4f1c-b134-6b536191b36e is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,229 - INFO - supporting data file UUID: db942588-339b-4fb6-a293-f853ebb812d7.
+2024-12-04 10:06:30,229 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk.
+2024-12-04 10:06:30,229 - INFO - assuming O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:30,229 - INFO - task UUID: 64122cc6-e1bb-4c11-8d00-2189d27194f1...
+2024-12-04 10:06:30,231 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,231 - INFO - number of orbitals:  79
+2024-12-04 10:06:30,231 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,231 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,231 - INFO - moving on ...
+2024-12-04 10:06:30,231 - INFO - task UUID: f9bdbb3b-91b6-43f3-93ca-bef1e10d3835...
+2024-12-04 10:06:30,232 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,232 - INFO - number of orbitals:  45
+2024-12-04 10:06:30,232 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,232 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,232 - INFO - moving on ...
+2024-12-04 10:06:30,232 - INFO - parsing ../problem_instances/problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json
+2024-12-04 10:06:30,233 - INFO - problem_instance UUID: 5524b5e5-adba-4322-9808-69e75e4335b2
+2024-12-04 10:06:30,233 - INFO - problem_instance short name: h3_c_o_h_0
+2024-12-04 10:06:30,233 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,233 - INFO - task UUID: fc3586af-0290-4a4a-81e1-422a1d331a09...
+2024-12-04 10:06:30,234 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,234 - INFO - number of orbitals:  48
+2024-12-04 10:06:30,234 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,234 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,234 - INFO - moving on ...
+2024-12-04 10:06:30,234 - INFO - task UUID: 7ecc9a42-2b18-4179-81ec-583598fa579b...
+2024-12-04 10:06:30,235 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,235 - INFO - number of orbitals:  116
+2024-12-04 10:06:30,235 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,235 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,235 - INFO - moving on ...
+2024-12-04 10:06:30,236 - INFO - parsing ../problem_instances/problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json
+2024-12-04 10:06:30,236 - INFO - problem_instance UUID: cc7044d7-28e0-4fe2-bd6b-c9c758da4776
+2024-12-04 10:06:30,236 - INFO - problem_instance short name: h2_o2_0
+2024-12-04 10:06:30,236 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,236 - INFO - task UUID: 85743547-31ba-48ff-b854-220e4b9b620f...
+2024-12-04 10:06:30,237 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,237 - INFO - number of orbitals:  38
+2024-12-04 10:06:30,237 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,237 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,237 - INFO - moving on ...
+2024-12-04 10:06:30,238 - INFO - task UUID: ae328238-7f54-43e2-bf9a-01c60563e578...
+2024-12-04 10:06:30,239 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,239 - INFO - number of orbitals:  88
+2024-12-04 10:06:30,239 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,239 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,239 - INFO - moving on ...
+2024-12-04 10:06:30,239 - INFO - parsing ../problem_instances/problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json
+2024-12-04 10:06:30,239 - INFO - problem_instance UUID: 6d355019-13aa-41fc-a530-31d5f968ba22
+2024-12-04 10:06:30,239 - INFO - problem_instance short name: li_h_0
+2024-12-04 10:06:30,239 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,239 - INFO - task UUID: 92917287-d937-410c-bb70-c1f34224fab7...
+2024-12-04 10:06:30,240 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,240 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,240 - INFO - number of supporting files: 2
+2024-12-04 10:06:30,240 - INFO - supporting data file UUID: 9c6f0876-5690-4391-a98c-0347d111257e.
+2024-12-04 10:06:30,240 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz.
+2024-12-04 10:06:30,240 - INFO - assuming fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz is an FCIDUMP file.
+2024-12-04 10:06:30,251 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,251 - INFO - instance_data_object_uuid 9c6f0876-5690-4391-a98c-0347d111257e is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,251 - INFO - supporting data file UUID: 0be93350-ebd5-4fd0-bbbe-029a7cc7681b.
+2024-12-04 10:06:30,251 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk.
+2024-12-04 10:06:30,251 - INFO - assuming li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:30,251 - INFO - task UUID: 13b4bdcc-1cef-419a-92b1-156febff71d4...
+2024-12-04 10:06:30,252 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,253 - INFO - number of orbitals:  85
+2024-12-04 10:06:30,253 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,253 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,253 - INFO - moving on ...
+2024-12-04 10:06:30,253 - INFO - task UUID: d15db194-aa2d-4de9-8f86-fcffeb82f38b...
+2024-12-04 10:06:30,254 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,254 - INFO - number of orbitals:  44
+2024-12-04 10:06:30,254 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,254 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,254 - INFO - moving on ...
+2024-12-04 10:06:30,254 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
+2024-12-04 10:06:30,254 - INFO - problem_instance UUID: 3aaf0bb4-b412-4746-922a-c380b4024d00
+2024-12-04 10:06:30,255 - INFO - problem_instance short name: planted_solution_0007
+2024-12-04 10:06:30,255 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,255 - INFO - task UUID: d3c058ec-9b13-4a9a-aba0-d3f19091c47b...
+2024-12-04 10:06:30,256 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,256 - INFO - number of orbitals:  31
+2024-12-04 10:06:30,256 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,256 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,256 - INFO - moving on ...
+2024-12-04 10:06:30,256 - INFO - parsing ../problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-04 10:06:30,256 - INFO - problem_instance UUID: 0e393c20-3915-42b9-a8aa-29bf53548269
+2024-12-04 10:06:30,256 - INFO - problem_instance short name: cl2_0
+2024-12-04 10:06:30,256 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,256 - INFO - task UUID: c01649e2-8c5c-4827-a037-1ede2159e558...
+2024-12-04 10:06:30,257 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,258 - INFO - number of orbitals:  36
+2024-12-04 10:06:30,258 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,258 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,258 - INFO - moving on ...
+2024-12-04 10:06:30,258 - INFO - task UUID: 214bb702-d7bc-4141-8cf3-f6979ba0f67a...
+2024-12-04 10:06:30,259 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,259 - INFO - number of orbitals:  118
+2024-12-04 10:06:30,259 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,259 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,259 - INFO - moving on ...
+2024-12-04 10:06:30,259 - INFO - task UUID: 35e4c771-0f4f-4413-b42f-132f1e606cb0...
+2024-12-04 10:06:30,260 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,260 - INFO - number of orbitals:  68
+2024-12-04 10:06:30,260 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,260 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,260 - INFO - moving on ...
+2024-12-04 10:06:30,260 - INFO - parsing ../problem_instances/problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json
+2024-12-04 10:06:30,260 - INFO - problem_instance UUID: 0ca102a7-dad4-4d42-8c73-9acfa45378d7
+2024-12-04 10:06:30,261 - INFO - problem_instance short name: c2_h2_0
+2024-12-04 10:06:30,261 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,261 - INFO - task UUID: 2761e36e-f001-42af-8086-f507b5643ec8...
+2024-12-04 10:06:30,262 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,262 - INFO - number of orbitals:  38
+2024-12-04 10:06:30,262 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,262 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,262 - INFO - moving on ...
+2024-12-04 10:06:30,262 - INFO - task UUID: b1352b0c-aa96-4f58-a0e2-356d3c43c8a1...
+2024-12-04 10:06:30,263 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,263 - INFO - number of orbitals:  88
+2024-12-04 10:06:30,263 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,263 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,263 - INFO - moving on ...
+2024-12-04 10:06:30,263 - INFO - parsing ../problem_instances/problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json
+2024-12-04 10:06:30,263 - INFO - problem_instance UUID: 208f2e50-2b56-4e72-815a-cba5cec1264c
+2024-12-04 10:06:30,263 - INFO - problem_instance short name: h2_s_0
+2024-12-04 10:06:30,263 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,263 - INFO - task UUID: f2f09d9f-8328-4d4a-ba91-089f9e56bf0d...
+2024-12-04 10:06:30,264 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,265 - INFO - number of orbitals:  28
+2024-12-04 10:06:30,265 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,265 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,265 - INFO - moving on ...
+2024-12-04 10:06:30,265 - INFO - task UUID: 3d5186f9-82b3-4de0-9bc1-242d7bdb678a...
+2024-12-04 10:06:30,266 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,266 - INFO - number of orbitals:  119
+2024-12-04 10:06:30,266 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,266 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,266 - INFO - moving on ...
+2024-12-04 10:06:30,266 - INFO - task UUID: ec0baf59-05f5-49df-b5e5-8f887d822a10...
+2024-12-04 10:06:30,267 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,267 - INFO - number of orbitals:  62
+2024-12-04 10:06:30,267 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,267 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,267 - INFO - moving on ...
+2024-12-04 10:06:30,267 - INFO - parsing ../problem_instances/problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json
+2024-12-04 10:06:30,267 - INFO - problem_instance UUID: e48e7467-1fcd-478b-a599-f4ce881c57b9
+2024-12-04 10:06:30,267 - INFO - problem_instance short name: li_f_0
+2024-12-04 10:06:30,267 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,268 - INFO - task UUID: 80043b93-039c-4d5a-abcb-84b8f25f7abb...
+2024-12-04 10:06:30,268 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,269 - INFO - number of orbitals:  28
+2024-12-04 10:06:30,269 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,269 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,269 - INFO - moving on ...
+2024-12-04 10:06:30,269 - INFO - task UUID: 0485949f-722c-49ee-a748-eec54801f021...
+2024-12-04 10:06:30,270 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,270 - INFO - number of orbitals:  110
+2024-12-04 10:06:30,270 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,270 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,270 - INFO - moving on ...
+2024-12-04 10:06:30,270 - INFO - task UUID: b80345ff-5df9-4fb3-86ab-0a25188b296d...
+2024-12-04 10:06:30,271 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,271 - INFO - number of orbitals:  60
+2024-12-04 10:06:30,271 - INFO - too many orbitals!  we are only considering max_num_orbitals 25.
+2024-12-04 10:06:30,271 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,271 - INFO - moving on ...
+2024-12-04 10:06:30,271 - INFO - parsing ../problem_instances/problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json
+2024-12-04 10:06:30,271 - INFO - problem_instance UUID: bcc86483-2a7e-4271-b6fc-238ef5e682f6
+2024-12-04 10:06:30,272 - INFO - problem_instance short name: VO_0
+2024-12-04 10:06:30,272 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,272 - INFO - task UUID: 63c089b2-1940-4301-89d6-93ecc98c07f1...
+2024-12-04 10:06:30,273 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,273 - INFO - number of orbitals:  76
+2024-12-04 10:06:30,273 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,273 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,273 - INFO - moving on ...
+2024-12-04 10:06:30,273 - INFO - parsing ../problem_instances/problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json
+2024-12-04 10:06:30,273 - INFO - problem_instance UUID: 3301a356-21a9-472b-8021-f02f4d2c9eec
+2024-12-04 10:06:30,273 - INFO - problem_instance short name: li2_0
+2024-12-04 10:06:30,273 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,273 - INFO - task UUID: e7d3b8bd-ff6c-44f6-8a9e-b9b75396cee0...
+2024-12-04 10:06:30,274 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,274 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,274 - INFO - number of supporting files: 2
+2024-12-04 10:06:30,274 - INFO - supporting data file UUID: 243670ee-2d2e-4d90-abc1-16938a04a80b.
+2024-12-04 10:06:30,274 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz.
+2024-12-04 10:06:30,274 - INFO - assuming fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz is an FCIDUMP file.
+2024-12-04 10:06:30,284 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,284 - INFO - instance_data_object_uuid 243670ee-2d2e-4d90-abc1-16938a04a80b is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,285 - INFO - supporting data file UUID: 948cb44e-e229-4be7-ba48-8ee73e042a6a.
+2024-12-04 10:06:30,285 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk.
+2024-12-04 10:06:30,285 - INFO - assuming li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:30,285 - INFO - task UUID: aaa24a30-ade6-44a6-b6aa-51bf54c31eef...
+2024-12-04 10:06:30,286 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,286 - INFO - number of orbitals:  110
+2024-12-04 10:06:30,286 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,286 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,286 - INFO - moving on ...
+2024-12-04 10:06:30,286 - INFO - task UUID: 410cd417-988a-4f7f-99ad-93dda7eacdcb...
+2024-12-04 10:06:30,287 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,287 - INFO - number of orbitals:  60
+2024-12-04 10:06:30,287 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,287 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,287 - INFO - moving on ...
+2024-12-04 10:06:30,287 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
+2024-12-04 10:06:30,288 - INFO - problem_instance UUID: 00043d56-ed63-4266-907c-99c95c51b9db
+2024-12-04 10:06:30,288 - INFO - problem_instance short name: planted_solution_0002
+2024-12-04 10:06:30,288 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,288 - INFO - task UUID: 0deae366-42de-4081-914d-db85c6b47168...
+2024-12-04 10:06:30,289 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,289 - INFO - number of orbitals:  69
+2024-12-04 10:06:30,289 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,289 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,289 - INFO - moving on ...
+2024-12-04 10:06:30,289 - INFO - parsing ../problem_instances/problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
+2024-12-04 10:06:30,289 - INFO - problem_instance UUID: 664ec8e4-09d5-41cc-6266-ddb26219366f
+2024-12-04 10:06:30,289 - INFO - problem_instance short name: mo_n2
+2024-12-04 10:06:30,289 - INFO - contains 4 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,289 - INFO - task UUID: 00ba4917-d66a-4335-819f-43390dfc9929...
+2024-12-04 10:06:30,289 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,289 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,290 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,290 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,291 - INFO - number of orbitals:  31
+2024-12-04 10:06:30,291 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,291 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,291 - INFO - moving on ...
+2024-12-04 10:06:30,291 - INFO - task UUID: b9cc699a-80f8-4280-9731-23dee4d5a6a5...
+2024-12-04 10:06:30,291 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,291 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,291 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,292 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,293 - INFO - number of orbitals:  46
+2024-12-04 10:06:30,293 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,293 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,293 - INFO - moving on ...
+2024-12-04 10:06:30,293 - INFO - task UUID: dfd78a05-437d-4667-88d7-7e2a3384b816...
+2024-12-04 10:06:30,293 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,293 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,293 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,294 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,295 - INFO - number of orbitals:  46
+2024-12-04 10:06:30,295 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,295 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,295 - INFO - moving on ...
+2024-12-04 10:06:30,295 - INFO - task UUID: 35c1aee4-4ef3-4e18-bc2a-377cf45e8fa1...
+2024-12-04 10:06:30,295 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,295 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,295 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,296 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,297 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,297 - INFO - number of supporting files: 1
+2024-12-04 10:06:30,297 - INFO - supporting data file UUID: 77c12db8-c32e-4f88-8552-9762a0fff763.
+2024-12-04 10:06:30,297 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz.
+2024-12-04 10:06:30,297 - INFO - assuming fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz is an FCIDUMP file.
+2024-12-04 10:06:30,307 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,307 - INFO - instance_data_object_uuid 77c12db8-c32e-4f88-8552-9762a0fff763 is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,308 - INFO - parsing ../problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-04 10:06:30,308 - INFO - problem_instance UUID: c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7
+2024-12-04 10:06:30,308 - INFO - problem_instance short name: Sc_1
+2024-12-04 10:06:30,308 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,308 - INFO - task UUID: ca6f7678-0952-4fe4-83fe-c4455a682132...
+2024-12-04 10:06:30,309 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,309 - INFO - number of orbitals:  54
+2024-12-04 10:06:30,309 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,309 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,309 - INFO - moving on ...
+2024-12-04 10:06:30,309 - INFO - task UUID: 10119019-eea2-45c9-a748-e206780c4235...
+2024-12-04 10:06:30,310 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,310 - INFO - number of orbitals:  135
+2024-12-04 10:06:30,311 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,311 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,311 - INFO - moving on ...
+2024-12-04 10:06:30,311 - INFO - task UUID: 78d5e5ba-0b2c-4cfe-92c5-f1c749150015...
+2024-12-04 10:06:30,312 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,312 - INFO - number of orbitals:  88
+2024-12-04 10:06:30,312 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,312 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,312 - INFO - moving on ...
+2024-12-04 10:06:30,312 - INFO - parsing ../problem_instances/problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
+2024-12-04 10:06:30,312 - INFO - problem_instance UUID: 90d4e4fc-1216-4846-b45f-198c0530e29b
+2024-12-04 10:06:30,312 - INFO - problem_instance short name: mo2_n2
+2024-12-04 10:06:30,312 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,312 - INFO - task UUID: e3a07092-d1e5-4867-a4d7-d0258f9df6db...
+2024-12-04 10:06:30,312 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,312 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,312 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,313 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,314 - INFO - number of orbitals:  69
+2024-12-04 10:06:30,314 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,314 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,314 - INFO - moving on ...
+2024-12-04 10:06:30,314 - INFO - task UUID: 138733f0-08f5-4077-b848-813c8ec53c79...
+2024-12-04 10:06:30,314 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,314 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,314 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,315 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,316 - INFO - number of orbitals:  70
+2024-12-04 10:06:30,316 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,316 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,316 - INFO - moving on ...
+2024-12-04 10:06:30,316 - INFO - task UUID: 79b74ad4-afa8-458f-87a3-a5ec339056c6...
+2024-12-04 10:06:30,316 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,316 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,316 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,317 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,318 - INFO - number of orbitals:  69
+2024-12-04 10:06:30,318 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,318 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,318 - INFO - moving on ...
+2024-12-04 10:06:30,318 - INFO - parsing ../problem_instances/problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json
+2024-12-04 10:06:30,318 - INFO - problem_instance UUID: e48e7467-1fcd-478b-a599-f4ce881c57b9
+2024-12-04 10:06:30,318 - INFO - problem_instance short name: li_f_0
+2024-12-04 10:06:30,318 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,318 - INFO - task UUID: 80043b93-039c-4d5a-abcb-84b8f25f7abb...
+2024-12-04 10:06:30,319 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,319 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,319 - INFO - number of supporting files: 2
+2024-12-04 10:06:30,319 - INFO - supporting data file UUID: 19cf5a4d-e90f-4ab1-a062-b20089724a63.
+2024-12-04 10:06:30,319 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz.
+2024-12-04 10:06:30,319 - INFO - assuming fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz is an FCIDUMP file.
+2024-12-04 10:06:30,329 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,330 - INFO - instance_data_object_uuid 19cf5a4d-e90f-4ab1-a062-b20089724a63 is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,330 - INFO - supporting data file UUID: e04452b6-2617-4dd7-a493-1d3e5e02639a.
+2024-12-04 10:06:30,330 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk.
+2024-12-04 10:06:30,330 - INFO - assuming li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:30,330 - INFO - task UUID: 0485949f-722c-49ee-a748-eec54801f021...
+2024-12-04 10:06:30,331 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,331 - INFO - number of orbitals:  110
+2024-12-04 10:06:30,331 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,331 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,331 - INFO - moving on ...
+2024-12-04 10:06:30,331 - INFO - task UUID: b80345ff-5df9-4fb3-86ab-0a25188b296d...
+2024-12-04 10:06:30,332 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,332 - INFO - number of orbitals:  60
+2024-12-04 10:06:30,332 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,333 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,333 - INFO - moving on ...
+2024-12-04 10:06:30,333 - INFO - parsing ../problem_instances/problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json
+2024-12-04 10:06:30,333 - INFO - problem_instance UUID: 9bd9cde6-6daa-441a-984e-ae1c1c051e91
+2024-12-04 10:06:30,333 - INFO - problem_instance short name: n2_0
+2024-12-04 10:06:30,333 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,333 - INFO - task UUID: b9c35349-927d-47d5-8e0c-e054bbf4e4e0...
+2024-12-04 10:06:30,334 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,334 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,334 - INFO - number of supporting files: 2
+2024-12-04 10:06:30,334 - INFO - supporting data file UUID: 60c52c22-d27a-4544-8b9c-6022507611f9.
+2024-12-04 10:06:30,334 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz.
+2024-12-04 10:06:30,334 - INFO - assuming fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz is an FCIDUMP file.
+2024-12-04 10:06:30,344 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,345 - INFO - instance_data_object_uuid 60c52c22-d27a-4544-8b9c-6022507611f9 is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,345 - INFO - supporting data file UUID: a107e4ce-0b43-437a-8c59-c2c249d1798d.
+2024-12-04 10:06:30,345 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk.
+2024-12-04 10:06:30,345 - INFO - assuming n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:30,345 - INFO - task UUID: 9eed79e4-b195-4474-b280-fe9166a7a241...
+2024-12-04 10:06:30,346 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,346 - INFO - number of orbitals:  110
+2024-12-04 10:06:30,346 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,346 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,346 - INFO - moving on ...
+2024-12-04 10:06:30,346 - INFO - task UUID: 666185aa-b65d-4f73-8846-ae9693388d9d...
+2024-12-04 10:06:30,347 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,348 - INFO - number of orbitals:  60
+2024-12-04 10:06:30,348 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,348 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,348 - INFO - moving on ...
+2024-12-04 10:06:30,348 - INFO - parsing ../problem_instances/problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json
+2024-12-04 10:06:30,348 - INFO - problem_instance UUID: 886ad5bf-d487-48c8-b08c-c9f82b84ed5d
+2024-12-04 10:06:30,348 - INFO - problem_instance short name: CuO_0
+2024-12-04 10:06:30,348 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,348 - INFO - task UUID: 37e1f17b-384d-423d-860b-c75b9dcff951...
+2024-12-04 10:06:30,349 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,349 - INFO - number of orbitals:  76
+2024-12-04 10:06:30,349 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,349 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,349 - INFO - moving on ...
+2024-12-04 10:06:30,349 - INFO - parsing ../problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json
+2024-12-04 10:06:30,349 - INFO - problem_instance UUID: b1c5ac4e-9b94-4e89-9557-da2026933172
+2024-12-04 10:06:30,349 - INFO - problem_instance short name: c2_h6_0
+2024-12-04 10:06:30,349 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,350 - INFO - task UUID: 15a25e30-cba9-4f63-80a6-ef95a8c79d41...
+2024-12-04 10:06:30,350 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,351 - INFO - number of orbitals:  58
+2024-12-04 10:06:30,351 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,351 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,351 - INFO - moving on ...
+2024-12-04 10:06:30,351 - INFO - parsing ../problem_instances/problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
+2024-12-04 10:06:30,351 - INFO - problem_instance UUID: cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8
+2024-12-04 10:06:30,351 - INFO - problem_instance short name: mn_mono
+2024-12-04 10:06:30,351 - INFO - contains 8 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,351 - INFO - task UUID: de3ea361-c2d3-4ab6-add4-ccd43cea6aa8...
+2024-12-04 10:06:30,351 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,351 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,351 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,352 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,353 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,353 - INFO - number of supporting files: 1
+2024-12-04 10:06:30,353 - INFO - supporting data file UUID: 68af0b80-3d27-4aba-84f9-bcdd30a9255b.
+2024-12-04 10:06:30,353 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz.
+2024-12-04 10:06:30,353 - INFO - assuming fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz is an FCIDUMP file.
+2024-12-04 10:06:30,363 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,363 - INFO - instance_data_object_uuid 68af0b80-3d27-4aba-84f9-bcdd30a9255b is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,363 - INFO - task UUID: 6c39d3a7-c71a-4049-a8c7-3a3a4b61d8da...
+2024-12-04 10:06:30,363 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,363 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,363 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,364 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,365 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,365 - INFO - number of supporting files: 1
+2024-12-04 10:06:30,365 - INFO - supporting data file UUID: 28a7820f-63fe-4920-aeec-a7ffe7e55d83.
+2024-12-04 10:06:30,365 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz.
+2024-12-04 10:06:30,365 - INFO - assuming fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz is an FCIDUMP file.
+2024-12-04 10:06:30,375 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,375 - INFO - instance_data_object_uuid 28a7820f-63fe-4920-aeec-a7ffe7e55d83 is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,375 - INFO - task UUID: 1ade03f3-06b1-4e95-b271-fea5a6343829...
+2024-12-04 10:06:30,375 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,376 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,376 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,377 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,378 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,378 - INFO - number of supporting files: 1
+2024-12-04 10:06:30,378 - INFO - supporting data file UUID: f738fcd6-7ddc-4d70-8ff9-4019e3718b04.
+2024-12-04 10:06:30,378 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz.
+2024-12-04 10:06:30,378 - INFO - assuming fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz is an FCIDUMP file.
+2024-12-04 10:06:30,388 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,388 - INFO - instance_data_object_uuid f738fcd6-7ddc-4d70-8ff9-4019e3718b04 is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,388 - INFO - task UUID: ff0da1e2-2c76-4589-aefa-c13bb1a1ef8f...
+2024-12-04 10:06:30,388 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,389 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,389 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,390 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,390 - INFO - number of orbitals:  31
+2024-12-04 10:06:30,391 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,391 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,391 - INFO - moving on ...
+2024-12-04 10:06:30,391 - INFO - task UUID: a9c90f98-6557-44d2-9ca0-0c9122f4080c...
+2024-12-04 10:06:30,391 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,391 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,391 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,392 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,392 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,392 - INFO - number of supporting files: 1
+2024-12-04 10:06:30,392 - INFO - supporting data file UUID: 027490ba-34f9-4340-89ab-27fd110d2821.
+2024-12-04 10:06:30,393 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz.
+2024-12-04 10:06:30,393 - INFO - assuming fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz is an FCIDUMP file.
+2024-12-04 10:06:30,403 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,403 - INFO - instance_data_object_uuid 027490ba-34f9-4340-89ab-27fd110d2821 is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,403 - INFO - task UUID: a16168e2-98cd-430d-a180-84f64b4d5e75...
+2024-12-04 10:06:30,403 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,404 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,404 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,405 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,406 - INFO - number of orbitals:  31
+2024-12-04 10:06:30,406 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,406 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,406 - INFO - moving on ...
+2024-12-04 10:06:30,406 - INFO - task UUID: 590c2f0b-964b-4d09-96ad-101a9be59cab...
+2024-12-04 10:06:30,406 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,406 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,406 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,407 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,408 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,408 - INFO - number of supporting files: 1
+2024-12-04 10:06:30,408 - INFO - supporting data file UUID: 72343006-774e-4192-b481-fa840ed25573.
+2024-12-04 10:06:30,408 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz.
+2024-12-04 10:06:30,408 - INFO - assuming fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz is an FCIDUMP file.
+2024-12-04 10:06:30,418 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,419 - INFO - instance_data_object_uuid 72343006-774e-4192-b481-fa840ed25573 is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,419 - INFO - task UUID: 6e617348-d0b3-4b6d-9923-ea54ba5cf751...
+2024-12-04 10:06:30,419 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,419 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,419 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,420 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,421 - INFO - number of orbitals:  31
+2024-12-04 10:06:30,421 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,421 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,421 - INFO - moving on ...
+2024-12-04 10:06:30,421 - INFO - parsing ../problem_instances/problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json
+2024-12-04 10:06:30,421 - INFO - problem_instance UUID: 0c1dfb55-f021-409a-80b1-79c8c2908095
+2024-12-04 10:06:30,421 - INFO - problem_instance short name: si2_h6_0
+2024-12-04 10:06:30,421 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,421 - INFO - task UUID: 109f95c5-8561-458c-8f41-72be596b87e6...
+2024-12-04 10:06:30,422 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,423 - INFO - number of orbitals:  66
+2024-12-04 10:06:30,423 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,423 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,423 - INFO - moving on ...
+2024-12-04 10:06:30,423 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
+2024-12-04 10:06:30,423 - INFO - problem_instance UUID: 3d3b9e8a-7842-4ca1-bd82-eddb9804972d
+2024-12-04 10:06:30,423 - INFO - problem_instance short name: planted_solution_0001
+2024-12-04 10:06:30,423 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,423 - INFO - task UUID: be3812d3-5975-4736-8a23-96d64e50e66a...
+2024-12-04 10:06:30,424 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,424 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,424 - INFO - number of supporting files: 1
+2024-12-04 10:06:30,424 - INFO - supporting data file UUID: 3add17d8-cb86-4ae5-8474-96d272269d80.
+2024-12-04 10:06:30,424 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz.
+2024-12-04 10:06:30,424 - INFO - assuming fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz is an FCIDUMP file.
+2024-12-04 10:06:30,434 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,435 - INFO - instance_data_object_uuid 3add17d8-cb86-4ae5-8474-96d272269d80 is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,435 - INFO - parsing ../problem_instances/problem_instance.benzene.f377cc27-366a-45af-b45a-c8478e4b6199.json
+2024-12-04 10:06:30,435 - INFO - problem_instance UUID: f377cc27-366a-45af-b45a-c8478e4b6199
+2024-12-04 10:06:30,435 - INFO - problem_instance short name: benzene
+2024-12-04 10:06:30,435 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,435 - INFO - task UUID: b86457a4-abf4-43c9-9c08-2397e95b7c0f...
+2024-12-04 10:06:30,435 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,435 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,435 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,436 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,437 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,437 - INFO - number of supporting files: 1
+2024-12-04 10:06:30,437 - INFO - supporting data file UUID: 4c655f65-1899-469c-975a-a3caec750697.
+2024-12-04 10:06:30,437 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz.
+2024-12-04 10:06:30,437 - INFO - assuming FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz is an FCIDUMP file.
+2024-12-04 10:06:30,448 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,448 - INFO - instance_data_object_uuid 4c655f65-1899-469c-975a-a3caec750697 is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,449 - INFO - task UUID: 7148b36a-0571-4a41-9239-19a97339f68a...
+2024-12-04 10:06:30,449 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,449 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,449 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,450 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,451 - INFO - number of orbitals:  108
+2024-12-04 10:06:30,451 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,451 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,451 - INFO - moving on ...
+2024-12-04 10:06:30,451 - INFO - parsing ../problem_instances/problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json
+2024-12-04 10:06:30,451 - INFO - problem_instance UUID: bc202949-d76c-4962-b937-5c12b298b8b4
+2024-12-04 10:06:30,451 - INFO - problem_instance short name: Mn_0
+2024-12-04 10:06:30,451 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,451 - INFO - task UUID: 289f5dfe-e6d5-48a3-a6ae-25088321d3c6...
+2024-12-04 10:06:30,452 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,452 - INFO - number of orbitals:  54
+2024-12-04 10:06:30,453 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,453 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,453 - INFO - moving on ...
+2024-12-04 10:06:30,453 - INFO - task UUID: 24f12fad-130e-44fc-8b07-bc26c5a3d878...
+2024-12-04 10:06:30,454 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,454 - INFO - number of orbitals:  88
+2024-12-04 10:06:30,454 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,454 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,454 - INFO - moving on ...
+2024-12-04 10:06:30,454 - INFO - parsing ../problem_instances/problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json
+2024-12-04 10:06:30,454 - INFO - problem_instance UUID: 13c7144d-047e-4431-8d02-0b1d14c0526b
+2024-12-04 10:06:30,454 - INFO - problem_instance short name: si_h4_0
+2024-12-04 10:06:30,454 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,454 - INFO - task UUID: 2eaee11d-c1a0-4d2b-b29b-a38e658572f2...
+2024-12-04 10:06:30,455 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,455 - INFO - number of orbitals:  38
+2024-12-04 10:06:30,455 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,455 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,455 - INFO - moving on ...
+2024-12-04 10:06:30,456 - INFO - task UUID: 6ca72d49-425b-43f3-96e7-4067bacd0596...
+2024-12-04 10:06:30,456 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,457 - INFO - number of orbitals:  90
+2024-12-04 10:06:30,457 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,457 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,457 - INFO - moving on ...
+2024-12-04 10:06:30,457 - INFO - parsing ../problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json
+2024-12-04 10:06:30,457 - INFO - problem_instance UUID: 379781b8-5732-492e-9fca-6fad3fc3692a
+2024-12-04 10:06:30,457 - INFO - problem_instance short name: c_h3_cl_0
+2024-12-04 10:06:30,457 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,457 - INFO - task UUID: 0667179a-19eb-44b9-a544-dae8793fdc3f...
+2024-12-04 10:06:30,458 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,458 - INFO - number of orbitals:  47
+2024-12-04 10:06:30,458 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,458 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,458 - INFO - moving on ...
+2024-12-04 10:06:30,458 - INFO - task UUID: ae315bef-f3c6-4c84-93c5-0d8ab510ece3...
+2024-12-04 10:06:30,459 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,459 - INFO - number of orbitals:  106
+2024-12-04 10:06:30,460 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,460 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,460 - INFO - moving on ...
+2024-12-04 10:06:30,460 - INFO - parsing ../problem_instances/problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
+2024-12-04 10:06:30,460 - INFO - problem_instance UUID: 7213642b-5f16-48be-d5e5-2bc42ebb8526
+2024-12-04 10:06:30,460 - INFO - problem_instance short name: ru_mono
+2024-12-04 10:06:30,460 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,460 - INFO - task UUID: 5509795a-90ce-45d6-b03d-db956a5da5b2...
+2024-12-04 10:06:30,460 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,460 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,460 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,461 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,462 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,462 - INFO - number of supporting files: 1
+2024-12-04 10:06:30,462 - INFO - supporting data file UUID: cb60079d-5a30-4e3a-89d5-dbe95822df5e.
+2024-12-04 10:06:30,462 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz.
+2024-12-04 10:06:30,462 - INFO - assuming fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz is an FCIDUMP file.
+2024-12-04 10:06:30,472 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,472 - INFO - instance_data_object_uuid cb60079d-5a30-4e3a-89d5-dbe95822df5e is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,473 - INFO - task UUID: bc3520b5-bf25-4a43-892c-8d7e9a690fe2...
+2024-12-04 10:06:30,473 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,473 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,473 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,474 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,475 - INFO - number of orbitals:  34
+2024-12-04 10:06:30,475 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,475 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,475 - INFO - moving on ...
+2024-12-04 10:06:30,475 - INFO - task UUID: d937e005-3688-4138-9465-426798087395...
+2024-12-04 10:06:30,475 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,475 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,475 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,476 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,477 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,477 - INFO - number of supporting files: 1
+2024-12-04 10:06:30,477 - INFO - supporting data file UUID: 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.
+2024-12-04 10:06:30,477 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz.
+2024-12-04 10:06:30,477 - INFO - assuming fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz is an FCIDUMP file.
+2024-12-04 10:06:30,487 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,488 - INFO - instance_data_object_uuid 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,488 - INFO - task UUID: ace55695-1ca9-4153-8fd4-55ed6658cf8c...
+2024-12-04 10:06:30,488 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,488 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,488 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,489 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,490 - INFO - number of orbitals:  36
+2024-12-04 10:06:30,490 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,490 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,490 - INFO - moving on ...
+2024-12-04 10:06:30,490 - INFO - task UUID: dab492c3-27fe-4ac3-8c98-de2563caf66c...
+2024-12-04 10:06:30,490 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,490 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,490 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,491 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,492 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,492 - INFO - number of supporting files: 1
+2024-12-04 10:06:30,492 - INFO - supporting data file UUID: 51f7d629-9a0e-4688-8562-59a5f0c0a404.
+2024-12-04 10:06:30,492 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz.
+2024-12-04 10:06:30,492 - INFO - assuming fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz is an FCIDUMP file.
+2024-12-04 10:06:30,502 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,503 - INFO - instance_data_object_uuid 51f7d629-9a0e-4688-8562-59a5f0c0a404 is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,503 - INFO - task UUID: a475af8e-cb0b-4533-906d-a6b8eda313e7...
+2024-12-04 10:06:30,503 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,503 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,503 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,504 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,505 - INFO - number of orbitals:  34
+2024-12-04 10:06:30,505 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,505 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,505 - INFO - moving on ...
+2024-12-04 10:06:30,505 - INFO - parsing ../problem_instances/problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json
+2024-12-04 10:06:30,505 - INFO - problem_instance UUID: 1c3155e0-3679-4eff-bed0-57a1082672c3
+2024-12-04 10:06:30,505 - INFO - problem_instance short name: c_o_0
+2024-12-04 10:06:30,505 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,505 - INFO - task UUID: 02588640-a5ae-48e6-b28b-f6759886ab70...
+2024-12-04 10:06:30,506 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,507 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,507 - INFO - number of supporting files: 2
+2024-12-04 10:06:30,507 - INFO - supporting data file UUID: 5de3dbbd-1d79-45c9-ac75-4140ae123baa.
+2024-12-04 10:06:30,507 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz.
+2024-12-04 10:06:30,507 - INFO - assuming fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz is an FCIDUMP file.
+2024-12-04 10:06:30,517 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,517 - INFO - instance_data_object_uuid 5de3dbbd-1d79-45c9-ac75-4140ae123baa is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,517 - INFO - supporting data file UUID: b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.
+2024-12-04 10:06:30,517 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk.
+2024-12-04 10:06:30,518 - INFO - assuming c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:30,518 - INFO - task UUID: 7ea61c79-c0e5-453b-8fd0-b176cb8821a7...
+2024-12-04 10:06:30,519 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,519 - INFO - number of orbitals:  110
+2024-12-04 10:06:30,519 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,519 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,519 - INFO - moving on ...
+2024-12-04 10:06:30,519 - INFO - task UUID: a92f6594-5ccc-4385-9cb5-8c21b4407dcf...
+2024-12-04 10:06:30,520 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,520 - INFO - number of orbitals:  60
+2024-12-04 10:06:30,520 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,520 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,520 - INFO - moving on ...
+2024-12-04 10:06:30,520 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
+2024-12-04 10:06:30,521 - INFO - problem_instance UUID: 8db449b1-265b-4a66-b965-a2b4833a88d1
+2024-12-04 10:06:30,521 - INFO - problem_instance short name: planted_solution_0009
+2024-12-04 10:06:30,521 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,521 - INFO - task UUID: 8f373cb0-952d-48c6-a871-8a10e52e7c19...
+2024-12-04 10:06:30,522 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,522 - INFO - number of orbitals:  69
+2024-12-04 10:06:30,522 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,522 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,522 - INFO - moving on ...
+2024-12-04 10:06:30,522 - INFO - parsing ../problem_instances/problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json
+2024-12-04 10:06:30,522 - INFO - problem_instance UUID: 1448d27d-bfa9-470f-a6c8-864a295b66f4
+2024-12-04 10:06:30,522 - INFO - problem_instance short name: Cu_0
+2024-12-04 10:06:30,522 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,522 - INFO - task UUID: 7f0518e8-e2c8-4912-8268-4de4cd504084...
+2024-12-04 10:06:30,523 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,523 - INFO - number of orbitals:  54
+2024-12-04 10:06:30,524 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,524 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,524 - INFO - moving on ...
+2024-12-04 10:06:30,524 - INFO - task UUID: 0f5171c4-cf55-4a82-99a2-c72edebce9c9...
+2024-12-04 10:06:30,525 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,525 - INFO - number of orbitals:  88
+2024-12-04 10:06:30,525 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,525 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,525 - INFO - moving on ...
+2024-12-04 10:06:30,525 - INFO - parsing ../problem_instances/problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json
+2024-12-04 10:06:30,525 - INFO - problem_instance UUID: 0b91f99e-8de5-415d-a78e-f80e45d621ca
+2024-12-04 10:06:30,525 - INFO - problem_instance short name: TiO_0
+2024-12-04 10:06:30,525 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,525 - INFO - task UUID: 84aa9e2d-18e6-4689-9274-28e89ef44080...
+2024-12-04 10:06:30,526 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,526 - INFO - number of orbitals:  76
+2024-12-04 10:06:30,526 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,526 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,526 - INFO - moving on ...
+2024-12-04 10:06:30,526 - INFO - parsing ../problem_instances/problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json
+2024-12-04 10:06:30,527 - INFO - problem_instance UUID: ea2e13c5-6d80-466e-bd6b-6289e10ed82b
+2024-12-04 10:06:30,527 - INFO - problem_instance short name: h_o_cl_0
+2024-12-04 10:06:30,527 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,527 - INFO - task UUID: bd44e482-057d-42c3-a052-cbd952fa8025...
+2024-12-04 10:06:30,528 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,528 - INFO - number of orbitals:  37
+2024-12-04 10:06:30,528 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,528 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,528 - INFO - moving on ...
+2024-12-04 10:06:30,528 - INFO - task UUID: fea4b4a2-64a1-45c3-a760-83aec702bdca...
+2024-12-04 10:06:30,529 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,529 - INFO - number of orbitals:  78
+2024-12-04 10:06:30,529 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,529 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,529 - INFO - moving on ...
+2024-12-04 10:06:30,529 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
+2024-12-04 10:06:30,529 - INFO - problem_instance UUID: 3aaf0bb4-b412-4746-922a-c380b4024d00
+2024-12-04 10:06:30,529 - INFO - problem_instance short name: planted_solution_0007
+2024-12-04 10:06:30,529 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,529 - INFO - task UUID: d3c058ec-9b13-4a9a-aba0-d3f19091c47b...
+2024-12-04 10:06:30,530 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,531 - INFO - number of orbitals:  31
+2024-12-04 10:06:30,531 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,531 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,531 - INFO - moving on ...
+2024-12-04 10:06:30,531 - INFO - parsing ../problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-04 10:06:30,531 - INFO - problem_instance UUID: 0e393c20-3915-42b9-a8aa-29bf53548269
+2024-12-04 10:06:30,531 - INFO - problem_instance short name: cl2_0
+2024-12-04 10:06:30,531 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,531 - INFO - task UUID: c01649e2-8c5c-4827-a037-1ede2159e558...
+2024-12-04 10:06:30,532 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,532 - INFO - number of orbitals:  36
+2024-12-04 10:06:30,532 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,532 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,532 - INFO - moving on ...
+2024-12-04 10:06:30,532 - INFO - task UUID: 214bb702-d7bc-4141-8cf3-f6979ba0f67a...
+2024-12-04 10:06:30,533 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,534 - INFO - number of orbitals:  118
+2024-12-04 10:06:30,534 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,534 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,534 - INFO - moving on ...
+2024-12-04 10:06:30,534 - INFO - task UUID: 35e4c771-0f4f-4413-b42f-132f1e606cb0...
+2024-12-04 10:06:30,535 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,535 - INFO - number of orbitals:  68
+2024-12-04 10:06:30,535 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,535 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,535 - INFO - moving on ...
+2024-12-04 10:06:30,535 - INFO - parsing ../problem_instances/problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json
+2024-12-04 10:06:30,535 - INFO - problem_instance UUID: 208f2e50-2b56-4e72-815a-cba5cec1264c
+2024-12-04 10:06:30,535 - INFO - problem_instance short name: h2_s_0
+2024-12-04 10:06:30,535 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,535 - INFO - task UUID: f2f09d9f-8328-4d4a-ba91-089f9e56bf0d...
+2024-12-04 10:06:30,536 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,536 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,536 - INFO - number of supporting files: 2
+2024-12-04 10:06:30,536 - INFO - supporting data file UUID: 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.
+2024-12-04 10:06:30,536 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz.
+2024-12-04 10:06:30,537 - INFO - assuming fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz is an FCIDUMP file.
+2024-12-04 10:06:30,547 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,547 - INFO - instance_data_object_uuid 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9 is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,547 - INFO - supporting data file UUID: b28fc567-776a-49e9-b537-f885125f2e41.
+2024-12-04 10:06:30,547 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk.
+2024-12-04 10:06:30,547 - INFO - assuming h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:30,547 - INFO - task UUID: 3d5186f9-82b3-4de0-9bc1-242d7bdb678a...
+2024-12-04 10:06:30,548 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,549 - INFO - number of orbitals:  119
+2024-12-04 10:06:30,549 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,549 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,549 - INFO - moving on ...
+2024-12-04 10:06:30,549 - INFO - task UUID: ec0baf59-05f5-49df-b5e5-8f887d822a10...
+2024-12-04 10:06:30,550 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,550 - INFO - number of orbitals:  62
+2024-12-04 10:06:30,550 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,550 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,550 - INFO - moving on ...
+2024-12-04 10:06:30,550 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
+2024-12-04 10:06:30,550 - INFO - problem_instance UUID: b57eb979-5c09-4974-97b4-5862e109a1ae
+2024-12-04 10:06:30,550 - INFO - problem_instance short name: planted_solution_0008
+2024-12-04 10:06:30,550 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,550 - INFO - task UUID: af56de36-35aa-44b9-8eb7-b9c1e8f7d0f3...
+2024-12-04 10:06:30,551 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,552 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,552 - INFO - number of supporting files: 1
+2024-12-04 10:06:30,552 - INFO - supporting data file UUID: 44060124-8f2d-4a91-80a9-5a29f0f4f716.
+2024-12-04 10:06:30,552 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz.
+2024-12-04 10:06:30,552 - INFO - assuming fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz is an FCIDUMP file.
+2024-12-04 10:06:30,562 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,562 - INFO - instance_data_object_uuid 44060124-8f2d-4a91-80a9-5a29f0f4f716 is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,562 - INFO - parsing ../problem_instances/problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json
+2024-12-04 10:06:30,562 - INFO - problem_instance UUID: 33c9a058-7a67-454c-856c-2519ba55b44d
+2024-12-04 10:06:30,562 - INFO - problem_instance short name: Fe_1
+2024-12-04 10:06:30,563 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,563 - INFO - task UUID: a7e26b10-bd6b-457c-978e-9050f6529007...
+2024-12-04 10:06:30,564 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,564 - INFO - number of orbitals:  54
+2024-12-04 10:06:30,564 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,564 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,564 - INFO - moving on ...
+2024-12-04 10:06:30,564 - INFO - task UUID: 6ab8d16c-b8f3-4780-b278-dad81646ca8c...
+2024-12-04 10:06:30,565 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,565 - INFO - number of orbitals:  88
+2024-12-04 10:06:30,565 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,565 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,565 - INFO - moving on ...
+2024-12-04 10:06:30,565 - INFO - parsing ../problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json
+2024-12-04 10:06:30,566 - INFO - problem_instance UUID: 19cada59-64cc-466c-8809-782a4f574dcc
+2024-12-04 10:06:30,566 - INFO - problem_instance short name: be_0
+2024-12-04 10:06:30,566 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,566 - INFO - task UUID: 3fb92ecd-bcbc-43dd-9f29-aa56ea646b75...
+2024-12-04 10:06:30,567 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,567 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,567 - INFO - number of supporting files: 2
+2024-12-04 10:06:30,567 - INFO - supporting data file UUID: cc2b3628-dc13-4a95-8765-37211a995068.
+2024-12-04 10:06:30,567 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz.
+2024-12-04 10:06:30,567 - INFO - assuming fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz is an FCIDUMP file.
+2024-12-04 10:06:30,577 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,578 - INFO - instance_data_object_uuid cc2b3628-dc13-4a95-8765-37211a995068 is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,578 - INFO - supporting data file UUID: 79b642b0-4c36-4be3-813f-815ff5d4b99b.
+2024-12-04 10:06:30,578 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk.
+2024-12-04 10:06:30,578 - INFO - assuming be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:30,578 - INFO - task UUID: afdc2f74-eb52-41ae-b72a-30e5a4c07013...
+2024-12-04 10:06:30,579 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,579 - INFO - number of orbitals:  55
+2024-12-04 10:06:30,579 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,579 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,579 - INFO - moving on ...
+2024-12-04 10:06:30,579 - INFO - task UUID: 543e2ed4-a12d-495b-a246-1e4d905ad4a3...
+2024-12-04 10:06:30,580 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,580 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,580 - INFO - number of supporting files: 2
+2024-12-04 10:06:30,581 - INFO - supporting data file UUID: fdc83bd0-c9bd-47da-abee-99b743b36494.
+2024-12-04 10:06:30,581 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz.
+2024-12-04 10:06:30,581 - INFO - assuming fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz is an FCIDUMP file.
+2024-12-04 10:06:30,591 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,591 - INFO - instance_data_object_uuid fdc83bd0-c9bd-47da-abee-99b743b36494 is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,591 - INFO - supporting data file UUID: fedfefb8-56ab-4bf5-8607-fe3950fd5962.
+2024-12-04 10:06:30,591 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk.
+2024-12-04 10:06:30,591 - INFO - assuming be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:30,592 - INFO - parsing ../problem_instances/problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json
+2024-12-04 10:06:30,592 - INFO - problem_instance UUID: 2140edd4-8eb3-4270-b753-278334998e3d
+2024-12-04 10:06:30,592 - INFO - problem_instance short name: CrO_0
+2024-12-04 10:06:30,592 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,592 - INFO - task UUID: e0101b06-dfd6-4caa-8580-a9815b225204...
+2024-12-04 10:06:30,593 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,593 - INFO - number of orbitals:  76
+2024-12-04 10:06:30,593 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,593 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,593 - INFO - moving on ...
+2024-12-04 10:06:30,593 - INFO - parsing ../problem_instances/problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json
+2024-12-04 10:06:30,593 - INFO - problem_instance UUID: a14a1e28-71c5-4e23-bf6e-dd9662a6df58
+2024-12-04 10:06:30,594 - INFO - problem_instance short name: V_0
+2024-12-04 10:06:30,594 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,594 - INFO - task UUID: 0f0c8766-4bf5-4c1e-991a-9dafe9bc8f27...
+2024-12-04 10:06:30,595 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,595 - INFO - number of orbitals:  54
+2024-12-04 10:06:30,595 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,595 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,595 - INFO - moving on ...
+2024-12-04 10:06:30,595 - INFO - task UUID: 338f4b6e-775c-413b-a508-9132659ebbc3...
+2024-12-04 10:06:30,596 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,596 - INFO - number of orbitals:  88
+2024-12-04 10:06:30,596 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,596 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,596 - INFO - moving on ...
+2024-12-04 10:06:30,596 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
+2024-12-04 10:06:30,596 - INFO - problem_instance UUID: 766ba2da-e72a-4e03-a739-f97269026fc4
+2024-12-04 10:06:30,596 - INFO - problem_instance short name: planted_solution_0011
+2024-12-04 10:06:30,596 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,596 - INFO - task UUID: 0021e256-8e13-42db-839d-e9155e8af82c...
+2024-12-04 10:06:30,597 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,598 - INFO - number of orbitals:  31
+2024-12-04 10:06:30,598 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,598 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,598 - INFO - moving on ...
+2024-12-04 10:06:30,598 - INFO - parsing ../problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json
+2024-12-04 10:06:30,598 - INFO - problem_instance UUID: e2212cdf-adef-454a-b218-05041d723c55
+2024-12-04 10:06:30,598 - INFO - problem_instance short name: MnO_0
+2024-12-04 10:06:30,598 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,598 - INFO - task UUID: f0ee8150-86e2-4f9e-ae35-95af38f3c69e...
+2024-12-04 10:06:30,599 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,599 - INFO - number of orbitals:  76
+2024-12-04 10:06:30,599 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,599 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,599 - INFO - moving on ...
+2024-12-04 10:06:30,599 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
+2024-12-04 10:06:30,599 - INFO - problem_instance UUID: 42958a3e-8b35-4992-acd8-6711848066c1
+2024-12-04 10:06:30,600 - INFO - problem_instance short name: planted_solution_0006
+2024-12-04 10:06:30,600 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,600 - INFO - task UUID: d28f02ba-d43f-4df9-a01a-f1e8ac326e08...
+2024-12-04 10:06:30,601 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,601 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,601 - INFO - number of supporting files: 1
+2024-12-04 10:06:30,601 - INFO - supporting data file UUID: a4b9a6bd-4479-44b2-b172-642f74396781.
+2024-12-04 10:06:30,601 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz.
+2024-12-04 10:06:30,601 - INFO - assuming fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz is an FCIDUMP file.
+2024-12-04 10:06:30,611 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,612 - INFO - instance_data_object_uuid a4b9a6bd-4479-44b2-b172-642f74396781 is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,612 - INFO - parsing ../problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json
+2024-12-04 10:06:30,612 - INFO - problem_instance UUID: a0a07bfe-aac2-4d61-9425-009953899b3b
+2024-12-04 10:06:30,612 - INFO - problem_instance short name: si_h2_singlet_0
+2024-12-04 10:06:30,612 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,612 - INFO - task UUID: 240f7830-f4e1-4301-b0af-ab8936851796...
+2024-12-04 10:06:30,613 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,613 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,614 - INFO - number of supporting files: 2
+2024-12-04 10:06:30,614 - INFO - supporting data file UUID: 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.
+2024-12-04 10:06:30,614 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz.
+2024-12-04 10:06:30,614 - INFO - assuming fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz is an FCIDUMP file.
+2024-12-04 10:06:30,624 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,624 - INFO - instance_data_object_uuid 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,624 - INFO - supporting data file UUID: d08c3329-01e1-46ce-b57b-25dfe315271e.
+2024-12-04 10:06:30,624 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk.
+2024-12-04 10:06:30,624 - INFO - assuming si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:30,624 - INFO - task UUID: 50de76ad-110a-4c09-836a-64cc60c87f9a...
+2024-12-04 10:06:30,626 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,626 - INFO - number of orbitals:  119
+2024-12-04 10:06:30,626 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,626 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,626 - INFO - moving on ...
+2024-12-04 10:06:30,626 - INFO - task UUID: 5e1dcd34-1373-4f34-b9df-d738a8cf4db6...
+2024-12-04 10:06:30,627 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,627 - INFO - number of orbitals:  62
+2024-12-04 10:06:30,627 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,627 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,627 - INFO - moving on ...
+2024-12-04 10:06:30,627 - INFO - parsing ../problem_instances/problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json
+2024-12-04 10:06:30,628 - INFO - problem_instance UUID: 5524b5e5-adba-4322-9808-69e75e4335b2
+2024-12-04 10:06:30,628 - INFO - problem_instance short name: h3_c_o_h_0
+2024-12-04 10:06:30,628 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,628 - INFO - task UUID: fc3586af-0290-4a4a-81e1-422a1d331a09...
+2024-12-04 10:06:30,629 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,629 - INFO - number of orbitals:  48
+2024-12-04 10:06:30,629 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,629 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,629 - INFO - moving on ...
+2024-12-04 10:06:30,629 - INFO - task UUID: 7ecc9a42-2b18-4179-81ec-583598fa579b...
+2024-12-04 10:06:30,630 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,630 - INFO - number of orbitals:  116
+2024-12-04 10:06:30,630 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,630 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,630 - INFO - moving on ...
+2024-12-04 10:06:30,631 - INFO - parsing ../problem_instances/problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json
+2024-12-04 10:06:30,631 - INFO - problem_instance UUID: e0f6ed02-6502-454b-bf2c-e7994e0510f4
+2024-12-04 10:06:30,631 - INFO - problem_instance short name: c_h4_0
+2024-12-04 10:06:30,631 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,631 - INFO - task UUID: 443371ce-c80d-450d-b281-ac1c4d5ecc4d...
+2024-12-04 10:06:30,632 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,632 - INFO - number of orbitals:  34
+2024-12-04 10:06:30,632 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,632 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,632 - INFO - moving on ...
+2024-12-04 10:06:30,632 - INFO - task UUID: f936469c-1d1e-4295-a006-84a778c1714c...
+2024-12-04 10:06:30,633 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,633 - INFO - number of orbitals:  86
+2024-12-04 10:06:30,633 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,633 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,633 - INFO - moving on ...
+2024-12-04 10:06:30,633 - INFO - parsing ../problem_instances/problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json
+2024-12-04 10:06:30,634 - INFO - problem_instance UUID: c1e4c7dd-2dc4-4dd0-889d-fb34f602965a
+2024-12-04 10:06:30,634 - INFO - problem_instance short name: Ti_0
+2024-12-04 10:06:30,634 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,634 - INFO - task UUID: ab61c91a-68ea-401f-a3ad-392e83ee802e...
+2024-12-04 10:06:30,635 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,635 - INFO - number of orbitals:  54
+2024-12-04 10:06:30,635 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,635 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,635 - INFO - moving on ...
+2024-12-04 10:06:30,635 - INFO - task UUID: 0c023ffe-8453-4f5f-b29e-7863589fb191...
+2024-12-04 10:06:30,636 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,636 - INFO - number of orbitals:  88
+2024-12-04 10:06:30,636 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,636 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,636 - INFO - moving on ...
+2024-12-04 10:06:30,636 - INFO - parsing ../problem_instances/problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
+2024-12-04 10:06:30,637 - INFO - problem_instance UUID: 8a3787cc-d3d0-42a8-d9a9-7de2aed45208
+2024-12-04 10:06:30,637 - INFO - problem_instance short name: mo_n2_pincer
+2024-12-04 10:06:30,637 - INFO - contains 16 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,637 - INFO - task UUID: aaae8d93-cb88-41ee-8f11-c70cc9b0d7fb...
+2024-12-04 10:06:30,637 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,637 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,637 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,638 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,639 - INFO - number of orbitals:  55
+2024-12-04 10:06:30,639 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,639 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,639 - INFO - moving on ...
+2024-12-04 10:06:30,639 - INFO - task UUID: 5547bb48-fac6-4426-91ad-c4853ce421aa...
+2024-12-04 10:06:30,639 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,639 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,639 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,640 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,641 - INFO - number of orbitals:  70
+2024-12-04 10:06:30,641 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,641 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,641 - INFO - moving on ...
+2024-12-04 10:06:30,641 - INFO - task UUID: db75bf65-181b-40c2-b978-26453437c2b0...
+2024-12-04 10:06:30,641 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,641 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,641 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,642 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,643 - INFO - number of orbitals:  55
+2024-12-04 10:06:30,643 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,643 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,643 - INFO - moving on ...
+2024-12-04 10:06:30,643 - INFO - task UUID: ab482d50-9a85-48d9-aa17-83dcbb38614b...
+2024-12-04 10:06:30,643 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,643 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,643 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,644 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,644 - INFO - number of orbitals:  69
+2024-12-04 10:06:30,644 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,644 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,645 - INFO - moving on ...
+2024-12-04 10:06:30,645 - INFO - task UUID: b628f4be-582f-4f23-96eb-c8b9e0005e4a...
+2024-12-04 10:06:30,645 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,645 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,645 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,646 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,646 - INFO - number of orbitals:  31
+2024-12-04 10:06:30,646 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,646 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,646 - INFO - moving on ...
+2024-12-04 10:06:30,646 - INFO - task UUID: c436c481-00d1-49ec-8d0e-0a5e83a8df19...
+2024-12-04 10:06:30,646 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,646 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,647 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,648 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,648 - INFO - number of orbitals:  45
+2024-12-04 10:06:30,648 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,648 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,648 - INFO - moving on ...
+2024-12-04 10:06:30,648 - INFO - task UUID: 349e9cbe-d675-411f-b6b8-be846c27902c...
+2024-12-04 10:06:30,648 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,648 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,648 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,649 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,650 - INFO - number of orbitals:  55
+2024-12-04 10:06:30,650 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,650 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,650 - INFO - moving on ...
+2024-12-04 10:06:30,650 - INFO - task UUID: 3eccbccf-e84a-44b9-b775-cef772cd84f0...
+2024-12-04 10:06:30,650 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,650 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,650 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,651 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,652 - INFO - number of orbitals:  69
+2024-12-04 10:06:30,652 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,652 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,652 - INFO - moving on ...
+2024-12-04 10:06:30,652 - INFO - task UUID: 4c240146-6b8b-4fa5-88e4-41cbd39c8ac3...
+2024-12-04 10:06:30,652 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,652 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,652 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,653 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,653 - INFO - number of orbitals:  31
+2024-12-04 10:06:30,653 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,654 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,654 - INFO - moving on ...
+2024-12-04 10:06:30,654 - INFO - task UUID: c582e543-075c-4fa1-b189-5e7455286d82...
+2024-12-04 10:06:30,654 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,654 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,654 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,655 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,655 - INFO - number of orbitals:  45
+2024-12-04 10:06:30,655 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,655 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,655 - INFO - moving on ...
+2024-12-04 10:06:30,655 - INFO - task UUID: 3fa3940d-8a68-44ae-9223-7346404651e6...
+2024-12-04 10:06:30,655 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,656 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,656 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,657 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,657 - INFO - number of orbitals:  31
+2024-12-04 10:06:30,657 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,657 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,657 - INFO - moving on ...
+2024-12-04 10:06:30,657 - INFO - task UUID: eadd62e9-ee3d-4193-94de-7735a529edce...
+2024-12-04 10:06:30,657 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,657 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,658 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,658 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,659 - INFO - number of orbitals:  45
+2024-12-04 10:06:30,659 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,659 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,659 - INFO - moving on ...
+2024-12-04 10:06:30,659 - INFO - task UUID: b900c4a3-fe87-4df7-96b7-2767ccdc1d56...
+2024-12-04 10:06:30,659 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,659 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,659 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,660 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,661 - INFO - number of orbitals:  31
+2024-12-04 10:06:30,661 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,661 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,661 - INFO - moving on ...
+2024-12-04 10:06:30,661 - INFO - task UUID: 7fc4c1d7-3469-40a3-9cd8-4354b6acf01d...
+2024-12-04 10:06:30,661 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,661 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,661 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,662 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,663 - INFO - number of orbitals:  45
+2024-12-04 10:06:30,663 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,663 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,663 - INFO - moving on ...
+2024-12-04 10:06:30,663 - INFO - task UUID: 09b81c3d-aee1-4bc3-98ce-a72da477b108...
+2024-12-04 10:06:30,663 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,663 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,663 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,664 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,664 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,665 - INFO - number of supporting files: 1
+2024-12-04 10:06:30,665 - INFO - supporting data file UUID: e701d53e-63fe-47f1-b727-39457c9207e6.
+2024-12-04 10:06:30,665 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz.
+2024-12-04 10:06:30,665 - INFO - assuming fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz is an FCIDUMP file.
+2024-12-04 10:06:30,675 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,676 - INFO - instance_data_object_uuid e701d53e-63fe-47f1-b727-39457c9207e6 is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,676 - INFO - task UUID: 87d59f7c-e397-42dc-aa6e-00200d8697aa...
+2024-12-04 10:06:30,676 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,676 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,676 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,677 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,678 - INFO - number of orbitals:  39
+2024-12-04 10:06:30,678 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,678 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,678 - INFO - moving on ...
+2024-12-04 10:06:30,678 - INFO - parsing ../problem_instances/problem_instance.cr_dimer.8ed1a800-a4c6-4bff-a6de-cb220554c42f.json
+2024-12-04 10:06:30,678 - INFO - problem_instance UUID: 8ed1a800-a4c6-4bff-a6de-cb220554c42f
+2024-12-04 10:06:30,678 - INFO - problem_instance short name: cr_dimer
+2024-12-04 10:06:30,678 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,678 - INFO - task UUID: 9030e9c9-0323-413c-a98e-aba16b180ba7...
+2024-12-04 10:06:30,678 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,679 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,679 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,680 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,680 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,680 - INFO - number of supporting files: 1
+2024-12-04 10:06:30,680 - INFO - supporting data file UUID: 3092dd74-660d-4c7a-9d43-16d1436e084b.
+2024-12-04 10:06:30,680 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz.
+2024-12-04 10:06:30,680 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz is an FCIDUMP file.
+2024-12-04 10:06:30,690 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,691 - INFO - instance_data_object_uuid 3092dd74-660d-4c7a-9d43-16d1436e084b is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,691 - INFO - task UUID: c7c653b0-4440-4a36-a66b-8b81a9a351c7...
+2024-12-04 10:06:30,691 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,691 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,691 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,692 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,693 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,693 - INFO - number of supporting files: 1
+2024-12-04 10:06:30,693 - INFO - supporting data file UUID: 96843098-e69d-4d1f-8a88-5b24826f7390.
+2024-12-04 10:06:30,693 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz.
+2024-12-04 10:06:30,693 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz is an FCIDUMP file.
+2024-12-04 10:06:30,703 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,704 - INFO - instance_data_object_uuid 96843098-e69d-4d1f-8a88-5b24826f7390 is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,704 - INFO - task UUID: 82f35801-6276-4090-a9aa-b821d94708d4...
+2024-12-04 10:06:30,704 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,704 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,704 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,705 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,706 - INFO - number of orbitals:  68
+2024-12-04 10:06:30,706 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,706 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,706 - INFO - moving on ...
+2024-12-04 10:06:30,706 - INFO - task UUID: 362386c9-f0c2-483e-a64d-52208ab9bbc1...
+2024-12-04 10:06:30,706 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,706 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,706 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,707 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,708 - INFO - number of orbitals:  76
+2024-12-04 10:06:30,708 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,708 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,708 - INFO - moving on ...
+2024-12-04 10:06:30,708 - INFO - task UUID: 61ad4cfe-b057-4dd8-bd06-ed56347745c1...
+2024-12-04 10:06:30,708 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,708 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,708 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,709 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,710 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,710 - INFO - number of supporting files: 1
+2024-12-04 10:06:30,710 - INFO - supporting data file UUID: cdf017c4-7c30-4274-9567-f5e55a6ba857.
+2024-12-04 10:06:30,710 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz.
+2024-12-04 10:06:30,710 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz is an FCIDUMP file.
+2024-12-04 10:06:30,720 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,720 - INFO - instance_data_object_uuid cdf017c4-7c30-4274-9567-f5e55a6ba857 is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,720 - INFO - task UUID: fc25a232-d249-4e1c-a9ec-360cab33f779...
+2024-12-04 10:06:30,721 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,721 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,721 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,722 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,723 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,723 - INFO - number of supporting files: 1
+2024-12-04 10:06:30,723 - INFO - supporting data file UUID: d9341cde-90e8-4d1e-beb2-4e40246d31ce.
+2024-12-04 10:06:30,723 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz.
+2024-12-04 10:06:30,723 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz is an FCIDUMP file.
+2024-12-04 10:06:30,733 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,734 - INFO - instance_data_object_uuid d9341cde-90e8-4d1e-beb2-4e40246d31ce is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,734 - INFO - task UUID: b99ec02f-b46a-43fe-8a87-1b3286e072d8...
+2024-12-04 10:06:30,734 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,734 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,734 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,735 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,736 - INFO - number of orbitals:  68
+2024-12-04 10:06:30,736 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,736 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,736 - INFO - moving on ...
+2024-12-04 10:06:30,736 - INFO - task UUID: 8874bf11-f594-41df-b8a0-d2a7441904a1...
+2024-12-04 10:06:30,736 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,736 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,736 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,737 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,738 - INFO - number of orbitals:  76
+2024-12-04 10:06:30,738 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,738 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,738 - INFO - moving on ...
+2024-12-04 10:06:30,738 - INFO - task UUID: 202e6184-1e7d-4c02-a82a-f588b6abf809...
+2024-12-04 10:06:30,738 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,738 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,738 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,739 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,739 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,740 - INFO - number of supporting files: 1
+2024-12-04 10:06:30,740 - INFO - supporting data file UUID: 67acc90d-1a9e-49a7-98a1-8ca643dca272.
+2024-12-04 10:06:30,740 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz.
+2024-12-04 10:06:30,740 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz is an FCIDUMP file.
+2024-12-04 10:06:30,750 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,750 - INFO - instance_data_object_uuid 67acc90d-1a9e-49a7-98a1-8ca643dca272 is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,750 - INFO - task UUID: 7c8f0a36-cda5-4b33-bb46-4e58a15b37a1...
+2024-12-04 10:06:30,750 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,750 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,750 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,751 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,752 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,752 - INFO - number of supporting files: 1
+2024-12-04 10:06:30,752 - INFO - supporting data file UUID: 01d526fb-276e-4369-85d4-66a553a1d02e.
+2024-12-04 10:06:30,752 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz.
+2024-12-04 10:06:30,752 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz is an FCIDUMP file.
+2024-12-04 10:06:30,762 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,762 - INFO - instance_data_object_uuid 01d526fb-276e-4369-85d4-66a553a1d02e is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,762 - INFO - task UUID: cbab5937-5e2f-4f3f-819e-ede8b66d7238...
+2024-12-04 10:06:30,762 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,762 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,762 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,763 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,764 - INFO - number of orbitals:  68
+2024-12-04 10:06:30,764 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,764 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,764 - INFO - moving on ...
+2024-12-04 10:06:30,764 - INFO - task UUID: c28e09e1-5983-42f7-9ecb-b271438ebcc8...
+2024-12-04 10:06:30,764 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,764 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,764 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,765 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,766 - INFO - number of orbitals:  76
+2024-12-04 10:06:30,766 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,766 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,766 - INFO - moving on ...
+2024-12-04 10:06:30,766 - INFO - parsing ../problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json
+2024-12-04 10:06:30,766 - INFO - problem_instance UUID: b8fe08a4-82fe-4636-9812-b1e0666f95b5
+2024-12-04 10:06:30,766 - INFO - problem_instance short name: Cr_0
+2024-12-04 10:06:30,766 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,766 - INFO - task UUID: 5d85532e-9116-48a1-9810-7925c9ed9c57...
+2024-12-04 10:06:30,767 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,767 - INFO - number of orbitals:  54
+2024-12-04 10:06:30,767 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,767 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,767 - INFO - moving on ...
+2024-12-04 10:06:30,767 - INFO - task UUID: 35b59fd4-e046-4d69-ba52-4b94a7777ac3...
+2024-12-04 10:06:30,768 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,769 - INFO - number of orbitals:  88
+2024-12-04 10:06:30,769 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,769 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,769 - INFO - moving on ...
+2024-12-04 10:06:30,769 - INFO - parsing ../problem_instances/problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json
+2024-12-04 10:06:30,769 - INFO - problem_instance UUID: e3e78b41-577d-4536-a63f-7e968eeb6493
+2024-12-04 10:06:30,769 - INFO - problem_instance short name: f2_0
+2024-12-04 10:06:30,769 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,769 - INFO - task UUID: 94fc2317-29af-43a1-aaec-dade9850ca27...
+2024-12-04 10:06:30,770 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,770 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,770 - INFO - number of supporting files: 2
+2024-12-04 10:06:30,770 - INFO - supporting data file UUID: ac269a87-2bc4-458e-8f4a-64f524c77044.
+2024-12-04 10:06:30,770 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz.
+2024-12-04 10:06:30,770 - INFO - assuming fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz is an FCIDUMP file.
+2024-12-04 10:06:30,780 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,780 - INFO - instance_data_object_uuid ac269a87-2bc4-458e-8f4a-64f524c77044 is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,780 - INFO - supporting data file UUID: 6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.
+2024-12-04 10:06:30,780 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk.
+2024-12-04 10:06:30,780 - INFO - assuming f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:30,781 - INFO - task UUID: fa8e83f2-cec5-4609-9b77-d713608a6b53...
+2024-12-04 10:06:30,782 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,782 - INFO - number of orbitals:  110
+2024-12-04 10:06:30,782 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,782 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,782 - INFO - moving on ...
+2024-12-04 10:06:30,782 - INFO - task UUID: 3fb371ad-c738-40ae-b9ae-80e5bce8f2ac...
+2024-12-04 10:06:30,783 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,783 - INFO - number of orbitals:  60
+2024-12-04 10:06:30,783 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,783 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,783 - INFO - moving on ...
+2024-12-04 10:06:30,783 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
+2024-12-04 10:06:30,783 - INFO - problem_instance UUID: a37c86c0-1937-4f05-83ab-08a5fd104b7e
+2024-12-04 10:06:30,783 - INFO - problem_instance short name: planted_solution_0003
+2024-12-04 10:06:30,783 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,783 - INFO - task UUID: 472bbfb1-c081-4df6-b966-32ce1194ab8c...
+2024-12-04 10:06:30,784 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,785 - INFO - number of orbitals:  31
+2024-12-04 10:06:30,785 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,785 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,785 - INFO - moving on ...
+2024-12-04 10:06:30,785 - INFO - parsing ../problem_instances/problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json
+2024-12-04 10:06:30,785 - INFO - problem_instance UUID: 892e3341-7186-44c6-9a1a-20f270ddc8b8
+2024-12-04 10:06:30,785 - INFO - problem_instance short name: h_f_0
+2024-12-04 10:06:30,785 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,785 - INFO - task UUID: b59bd259-4941-4cec-bca5-e2795c35d8e0...
+2024-12-04 10:06:30,786 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,786 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,786 - INFO - number of supporting files: 2
+2024-12-04 10:06:30,786 - INFO - supporting data file UUID: b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.
+2024-12-04 10:06:30,786 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz.
+2024-12-04 10:06:30,786 - INFO - assuming fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz is an FCIDUMP file.
+2024-12-04 10:06:30,796 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,796 - INFO - instance_data_object_uuid b93a2eeb-79c3-4f98-8919-f5e0aaedcea7 is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,796 - INFO - supporting data file UUID: 3bb657ac-2131-4ee7-9859-9e4ff876245a.
+2024-12-04 10:06:30,796 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk.
+2024-12-04 10:06:30,796 - INFO - assuming h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:30,796 - INFO - task UUID: 9e3c577f-a25d-42f5-a809-61dfb63a52de...
+2024-12-04 10:06:30,797 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,798 - INFO - number of orbitals:  85
+2024-12-04 10:06:30,798 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,798 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,798 - INFO - moving on ...
+2024-12-04 10:06:30,798 - INFO - task UUID: daa86ad6-bda9-4d47-a50d-4ec34801bd82...
+2024-12-04 10:06:30,799 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,799 - INFO - number of orbitals:  44
+2024-12-04 10:06:30,799 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,799 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,799 - INFO - moving on ...
+2024-12-04 10:06:30,799 - INFO - parsing ../problem_instances/problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json
+2024-12-04 10:06:30,799 - INFO - problem_instance UUID: 6d355019-13aa-41fc-a530-31d5f968ba22
+2024-12-04 10:06:30,799 - INFO - problem_instance short name: li_h_0
+2024-12-04 10:06:30,799 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,799 - INFO - task UUID: 92917287-d937-410c-bb70-c1f34224fab7...
+2024-12-04 10:06:30,800 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,801 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,801 - INFO - number of supporting files: 2
+2024-12-04 10:06:30,801 - INFO - supporting data file UUID: 9c6f0876-5690-4391-a98c-0347d111257e.
+2024-12-04 10:06:30,801 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz.
+2024-12-04 10:06:30,801 - INFO - assuming fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz is an FCIDUMP file.
+2024-12-04 10:06:30,811 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,811 - INFO - instance_data_object_uuid 9c6f0876-5690-4391-a98c-0347d111257e is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,811 - INFO - supporting data file UUID: 0be93350-ebd5-4fd0-bbbe-029a7cc7681b.
+2024-12-04 10:06:30,811 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk.
+2024-12-04 10:06:30,811 - INFO - assuming li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:30,811 - INFO - task UUID: 13b4bdcc-1cef-419a-92b1-156febff71d4...
+2024-12-04 10:06:30,812 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,812 - INFO - number of orbitals:  85
+2024-12-04 10:06:30,812 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,812 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,812 - INFO - moving on ...
+2024-12-04 10:06:30,813 - INFO - task UUID: d15db194-aa2d-4de9-8f86-fcffeb82f38b...
+2024-12-04 10:06:30,813 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,814 - INFO - number of orbitals:  44
+2024-12-04 10:06:30,814 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,814 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,814 - INFO - moving on ...
+2024-12-04 10:06:30,814 - INFO - parsing ../problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json
+2024-12-04 10:06:30,814 - INFO - problem_instance UUID: 0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57
+2024-12-04 10:06:30,814 - INFO - problem_instance short name: p_h3_0
+2024-12-04 10:06:30,814 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,814 - INFO - task UUID: af399f2b-a4f8-4fec-aca2-7c126ed989a5...
+2024-12-04 10:06:30,815 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,815 - INFO - number of orbitals:  33
+2024-12-04 10:06:30,815 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,815 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,815 - INFO - moving on ...
+2024-12-04 10:06:30,815 - INFO - task UUID: 819ff18a-5aad-46df-83ef-bd209e44936b...
+2024-12-04 10:06:30,816 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,816 - INFO - number of orbitals:  76
+2024-12-04 10:06:30,816 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,816 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,817 - INFO - moving on ...
+2024-12-04 10:06:30,817 - INFO - parsing ../problem_instances/problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
+2024-12-04 10:06:30,817 - INFO - problem_instance UUID: a8895776-3583-4884-fbc7-d6f9df21a7ac
+2024-12-04 10:06:30,817 - INFO - problem_instance short name: fe_red
+2024-12-04 10:06:30,817 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,817 - INFO - task UUID: 4970c526-817f-4c04-8d7e-797526d5948d...
+2024-12-04 10:06:30,817 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,817 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,817 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,818 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,819 - INFO - number of orbitals:  45
+2024-12-04 10:06:30,819 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,819 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,819 - INFO - moving on ...
+2024-12-04 10:06:30,819 - INFO - task UUID: d27fb590-4e90-4d5a-bdb8-37fbf22f528b...
+2024-12-04 10:06:30,819 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,819 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,819 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,820 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,820 - INFO - number of orbitals:  53
+2024-12-04 10:06:30,821 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,821 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,821 - INFO - moving on ...
+2024-12-04 10:06:30,821 - INFO - task UUID: a7cd2501-2f67-4fcd-b428-f6620f3596fe...
+2024-12-04 10:06:30,821 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,821 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,821 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,822 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,822 - INFO - number of orbitals:  58
+2024-12-04 10:06:30,822 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,822 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,822 - INFO - moving on ...
+2024-12-04 10:06:30,822 - INFO - task UUID: d3bcc63c-57ad-4346-8290-e36447186440...
+2024-12-04 10:06:30,822 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,823 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,823 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,824 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,824 - INFO - number of orbitals:  44
+2024-12-04 10:06:30,824 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,824 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,824 - INFO - moving on ...
+2024-12-04 10:06:30,824 - INFO - task UUID: 41907f9f-923d-49e3-80a9-519962110ae7...
+2024-12-04 10:06:30,824 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,824 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,824 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,825 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,826 - INFO - number of orbitals:  54
+2024-12-04 10:06:30,826 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,826 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,826 - INFO - moving on ...
+2024-12-04 10:06:30,826 - INFO - task UUID: ad9ceeaf-d7be-46b7-95a9-15bfd33f5022...
+2024-12-04 10:06:30,826 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,826 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,826 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,827 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,828 - INFO - number of orbitals:  55
+2024-12-04 10:06:30,828 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,828 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,828 - INFO - moving on ...
+2024-12-04 10:06:30,828 - INFO - task UUID: adecdd92-73c7-416d-90da-b7a3da7ed50b...
+2024-12-04 10:06:30,828 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,828 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,828 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,829 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,829 - INFO - number of orbitals:  44
+2024-12-04 10:06:30,829 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,830 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,830 - INFO - moving on ...
+2024-12-04 10:06:30,830 - INFO - task UUID: 03c70feb-49b8-4113-831a-05e3ae55c66b...
+2024-12-04 10:06:30,830 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,830 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,830 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,831 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,831 - INFO - number of orbitals:  54
+2024-12-04 10:06:30,831 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,831 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,831 - INFO - moving on ...
+2024-12-04 10:06:30,831 - INFO - task UUID: 0e936335-6370-4587-92f0-02eafaf650ed...
+2024-12-04 10:06:30,831 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,831 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,831 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,832 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,833 - INFO - number of orbitals:  55
+2024-12-04 10:06:30,833 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,833 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,833 - INFO - moving on ...
+2024-12-04 10:06:30,833 - INFO - parsing ../problem_instances/problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json
+2024-12-04 10:06:30,833 - INFO - problem_instance UUID: 67f72316-2262-44fb-8c0a-e159e1cd0cf0
+2024-12-04 10:06:30,833 - INFO - problem_instance short name: Sc_0
+2024-12-04 10:06:30,833 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,833 - INFO - task UUID: fb87d637-aaab-4e8f-8898-4ecca8bd0fe0...
+2024-12-04 10:06:30,834 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,834 - INFO - number of orbitals:  54
+2024-12-04 10:06:30,835 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,835 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,835 - INFO - moving on ...
+2024-12-04 10:06:30,835 - INFO - task UUID: 96c6a0d7-8a1e-4189-a934-833b80ade346...
+2024-12-04 10:06:30,836 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,836 - INFO - number of orbitals:  135
+2024-12-04 10:06:30,836 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,836 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,836 - INFO - moving on ...
+2024-12-04 10:06:30,836 - INFO - task UUID: dc1da839-0ccc-434c-bf9c-a3874ffc3b1c...
+2024-12-04 10:06:30,837 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,837 - INFO - number of orbitals:  88
+2024-12-04 10:06:30,837 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,837 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,837 - INFO - moving on ...
+2024-12-04 10:06:30,837 - INFO - parsing ../problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json
+2024-12-04 10:06:30,837 - INFO - problem_instance UUID: 7ca1486c-06a5-47c1-b8ab-eab491ffc68b
+2024-12-04 10:06:30,837 - INFO - problem_instance short name: c_h2_singlet_0
+2024-12-04 10:06:30,837 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,837 - INFO - task UUID: 5f0ac7ac-1dcc-46a6-bfa0-6e76c73a0bdd...
+2024-12-04 10:06:30,838 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,838 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,838 - INFO - number of supporting files: 2
+2024-12-04 10:06:30,838 - INFO - supporting data file UUID: 290cfb48-dbdd-4915-bbaf-b0bc69fa070c.
+2024-12-04 10:06:30,838 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz.
+2024-12-04 10:06:30,839 - INFO - assuming fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz is an FCIDUMP file.
+2024-12-04 10:06:30,848 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,849 - INFO - instance_data_object_uuid 290cfb48-dbdd-4915-bbaf-b0bc69fa070c is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,849 - INFO - supporting data file UUID: c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.
+2024-12-04 10:06:30,849 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk.
+2024-12-04 10:06:30,849 - INFO - assuming c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:30,849 - INFO - task UUID: 6a16e45d-545d-4827-9617-3c83fb323a97...
+2024-12-04 10:06:30,850 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,850 - INFO - number of orbitals:  115
+2024-12-04 10:06:30,850 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,850 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,850 - INFO - moving on ...
+2024-12-04 10:06:30,850 - INFO - task UUID: 8fa0ddcf-9b98-4144-8250-522f38c28b02...
+2024-12-04 10:06:30,851 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,851 - INFO - number of orbitals:  58
+2024-12-04 10:06:30,851 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,852 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,852 - INFO - moving on ...
+2024-12-04 10:06:30,852 - INFO - parsing ../problem_instances/problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json
+2024-12-04 10:06:30,852 - INFO - problem_instance UUID: f90280cc-c860-4ff1-a9ec-4841cec989f7
+2024-12-04 10:06:30,852 - INFO - problem_instance short name: c_s_0
+2024-12-04 10:06:30,852 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,852 - INFO - task UUID: 886855d3-f1a7-4004-a736-417360e81d0a...
+2024-12-04 10:06:30,853 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,853 - INFO - number of orbitals:  32
+2024-12-04 10:06:30,853 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,853 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,853 - INFO - moving on ...
+2024-12-04 10:06:30,853 - INFO - task UUID: 57830810-1133-4c19-9a19-30183dd86a9f...
+2024-12-04 10:06:30,854 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,854 - INFO - number of orbitals:  64
+2024-12-04 10:06:30,854 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,854 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,854 - INFO - moving on ...
+2024-12-04 10:06:30,854 - INFO - parsing ../problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json
+2024-12-04 10:06:30,854 - INFO - problem_instance UUID: 674b572a-3d6d-4418-8cc2-4755d90367ee
+2024-12-04 10:06:30,854 - INFO - problem_instance short name: h3_c_s_h_0
+2024-12-04 10:06:30,854 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,854 - INFO - task UUID: ff159145-fd97-486b-bf16-fc766b362ea3...
+2024-12-04 10:06:30,855 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,855 - INFO - number of orbitals:  52
+2024-12-04 10:06:30,856 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,856 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,856 - INFO - moving on ...
+2024-12-04 10:06:30,856 - INFO - parsing ../problem_instances/problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json
+2024-12-04 10:06:30,856 - INFO - problem_instance UUID: cc7044d7-28e0-4fe2-bd6b-c9c758da4776
+2024-12-04 10:06:30,856 - INFO - problem_instance short name: h2_o2_0
+2024-12-04 10:06:30,856 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,856 - INFO - task UUID: 85743547-31ba-48ff-b854-220e4b9b620f...
+2024-12-04 10:06:30,857 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,857 - INFO - number of orbitals:  38
+2024-12-04 10:06:30,857 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,857 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,857 - INFO - moving on ...
+2024-12-04 10:06:30,857 - INFO - task UUID: ae328238-7f54-43e2-bf9a-01c60563e578...
+2024-12-04 10:06:30,858 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,858 - INFO - number of orbitals:  88
+2024-12-04 10:06:30,858 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,858 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,858 - INFO - moving on ...
+2024-12-04 10:06:30,858 - INFO - parsing ../problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-04 10:06:30,858 - INFO - problem_instance UUID: 7437abf0-1394-47ce-9218-d181f1732112
+2024-12-04 10:06:30,858 - INFO - problem_instance short name: ScO_0
+2024-12-04 10:06:30,859 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,859 - INFO - task UUID: 9fa4fc3a-b0b9-4eaa-99ee-0469ae5a511d...
+2024-12-04 10:06:30,859 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,860 - INFO - number of orbitals:  76
+2024-12-04 10:06:30,860 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,860 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,860 - INFO - moving on ...
+2024-12-04 10:06:30,860 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
+2024-12-04 10:06:30,860 - INFO - problem_instance UUID: bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8
+2024-12-04 10:06:30,860 - INFO - problem_instance short name: planted_solution_0010
+2024-12-04 10:06:30,860 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,860 - INFO - task UUID: 7cc1ed5c-0dcb-4315-9e51-2ae94b5cdd02...
+2024-12-04 10:06:30,861 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,861 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,861 - INFO - number of supporting files: 1
+2024-12-04 10:06:30,861 - INFO - supporting data file UUID: eea867d0-285e-462d-94ab-15579c782be7.
+2024-12-04 10:06:30,861 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz.
+2024-12-04 10:06:30,861 - INFO - assuming fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz is an FCIDUMP file.
+2024-12-04 10:06:30,872 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,872 - INFO - instance_data_object_uuid eea867d0-285e-462d-94ab-15579c782be7 is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,872 - INFO - parsing ../problem_instances/problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json
+2024-12-04 10:06:30,872 - INFO - problem_instance UUID: 55d0ed82-0560-4448-8459-c2ba00654d9d
+2024-12-04 10:06:30,872 - INFO - problem_instance short name: FeO_0
+2024-12-04 10:06:30,872 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,872 - INFO - task UUID: b8344eb5-f574-4198-b917-8312240ba288...
+2024-12-04 10:06:30,873 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,874 - INFO - number of orbitals:  76
+2024-12-04 10:06:30,874 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,874 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,874 - INFO - moving on ...
+2024-12-04 10:06:30,874 - INFO - parsing ../problem_instances/problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json
+2024-12-04 10:06:30,874 - INFO - problem_instance UUID: 8846a90e-96cb-4bc3-ad06-5388212f728e
+2024-12-04 10:06:30,874 - INFO - problem_instance short name: h_c_n_0
+2024-12-04 10:06:30,874 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,874 - INFO - task UUID: 94db0c2c-89f6-4c3d-b886-a3a6a2bdad1d...
+2024-12-04 10:06:30,875 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,875 - INFO - number of orbitals:  33
+2024-12-04 10:06:30,875 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,875 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,875 - INFO - moving on ...
+2024-12-04 10:06:30,875 - INFO - task UUID: c5ef4702-fc8d-4168-b594-8d5872fdb523...
+2024-12-04 10:06:30,876 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,877 - INFO - number of orbitals:  74
+2024-12-04 10:06:30,877 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,877 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,877 - INFO - moving on ...
+2024-12-04 10:06:30,877 - INFO - parsing ../problem_instances/problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json
+2024-12-04 10:06:30,877 - INFO - problem_instance UUID: d5c7ab73-dfc1-499e-9027-601476004107
+2024-12-04 10:06:30,877 - INFO - problem_instance short name: Cu_1
+2024-12-04 10:06:30,877 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,877 - INFO - task UUID: 5f5fee92-5821-4d38-a54a-d204660f205f...
+2024-12-04 10:06:30,878 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,878 - INFO - number of orbitals:  54
+2024-12-04 10:06:30,878 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,878 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,878 - INFO - moving on ...
+2024-12-04 10:06:30,878 - INFO - task UUID: 1c7f5399-8982-4daf-81a5-7cef4e4588cc...
+2024-12-04 10:06:30,879 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,879 - INFO - number of orbitals:  88
+2024-12-04 10:06:30,879 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,879 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,879 - INFO - moving on ...
+2024-12-04 10:06:30,879 - INFO - parsing ../problem_instances/problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json
+2024-12-04 10:06:30,879 - INFO - problem_instance UUID: 9b8083ab-ea59-47db-894c-95a0d2ba3cb6
+2024-12-04 10:06:30,879 - INFO - problem_instance short name: h2_o_0
+2024-12-04 10:06:30,879 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,880 - INFO - task UUID: 80d75334-b878-41ec-99a8-b21277f3df60...
+2024-12-04 10:06:30,880 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,881 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,881 - INFO - number of supporting files: 2
+2024-12-04 10:06:30,881 - INFO - supporting data file UUID: 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.
+2024-12-04 10:06:30,881 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz.
+2024-12-04 10:06:30,881 - INFO - assuming fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz is an FCIDUMP file.
+2024-12-04 10:06:30,891 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,891 - INFO - instance_data_object_uuid 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17 is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,891 - INFO - supporting data file UUID: 3a9877c5-bdd8-42e6-82de-5017afd0758b.
+2024-12-04 10:06:30,891 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk.
+2024-12-04 10:06:30,891 - INFO - assuming h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:30,891 - INFO - task UUID: 5e576716-0df8-4712-8f03-ea1ac3808e35...
+2024-12-04 10:06:30,892 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,892 - INFO - number of orbitals:  115
+2024-12-04 10:06:30,892 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,892 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,893 - INFO - moving on ...
+2024-12-04 10:06:30,893 - INFO - task UUID: 4e395cc5-b5d2-4b82-95a2-1276262386c8...
+2024-12-04 10:06:30,894 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,894 - INFO - number of orbitals:  58
+2024-12-04 10:06:30,894 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,894 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,894 - INFO - moving on ...
+2024-12-04 10:06:30,894 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
+2024-12-04 10:06:30,894 - INFO - problem_instance UUID: e0adafc5-789e-43e6-8f9e-e718da28de3a
+2024-12-04 10:06:30,894 - INFO - problem_instance short name: planted_solution_0004
+2024-12-04 10:06:30,894 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,894 - INFO - task UUID: c9809448-2f3d-40d4-858d-6288a4703af4...
+2024-12-04 10:06:30,895 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,895 - INFO - number of orbitals:  70
+2024-12-04 10:06:30,895 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,895 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,895 - INFO - moving on ...
+2024-12-04 10:06:30,895 - INFO - parsing ../problem_instances/problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json
+2024-12-04 10:06:30,895 - INFO - problem_instance UUID: 11c8be98-d9c9-40ea-8d88-ea8c555028f6
+2024-12-04 10:06:30,895 - INFO - problem_instance short name: Mn_1
+2024-12-04 10:06:30,896 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,896 - INFO - task UUID: 9d82f7d4-165d-4499-8add-361a770d1d44...
+2024-12-04 10:06:30,896 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,897 - INFO - number of orbitals:  54
+2024-12-04 10:06:30,897 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,897 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,897 - INFO - moving on ...
+2024-12-04 10:06:30,897 - INFO - task UUID: 29eecba9-3d4d-4672-8b19-475f53b2f1be...
+2024-12-04 10:06:30,898 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,898 - INFO - number of orbitals:  88
+2024-12-04 10:06:30,898 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,898 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,898 - INFO - moving on ...
+2024-12-04 10:06:30,898 - INFO - parsing ../problem_instances/problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json
+2024-12-04 10:06:30,898 - INFO - problem_instance UUID: 9fbd9b4c-5ea9-4095-af7b-7d4491399e42
+2024-12-04 10:06:30,898 - INFO - problem_instance short name: c2_h4_0
+2024-12-04 10:06:30,898 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,898 - INFO - task UUID: 26423f2e-e3e1-4bbb-b2ff-52bdae87d65b...
+2024-12-04 10:06:30,899 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,899 - INFO - number of orbitals:  48
+2024-12-04 10:06:30,900 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,900 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,900 - INFO - moving on ...
+2024-12-04 10:06:30,900 - INFO - task UUID: 9757b7c2-d420-4ebb-8da7-38238951a5ca...
+2024-12-04 10:06:30,901 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,901 - INFO - number of orbitals:  116
+2024-12-04 10:06:30,901 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,901 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,901 - INFO - moving on ...
+2024-12-04 10:06:30,901 - INFO - parsing ../problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json
+2024-12-04 10:06:30,901 - INFO - problem_instance UUID: edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76
+2024-12-04 10:06:30,901 - INFO - problem_instance short name: na2_0
+2024-12-04 10:06:30,901 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,901 - INFO - task UUID: 4fb7e994-8e7a-4acd-86d4-bb52db824cfc...
+2024-12-04 10:06:30,902 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,902 - INFO - number of orbitals:  36
+2024-12-04 10:06:30,902 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,902 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,902 - INFO - moving on ...
+2024-12-04 10:06:30,902 - INFO - task UUID: f96de7fe-5c88-4083-8c48-72bc094cccfd...
+2024-12-04 10:06:30,903 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,904 - INFO - number of orbitals:  118
+2024-12-04 10:06:30,904 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,904 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,904 - INFO - moving on ...
+2024-12-04 10:06:30,904 - INFO - task UUID: 620e9ff4-07bf-4767-9237-d39aa659b8e5...
+2024-12-04 10:06:30,905 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,905 - INFO - number of orbitals:  68
+2024-12-04 10:06:30,905 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,905 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,905 - INFO - moving on ...
+2024-12-04 10:06:30,905 - INFO - parsing ../problem_instances/problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json
+2024-12-04 10:06:30,905 - INFO - problem_instance UUID: 127cfea5-8a7d-45a0-9012-949816a0b8d9
+2024-12-04 10:06:30,905 - INFO - problem_instance short name: n_h3_0
+2024-12-04 10:06:30,905 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,905 - INFO - task UUID: 77c3a92c-066c-4043-a4a1-5e8324014d0b...
+2024-12-04 10:06:30,906 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,907 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,907 - INFO - number of supporting files: 2
+2024-12-04 10:06:30,907 - INFO - supporting data file UUID: 9820e181-088a-4b00-8a14-8cafb952ccdd.
+2024-12-04 10:06:30,907 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz.
+2024-12-04 10:06:30,907 - INFO - assuming fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz is an FCIDUMP file.
+2024-12-04 10:06:30,917 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,917 - INFO - instance_data_object_uuid 9820e181-088a-4b00-8a14-8cafb952ccdd is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,917 - INFO - supporting data file UUID: e3cda046-ae0d-47d9-b012-7f1e5f632f71.
+2024-12-04 10:06:30,917 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk.
+2024-12-04 10:06:30,917 - INFO - assuming n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:30,917 - INFO - task UUID: 1094e868-f84e-403b-9b54-50802b1cdb60...
+2024-12-04 10:06:30,919 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,919 - INFO - number of orbitals:  72
+2024-12-04 10:06:30,919 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,919 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,919 - INFO - moving on ...
+2024-12-04 10:06:30,919 - INFO - parsing ../problem_instances/problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json
+2024-12-04 10:06:30,919 - INFO - problem_instance UUID: 9823b0dd-87b6-4793-9741-e8cbcf2b50c0
+2024-12-04 10:06:30,919 - INFO - problem_instance short name: Ti_1
+2024-12-04 10:06:30,919 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,919 - INFO - task UUID: 2cd76a23-0514-458a-b588-94e2d10564d3...
+2024-12-04 10:06:30,920 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,920 - INFO - number of orbitals:  54
+2024-12-04 10:06:30,920 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,920 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,920 - INFO - moving on ...
+2024-12-04 10:06:30,920 - INFO - task UUID: c7049602-5460-4277-8148-d9c66012f8f0...
+2024-12-04 10:06:30,922 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,922 - INFO - number of orbitals:  88
+2024-12-04 10:06:30,922 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,922 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,922 - INFO - moving on ...
+2024-12-04 10:06:30,922 - INFO - parsing ../problem_instances/problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json
+2024-12-04 10:06:30,922 - INFO - problem_instance UUID: 25fd617b-8e7f-4422-9e97-cc3f6b0d3876
+2024-12-04 10:06:30,922 - INFO - problem_instance short name: h2_c_o_0
+2024-12-04 10:06:30,922 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,922 - INFO - task UUID: d58cb72b-e144-4164-aec0-309aaef6394c...
+2024-12-04 10:06:30,923 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,923 - INFO - number of orbitals:  38
+2024-12-04 10:06:30,923 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,923 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,923 - INFO - moving on ...
+2024-12-04 10:06:30,923 - INFO - task UUID: ed09e1bf-40f3-4bf0-b9c7-7bb1990c5cae...
+2024-12-04 10:06:30,924 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,925 - INFO - number of orbitals:  88
+2024-12-04 10:06:30,925 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,925 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,925 - INFO - moving on ...
+2024-12-04 10:06:30,925 - INFO - parsing ../problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
+2024-12-04 10:06:30,925 - INFO - problem_instance UUID: dc8bdc56-5ebd-4996-6b81-81b1a06d8c76
+2024-12-04 10:06:30,925 - INFO - problem_instance short name: blue_dimer
+2024-12-04 10:06:30,925 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-04 10:06:30,925 - INFO - task UUID: 9da97ef6-4bad-4c82-8576-9b8e539a7ba8...
+2024-12-04 10:06:30,925 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,925 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,925 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,926 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,927 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,927 - INFO - number of supporting files: 1
+2024-12-04 10:06:30,927 - INFO - supporting data file UUID: 46967cfc-d867-40e8-bef0-9655c46cef29.
+2024-12-04 10:06:30,927 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz.
+2024-12-04 10:06:30,927 - INFO - assuming fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz is an FCIDUMP file.
+2024-12-04 10:06:30,938 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,938 - INFO - instance_data_object_uuid 46967cfc-d867-40e8-bef0-9655c46cef29 is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,938 - INFO - task UUID: f20db1b1-86e3-4ddf-96ff-a6d37f331935...
+2024-12-04 10:06:30,938 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,938 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,938 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,939 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,940 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,940 - INFO - number of supporting files: 1
+2024-12-04 10:06:30,940 - INFO - supporting data file UUID: 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.
+2024-12-04 10:06:30,940 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz.
+2024-12-04 10:06:30,940 - INFO - assuming fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz is an FCIDUMP file.
+2024-12-04 10:06:30,950 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,951 - INFO - instance_data_object_uuid 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5 is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,951 - INFO - task UUID: 742be33c-0982-4b06-b324-1d86242e28d9...
+2024-12-04 10:06:30,951 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,951 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,951 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,952 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,953 - INFO - number of orbitals:  34
+2024-12-04 10:06:30,953 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,953 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,953 - INFO - moving on ...
+2024-12-04 10:06:30,953 - INFO - task UUID: 3b49563d-948a-4ecb-84a0-d3c0c2c0d217...
+2024-12-04 10:06:30,953 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,953 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,953 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,954 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,955 - INFO - number of orbitals:  36
+2024-12-04 10:06:30,955 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,955 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,955 - INFO - moving on ...
+2024-12-04 10:06:30,955 - INFO - task UUID: 950da653-13ce-4cd7-95d8-5045ab03d4bc...
+2024-12-04 10:06:30,955 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,955 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,955 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,956 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,957 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,957 - INFO - number of supporting files: 1
+2024-12-04 10:06:30,957 - INFO - supporting data file UUID: a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.
+2024-12-04 10:06:30,957 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz.
+2024-12-04 10:06:30,957 - INFO - assuming fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz is an FCIDUMP file.
+2024-12-04 10:06:30,967 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,968 - INFO - instance_data_object_uuid a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,968 - INFO - task UUID: 13821f5c-78a6-485c-9006-a17a234cde9f...
+2024-12-04 10:06:30,968 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,968 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,968 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,969 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,970 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,970 - INFO - number of supporting files: 1
+2024-12-04 10:06:30,970 - INFO - supporting data file UUID: d9707874-28d5-48b6-824e-a2e6c8753437.
+2024-12-04 10:06:30,970 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz.
+2024-12-04 10:06:30,970 - INFO - assuming fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz is an FCIDUMP file.
+2024-12-04 10:06:30,981 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,981 - INFO - instance_data_object_uuid d9707874-28d5-48b6-824e-a2e6c8753437 is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,981 - INFO - task UUID: 765594e5-44ac-41a2-89a7-f2ac03536379...
+2024-12-04 10:06:30,981 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,981 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,981 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,982 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,983 - INFO - number of orbitals:  34
+2024-12-04 10:06:30,983 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,983 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,983 - INFO - moving on ...
+2024-12-04 10:06:30,983 - INFO - task UUID: 858b9683-fc6c-4ebe-8c33-27f0d848f24f...
+2024-12-04 10:06:30,983 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,983 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,983 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,984 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,985 - INFO - number of orbitals:  36
+2024-12-04 10:06:30,985 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:30,985 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:30,985 - INFO - moving on ...
+2024-12-04 10:06:30,985 - INFO - task UUID: 1a013e9f-7eab-4a1b-b486-1d9e2d99e754...
+2024-12-04 10:06:30,985 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,985 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,985 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,986 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:30,987 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:30,987 - INFO - number of supporting files: 1
+2024-12-04 10:06:30,987 - INFO - supporting data file UUID: 6bf3207c-664b-4ed3-8e74-82b42e277234.
+2024-12-04 10:06:30,987 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz.
+2024-12-04 10:06:30,987 - INFO - assuming fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz is an FCIDUMP file.
+2024-12-04 10:06:30,997 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:30,997 - INFO - instance_data_object_uuid 6bf3207c-664b-4ed3-8e74-82b42e277234 is already in the feature database.  Skipping it!
+2024-12-04 10:06:30,997 - INFO - task UUID: 001a0d11-165a-49c5-a334-643023029f40...
+2024-12-04 10:06:30,997 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:30,998 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:30,998 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:30,999 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,000 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,000 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,000 - INFO - supporting data file UUID: fb3ecfad-6450-423e-aa58-d5cddab6f0f6.
+2024-12-04 10:06:31,000 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz.
+2024-12-04 10:06:31,000 - INFO - assuming fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz is an FCIDUMP file.
+2024-12-04 10:06:31,010 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,010 - INFO - instance_data_object_uuid fb3ecfad-6450-423e-aa58-d5cddab6f0f6 is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,010 - INFO - task UUID: 1c9508e3-b9fe-44f1-ae58-c6339ef43f47...
+2024-12-04 10:06:31,010 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,010 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,010 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,012 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,012 - INFO - number of orbitals:  34
+2024-12-04 10:06:31,012 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:31,012 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,012 - INFO - moving on ...
+2024-12-04 10:06:31,012 - INFO - task UUID: 6713517a-ab65-4381-aae1-0839dcd6c1a0...
+2024-12-04 10:06:31,012 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,013 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,013 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,014 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,014 - INFO - number of orbitals:  36
+2024-12-04 10:06:31,014 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:31,014 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,014 - INFO - moving on ...
+2024-12-04 10:06:31,014 - INFO - parsing ../problem_instances/problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json
+2024-12-04 10:06:31,015 - INFO - problem_instance UUID: 0ca102a7-dad4-4d42-8c73-9acfa45378d7
+2024-12-04 10:06:31,015 - INFO - problem_instance short name: c2_h2_0
+2024-12-04 10:06:31,015 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,015 - INFO - task UUID: 2761e36e-f001-42af-8086-f507b5643ec8...
+2024-12-04 10:06:31,016 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,016 - INFO - number of orbitals:  38
+2024-12-04 10:06:31,016 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:31,016 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,016 - INFO - moving on ...
+2024-12-04 10:06:31,016 - INFO - task UUID: b1352b0c-aa96-4f58-a0e2-356d3c43c8a1...
+2024-12-04 10:06:31,017 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,017 - INFO - number of orbitals:  88
+2024-12-04 10:06:31,017 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:31,017 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,017 - INFO - moving on ...
+2024-12-04 10:06:31,017 - INFO - parsing ../problem_instances/problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json
+2024-12-04 10:06:31,017 - INFO - problem_instance UUID: 586ce6a9-1876-459e-9b6c-be8bb1c4d1a5
+2024-12-04 10:06:31,017 - INFO - problem_instance short name: h_cl_0
+2024-12-04 10:06:31,017 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,017 - INFO - task UUID: fa3bc2a8-8067-4088-909a-2ddfa655ebfb...
+2024-12-04 10:06:31,019 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,019 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,019 - INFO - number of supporting files: 2
+2024-12-04 10:06:31,019 - INFO - supporting data file UUID: 5373214f-f344-4bdb-8840-5acf3b4c07c2.
+2024-12-04 10:06:31,019 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz.
+2024-12-04 10:06:31,019 - INFO - assuming fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz is an FCIDUMP file.
+2024-12-04 10:06:31,031 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,032 - INFO - instance_data_object_uuid 5373214f-f344-4bdb-8840-5acf3b4c07c2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,032 - INFO - supporting data file UUID: 9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.
+2024-12-04 10:06:31,032 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk.
+2024-12-04 10:06:31,032 - INFO - assuming h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:31,032 - INFO - task UUID: 8f39fc4f-91dc-4f67-ab5c-00e8ffc866c4...
+2024-12-04 10:06:31,033 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,033 - INFO - number of orbitals:  89
+2024-12-04 10:06:31,034 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:31,034 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,034 - INFO - moving on ...
+2024-12-04 10:06:31,034 - INFO - task UUID: f0637f33-3c53-4f01-8cf7-cfd9c6f39a51...
+2024-12-04 10:06:31,035 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,035 - INFO - number of orbitals:  48
+2024-12-04 10:06:31,035 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:31,035 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,035 - INFO - moving on ...
+2024-12-04 10:06:31,035 - INFO - parsing ../problem_instances/problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json
+2024-12-04 10:06:31,035 - INFO - problem_instance UUID: 05abb33d-ecea-406f-8832-31a814b26dfd
+2024-12-04 10:06:31,035 - INFO - problem_instance short name: Fe_0
+2024-12-04 10:06:31,035 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,035 - INFO - task UUID: 5b8f4746-a08b-4ec5-92e2-ce55cc2fdb75...
+2024-12-04 10:06:31,036 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,036 - INFO - number of orbitals:  54
+2024-12-04 10:06:31,036 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:31,036 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,036 - INFO - moving on ...
+2024-12-04 10:06:31,036 - INFO - task UUID: c63f5f9b-ee73-4887-949b-dd1e74c31874...
+2024-12-04 10:06:31,037 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,038 - INFO - number of orbitals:  88
+2024-12-04 10:06:31,038 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:31,038 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,038 - INFO - moving on ...
+2024-12-04 10:06:31,038 - INFO - parsing ../problem_instances/problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json
+2024-12-04 10:06:31,038 - INFO - problem_instance UUID: d712afaf-6ec4-42d9-b5fd-1edee3ec1046
+2024-12-04 10:06:31,038 - INFO - problem_instance short name: O_1
+2024-12-04 10:06:31,038 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,038 - INFO - task UUID: 752966e5-7de7-4506-82ae-6b22cd54b1c1...
+2024-12-04 10:06:31,039 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,039 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,039 - INFO - number of supporting files: 2
+2024-12-04 10:06:31,039 - INFO - supporting data file UUID: 0767fb16-25bd-4f1c-b134-6b536191b36e.
+2024-12-04 10:06:31,039 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz.
+2024-12-04 10:06:31,039 - INFO - assuming fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz is an FCIDUMP file.
+2024-12-04 10:06:31,049 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,049 - INFO - instance_data_object_uuid 0767fb16-25bd-4f1c-b134-6b536191b36e is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,050 - INFO - supporting data file UUID: db942588-339b-4fb6-a293-f853ebb812d7.
+2024-12-04 10:06:31,050 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk.
+2024-12-04 10:06:31,050 - INFO - assuming O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:31,050 - INFO - task UUID: 64122cc6-e1bb-4c11-8d00-2189d27194f1...
+2024-12-04 10:06:31,051 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,051 - INFO - number of orbitals:  79
+2024-12-04 10:06:31,051 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:31,051 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,051 - INFO - moving on ...
+2024-12-04 10:06:31,051 - INFO - task UUID: f9bdbb3b-91b6-43f3-93ca-bef1e10d3835...
+2024-12-04 10:06:31,052 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,052 - INFO - number of orbitals:  45
+2024-12-04 10:06:31,052 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:31,052 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,052 - INFO - moving on ...
+2024-12-04 10:06:31,052 - INFO - parsing ../problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json
+2024-12-04 10:06:31,052 - INFO - problem_instance UUID: 3f141f05-532b-478d-b38a-2ae07baadc88
+2024-12-04 10:06:31,053 - INFO - problem_instance short name: na_cl_0
+2024-12-04 10:06:31,053 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,053 - INFO - task UUID: da831b60-89ce-4c01-96f9-c9f8a4512aab...
+2024-12-04 10:06:31,054 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,054 - INFO - number of orbitals:  36
+2024-12-04 10:06:31,054 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:31,054 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,054 - INFO - moving on ...
+2024-12-04 10:06:31,054 - INFO - task UUID: a2f9649f-0f47-4a5d-a6a7-b0bebc848797...
+2024-12-04 10:06:31,055 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,055 - INFO - number of orbitals:  118
+2024-12-04 10:06:31,055 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:31,055 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,055 - INFO - moving on ...
+2024-12-04 10:06:31,055 - INFO - task UUID: 01ec60f7-d38a-4c33-a498-659a388e10ee...
+2024-12-04 10:06:31,056 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,056 - INFO - number of orbitals:  68
+2024-12-04 10:06:31,056 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:31,057 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,057 - INFO - moving on ...
+2024-12-04 10:06:31,057 - INFO - parsing ../problem_instances/problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json
+2024-12-04 10:06:31,057 - INFO - problem_instance UUID: 162f41da-af43-427c-a8bc-ae9fa97ace95
+2024-12-04 10:06:31,057 - INFO - problem_instance short name: O_0
+2024-12-04 10:06:31,057 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,057 - INFO - task UUID: 402d5237-16a3-4eb8-8bd4-5dcf2cb14c36...
+2024-12-04 10:06:31,058 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,058 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,058 - INFO - number of supporting files: 2
+2024-12-04 10:06:31,058 - INFO - supporting data file UUID: c3e26bde-f8e2-4e34-a833-9176dc6c5d58.
+2024-12-04 10:06:31,058 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz.
+2024-12-04 10:06:31,058 - INFO - assuming fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz is an FCIDUMP file.
+2024-12-04 10:06:31,069 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,069 - INFO - instance_data_object_uuid c3e26bde-f8e2-4e34-a833-9176dc6c5d58 is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,069 - INFO - supporting data file UUID: ea4019d6-415e-4efd-8627-d973327ce19e.
+2024-12-04 10:06:31,069 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk.
+2024-12-04 10:06:31,069 - INFO - assuming O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:31,069 - INFO - task UUID: b4e88a1e-f05f-4ff7-bd91-b24a5073c6ca...
+2024-12-04 10:06:31,070 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,071 - INFO - number of orbitals:  79
+2024-12-04 10:06:31,071 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:31,071 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,071 - INFO - moving on ...
+2024-12-04 10:06:31,071 - INFO - task UUID: 85a3a8d6-f2c7-458c-bbc3-25fd76d9afc0...
+2024-12-04 10:06:31,072 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,072 - INFO - number of orbitals:  45
+2024-12-04 10:06:31,072 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:31,072 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,072 - INFO - moving on ...
+2024-12-04 10:06:31,072 - INFO - parsing ../problem_instances/problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json
+2024-12-04 10:06:31,072 - INFO - problem_instance UUID: 02a8c4e9-9d15-4742-b4cc-7f47f69da0e5
+2024-12-04 10:06:31,072 - INFO - problem_instance short name: Cr_1
+2024-12-04 10:06:31,072 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,072 - INFO - task UUID: b24b71b9-971a-4aca-9fc0-7198d16ca9ed...
+2024-12-04 10:06:31,073 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,074 - INFO - number of orbitals:  54
+2024-12-04 10:06:31,074 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:31,074 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,074 - INFO - moving on ...
+2024-12-04 10:06:31,074 - INFO - task UUID: e604a906-55fa-4b3f-bf17-c24a30312b84...
+2024-12-04 10:06:31,075 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,075 - INFO - number of orbitals:  135
+2024-12-04 10:06:31,075 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:31,075 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,075 - INFO - moving on ...
+2024-12-04 10:06:31,075 - INFO - task UUID: f4b120e9-acd0-4c7c-89e2-cc082f52f5cf...
+2024-12-04 10:06:31,076 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,076 - INFO - number of orbitals:  88
+2024-12-04 10:06:31,076 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:31,076 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,076 - INFO - moving on ...
+2024-12-04 10:06:31,076 - INFO - parsing ../problem_instances/problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json
+2024-12-04 10:06:31,076 - INFO - problem_instance UUID: 1d0b8322-24b3-407a-8246-07444bb020be
+2024-12-04 10:06:31,077 - INFO - problem_instance short name: s_o2_0
+2024-12-04 10:06:31,077 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,077 - INFO - task UUID: c7cd47fa-1bbd-4859-a0c8-3fd5c287c6db...
+2024-12-04 10:06:31,078 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,078 - INFO - number of orbitals:  46
+2024-12-04 10:06:31,078 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:31,078 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,078 - INFO - moving on ...
+2024-12-04 10:06:31,078 - INFO - task UUID: 84243fc5-4284-4393-bb1d-b73bf600eb26...
+2024-12-04 10:06:31,079 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,079 - INFO - number of orbitals:  94
+2024-12-04 10:06:31,079 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:31,079 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,079 - INFO - moving on ...
+2024-12-04 10:06:31,079 - INFO - parsing ../problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json
+2024-12-04 10:06:31,079 - INFO - problem_instance UUID: 3987b2dd-25bc-44e2-b516-dbc3f670a9c3
+2024-12-04 10:06:31,079 - INFO - problem_instance short name: c_o2_0
+2024-12-04 10:06:31,080 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,080 - INFO - task UUID: 615c9d78-2b84-4c7b-ab6b-ba05b188f50a...
+2024-12-04 10:06:31,081 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,081 - INFO - number of orbitals:  42
+2024-12-04 10:06:31,081 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:31,081 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,081 - INFO - moving on ...
+2024-12-04 10:06:31,081 - INFO - task UUID: a091c1a1-bde2-4a83-bf58-5010f7a8e1d4...
+2024-12-04 10:06:31,082 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,082 - INFO - number of orbitals:  90
+2024-12-04 10:06:31,082 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:31,082 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,082 - INFO - moving on ...
+2024-12-04 10:06:31,082 - INFO - parsing ../problem_instances/problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json
+2024-12-04 10:06:31,082 - INFO - problem_instance UUID: 2e61ba35-b6b0-42b5-b3e8-d25bd83145ba
+2024-12-04 10:06:31,082 - INFO - problem_instance short name: p2_0
+2024-12-04 10:06:31,082 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,082 - INFO - task UUID: 084acde0-d1c7-4721-aa45-acb4832e0998...
+2024-12-04 10:06:31,083 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,083 - INFO - number of orbitals:  36
+2024-12-04 10:06:31,083 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:31,084 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,084 - INFO - moving on ...
+2024-12-04 10:06:31,084 - INFO - task UUID: e61df0de-0a97-4204-9fb9-3995c30d7999...
+2024-12-04 10:06:31,085 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,085 - INFO - number of orbitals:  118
+2024-12-04 10:06:31,085 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:31,085 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,085 - INFO - moving on ...
+2024-12-04 10:06:31,085 - INFO - task UUID: 23a06c81-be81-4f88-98ab-9e7030c909ef...
+2024-12-04 10:06:31,086 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,086 - INFO - number of orbitals:  68
+2024-12-04 10:06:31,086 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:31,086 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,086 - INFO - moving on ...
+2024-12-04 10:06:31,086 - INFO - parsing ../problem_instances/problem_instance.ru_macho.b78a10f2-ce8a-43c0-69ec-4cf666d8e85c.json
+2024-12-04 10:06:31,086 - INFO - problem_instance UUID: b78a10f2-ce8a-43c0-69ec-4cf666d8e85c
+2024-12-04 10:06:31,086 - INFO - problem_instance short name: ru_macho
+2024-12-04 10:06:31,086 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,086 - INFO - task UUID: 4357d5bb-ed2b-466a-947b-e868afb81d3d...
+2024-12-04 10:06:31,086 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,087 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,087 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,088 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,088 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,088 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,088 - INFO - supporting data file UUID: 1dc29784-ab7f-45a1-9821-31fea4363d74.
+2024-12-04 10:06:31,088 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz.
+2024-12-04 10:06:31,088 - INFO - assuming fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz is an FCIDUMP file.
+2024-12-04 10:06:31,098 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,099 - INFO - instance_data_object_uuid 1dc29784-ab7f-45a1-9821-31fea4363d74 is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,099 - INFO - task UUID: b164af91-a758-445c-8e78-610ffd2ad795...
+2024-12-04 10:06:31,099 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,099 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,099 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,100 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,100 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,101 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,101 - INFO - supporting data file UUID: 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.
+2024-12-04 10:06:31,101 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz.
+2024-12-04 10:06:31,101 - INFO - assuming fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz is an FCIDUMP file.
+2024-12-04 10:06:31,111 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,111 - INFO - instance_data_object_uuid 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,111 - INFO - task UUID: 28bd4997-c04c-4914-9984-0101713041fe...
+2024-12-04 10:06:31,111 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,112 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,112 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,113 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,113 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,113 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,114 - INFO - supporting data file UUID: 587f69a8-4295-4d6d-811e-0eacfbc5f6dd.
+2024-12-04 10:06:31,114 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz.
+2024-12-04 10:06:31,114 - INFO - assuming fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz is an FCIDUMP file.
+2024-12-04 10:06:31,124 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,124 - INFO - instance_data_object_uuid 587f69a8-4295-4d6d-811e-0eacfbc5f6dd is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,124 - INFO - task UUID: dcf2b441-b297-4a89-ae18-5778ec2d674d...
+2024-12-04 10:06:31,124 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,124 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,124 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,126 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,126 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,126 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,126 - INFO - supporting data file UUID: 46aea10c-d57f-4133-9837-3c57d474d9a2.
+2024-12-04 10:06:31,126 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz.
+2024-12-04 10:06:31,126 - INFO - assuming fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz is an FCIDUMP file.
+2024-12-04 10:06:31,137 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,138 - INFO - instance_data_object_uuid 46aea10c-d57f-4133-9837-3c57d474d9a2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,138 - INFO - task UUID: 6346b7fe-a4a5-4b10-a79b-706d4339923e...
+2024-12-04 10:06:31,138 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,138 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,138 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,139 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,140 - INFO - number of orbitals:  33
+2024-12-04 10:06:31,140 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:31,140 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,140 - INFO - moving on ...
+2024-12-04 10:06:31,140 - INFO - task UUID: 68db6781-dd54-43c4-b667-7b754c4d5cdb...
+2024-12-04 10:06:31,140 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,140 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,140 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,141 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,142 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,142 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,142 - INFO - supporting data file UUID: 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.
+2024-12-04 10:06:31,142 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz.
+2024-12-04 10:06:31,142 - INFO - assuming fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz is an FCIDUMP file.
+2024-12-04 10:06:31,153 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,154 - INFO - instance_data_object_uuid 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7 is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,154 - INFO - task UUID: d3ecd428-ee03-4d8b-aa14-af4d935781ed...
+2024-12-04 10:06:31,154 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,154 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,154 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,155 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,156 - INFO - number of orbitals:  45
+2024-12-04 10:06:31,156 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:31,156 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,156 - INFO - moving on ...
+2024-12-04 10:06:31,156 - INFO - task UUID: 89253c8f-0f01-4046-a138-1bada22f0a6a...
+2024-12-04 10:06:31,156 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,156 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,156 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,157 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,158 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,158 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,158 - INFO - supporting data file UUID: d7bea809-6e34-49f8-8daf-8d728dd18268.
+2024-12-04 10:06:31,158 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz.
+2024-12-04 10:06:31,158 - INFO - assuming fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz is an FCIDUMP file.
+2024-12-04 10:06:31,173 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,174 - INFO - instance_data_object_uuid d7bea809-6e34-49f8-8daf-8d728dd18268 is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,174 - INFO - task UUID: 842d2152-2f91-4dce-b088-7ed26afb2381...
+2024-12-04 10:06:31,174 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,174 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,174 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,175 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,176 - INFO - number of orbitals:  42
+2024-12-04 10:06:31,176 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:31,176 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,176 - INFO - moving on ...
+2024-12-04 10:06:31,176 - INFO - parsing ../problem_instances/problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json
+2024-12-04 10:06:31,176 - INFO - problem_instance UUID: f1a6b508-75e8-4afb-9c81-fc61af11b523
+2024-12-04 10:06:31,176 - INFO - problem_instance short name: n2_h4_0
+2024-12-04 10:06:31,176 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,176 - INFO - task UUID: 828c931b-4d5a-486e-ba26-abb293c1ccef...
+2024-12-04 10:06:31,177 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,178 - INFO - number of orbitals:  48
+2024-12-04 10:06:31,178 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:31,178 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,178 - INFO - moving on ...
+2024-12-04 10:06:31,178 - INFO - parsing ../problem_instances/problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json
+2024-12-04 10:06:31,178 - INFO - problem_instance UUID: 18e1973e-d6cf-48d6-9ca4-c1af21ff7c98
+2024-12-04 10:06:31,178 - INFO - problem_instance short name: V_1
+2024-12-04 10:06:31,178 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,178 - INFO - task UUID: 6d0f8edd-507f-43d5-9960-9ad49532ee42...
+2024-12-04 10:06:31,179 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,179 - INFO - number of orbitals:  54
+2024-12-04 10:06:31,179 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:31,179 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,179 - INFO - moving on ...
+2024-12-04 10:06:31,179 - INFO - task UUID: 106deaf8-422f-4e06-bf25-6191abd6eecf...
+2024-12-04 10:06:31,180 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,181 - INFO - number of orbitals:  88
+2024-12-04 10:06:31,181 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:31,181 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,181 - INFO - moving on ...
+2024-12-04 10:06:31,181 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
+2024-12-04 10:06:31,181 - INFO - problem_instance UUID: 7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13
+2024-12-04 10:06:31,181 - INFO - problem_instance short name: planted_solution_0005
+2024-12-04 10:06:31,181 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,181 - INFO - task UUID: a41a284c-7baa-438e-9323-532091c7a78f...
+2024-12-04 10:06:31,182 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,182 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,182 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,182 - INFO - supporting data file UUID: 0ddeaaab-a6ef-436b-8189-290afa6408ea.
+2024-12-04 10:06:31,182 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz.
+2024-12-04 10:06:31,182 - INFO - assuming fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz is an FCIDUMP file.
+2024-12-04 10:06:31,192 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,193 - INFO - instance_data_object_uuid 0ddeaaab-a6ef-436b-8189-290afa6408ea is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,193 - INFO - parsing ../problem_instances/problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json
+2024-12-04 10:06:31,193 - INFO - problem_instance UUID: 68f1a091-8652-4095-ba31-56f0e02e27d3
+2024-12-04 10:06:31,193 - INFO - problem_instance short name: si_o_0
+2024-12-04 10:06:31,193 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,193 - INFO - task UUID: 88a6b9fd-e159-4059-9ee5-ba718fd624dc...
+2024-12-04 10:06:31,194 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,195 - INFO - number of orbitals:  32
+2024-12-04 10:06:31,195 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:31,195 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,195 - INFO - moving on ...
+2024-12-04 10:06:31,195 - INFO - task UUID: cca08104-f5f6-407f-9c62-faadc8f29bec...
+2024-12-04 10:06:31,196 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,196 - INFO - number of orbitals:  114
+2024-12-04 10:06:31,196 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:31,196 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,196 - INFO - moving on ...
+2024-12-04 10:06:31,196 - INFO - task UUID: 8aa559b0-3aae-4850-a2d7-14e037ce26c0...
+2024-12-04 10:06:31,197 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,197 - INFO - number of orbitals:  64
+2024-12-04 10:06:31,197 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:31,197 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,197 - INFO - moving on ...
+2024-12-04 10:06:31,197 - INFO - parsing ../problem_instances/problem_instance.ozone.9560107e-f1ad-4480-aa51-ef03edda6e19.json
+2024-12-04 10:06:31,197 - INFO - problem_instance UUID: 9560107e-f1ad-4480-aa51-ef03edda6e19
+2024-12-04 10:06:31,197 - INFO - problem_instance short name: ozone
+2024-12-04 10:06:31,197 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,197 - INFO - task UUID: 881f5275-83eb-470c-80fe-eebb7ced30e9...
+2024-12-04 10:06:31,197 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,198 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,198 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,199 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,199 - INFO - number of orbitals:  42
+2024-12-04 10:06:31,199 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:31,199 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,199 - INFO - moving on ...
+2024-12-04 10:06:31,199 - INFO - task UUID: e0de65ed-e45e-46e0-a57b-c6ad4efbdafe...
+2024-12-04 10:06:31,199 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,199 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,199 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,200 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,201 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,201 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,201 - INFO - supporting data file UUID: 598f7475-c056-4a46-8d20-5159c73e5d02.
+2024-12-04 10:06:31,201 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz.
+2024-12-04 10:06:31,201 - INFO - assuming FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz is an FCIDUMP file.
+2024-12-04 10:06:31,211 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,212 - INFO - instance_data_object_uuid 598f7475-c056-4a46-8d20-5159c73e5d02 is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,212 - INFO - task UUID: 6918e02b-1e04-40bf-a800-1c9ed100d261...
+2024-12-04 10:06:31,212 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,212 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,212 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,213 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,214 - INFO - number of orbitals:  90
+2024-12-04 10:06:31,214 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:31,214 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,214 - INFO - moving on ...
+2024-12-04 10:06:31,214 - INFO - task UUID: a2ad41b8-37bb-44e1-be3e-df1052952e9c...
+2024-12-04 10:06:31,214 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,214 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,214 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,215 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,216 - INFO - number of orbitals:  42
+2024-12-04 10:06:31,216 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:31,216 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,216 - INFO - moving on ...
+2024-12-04 10:06:31,216 - INFO - task UUID: b4968ccd-6711-4173-8f80-f16094b3e0cd...
+2024-12-04 10:06:31,216 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,216 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,216 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,217 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,217 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,217 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,217 - INFO - supporting data file UUID: 93698b08-3188-4961-b551-50ac2c1e62b3.
+2024-12-04 10:06:31,217 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz.
+2024-12-04 10:06:31,218 - INFO - assuming FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz is an FCIDUMP file.
+2024-12-04 10:06:31,227 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,228 - INFO - instance_data_object_uuid 93698b08-3188-4961-b551-50ac2c1e62b3 is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,228 - INFO - task UUID: ee2925f1-a302-4c21-b33c-5cb30b10270f...
+2024-12-04 10:06:31,228 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,228 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,228 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,229 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,229 - INFO - number of orbitals:  90
+2024-12-04 10:06:31,230 - INFO - too many orbitals!  we are only considering max_num_orbitals 30.
+2024-12-04 10:06:31,230 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,230 - INFO - moving on ...
+2024-12-04 10:06:31,230 - INFO - parsing ../problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json
+2024-12-04 10:06:31,230 - INFO - problem_instance UUID: e2212cdf-adef-454a-b218-05041d723c55
+2024-12-04 10:06:31,230 - INFO - problem_instance short name: MnO_0
+2024-12-04 10:06:31,230 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,230 - INFO - task UUID: f0ee8150-86e2-4f9e-ae35-95af38f3c69e...
+2024-12-04 10:06:31,231 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,231 - INFO - number of orbitals:  76
+2024-12-04 10:06:31,231 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,231 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,231 - INFO - moving on ...
+2024-12-04 10:06:31,231 - INFO - parsing ../problem_instances/problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json
+2024-12-04 10:06:31,231 - INFO - problem_instance UUID: f90280cc-c860-4ff1-a9ec-4841cec989f7
+2024-12-04 10:06:31,231 - INFO - problem_instance short name: c_s_0
+2024-12-04 10:06:31,231 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,231 - INFO - task UUID: 886855d3-f1a7-4004-a736-417360e81d0a...
+2024-12-04 10:06:31,232 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,233 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,233 - INFO - number of supporting files: 2
+2024-12-04 10:06:31,233 - INFO - supporting data file UUID: 1c5f7390-3d26-4730-addd-b0fbd7591169.
+2024-12-04 10:06:31,233 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz.
+2024-12-04 10:06:31,233 - INFO - assuming fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz is an FCIDUMP file.
+2024-12-04 10:06:31,242 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,243 - INFO - instance_data_object_uuid 1c5f7390-3d26-4730-addd-b0fbd7591169 is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,243 - INFO - supporting data file UUID: 402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.
+2024-12-04 10:06:31,243 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk.
+2024-12-04 10:06:31,243 - INFO - assuming c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:31,243 - INFO - task UUID: 57830810-1133-4c19-9a19-30183dd86a9f...
+2024-12-04 10:06:31,244 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,244 - INFO - number of orbitals:  64
+2024-12-04 10:06:31,244 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,244 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,244 - INFO - moving on ...
+2024-12-04 10:06:31,244 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
+2024-12-04 10:06:31,244 - INFO - problem_instance UUID: 42958a3e-8b35-4992-acd8-6711848066c1
+2024-12-04 10:06:31,244 - INFO - problem_instance short name: planted_solution_0006
+2024-12-04 10:06:31,244 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,245 - INFO - task UUID: d28f02ba-d43f-4df9-a01a-f1e8ac326e08...
+2024-12-04 10:06:31,246 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,246 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,246 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,246 - INFO - supporting data file UUID: a4b9a6bd-4479-44b2-b172-642f74396781.
+2024-12-04 10:06:31,246 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz.
+2024-12-04 10:06:31,246 - INFO - assuming fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz is an FCIDUMP file.
+2024-12-04 10:06:31,256 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,256 - INFO - instance_data_object_uuid a4b9a6bd-4479-44b2-b172-642f74396781 is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,256 - INFO - parsing ../problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json
+2024-12-04 10:06:31,256 - INFO - problem_instance UUID: b8fe08a4-82fe-4636-9812-b1e0666f95b5
+2024-12-04 10:06:31,256 - INFO - problem_instance short name: Cr_0
+2024-12-04 10:06:31,256 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,256 - INFO - task UUID: 5d85532e-9116-48a1-9810-7925c9ed9c57...
+2024-12-04 10:06:31,257 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,258 - INFO - number of orbitals:  54
+2024-12-04 10:06:31,258 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,258 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,258 - INFO - moving on ...
+2024-12-04 10:06:31,258 - INFO - task UUID: 35b59fd4-e046-4d69-ba52-4b94a7777ac3...
+2024-12-04 10:06:31,259 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,259 - INFO - number of orbitals:  88
+2024-12-04 10:06:31,259 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,259 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,259 - INFO - moving on ...
+2024-12-04 10:06:31,259 - INFO - parsing ../problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-04 10:06:31,259 - INFO - problem_instance UUID: c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7
+2024-12-04 10:06:31,259 - INFO - problem_instance short name: Sc_1
+2024-12-04 10:06:31,259 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,259 - INFO - task UUID: ca6f7678-0952-4fe4-83fe-c4455a682132...
+2024-12-04 10:06:31,260 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,260 - INFO - number of orbitals:  54
+2024-12-04 10:06:31,260 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,260 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,260 - INFO - moving on ...
+2024-12-04 10:06:31,260 - INFO - task UUID: 10119019-eea2-45c9-a748-e206780c4235...
+2024-12-04 10:06:31,261 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,261 - INFO - number of orbitals:  135
+2024-12-04 10:06:31,262 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,262 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,262 - INFO - moving on ...
+2024-12-04 10:06:31,262 - INFO - task UUID: 78d5e5ba-0b2c-4cfe-92c5-f1c749150015...
+2024-12-04 10:06:31,263 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,263 - INFO - number of orbitals:  88
+2024-12-04 10:06:31,263 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,263 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,263 - INFO - moving on ...
+2024-12-04 10:06:31,263 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
+2024-12-04 10:06:31,263 - INFO - problem_instance UUID: 3d3b9e8a-7842-4ca1-bd82-eddb9804972d
+2024-12-04 10:06:31,263 - INFO - problem_instance short name: planted_solution_0001
+2024-12-04 10:06:31,263 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,263 - INFO - task UUID: be3812d3-5975-4736-8a23-96d64e50e66a...
+2024-12-04 10:06:31,264 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,264 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,264 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,264 - INFO - supporting data file UUID: 3add17d8-cb86-4ae5-8474-96d272269d80.
+2024-12-04 10:06:31,264 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz.
+2024-12-04 10:06:31,264 - INFO - assuming fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz is an FCIDUMP file.
+2024-12-04 10:06:31,274 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,275 - INFO - instance_data_object_uuid 3add17d8-cb86-4ae5-8474-96d272269d80 is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,275 - INFO - parsing ../problem_instances/problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json
+2024-12-04 10:06:31,275 - INFO - problem_instance UUID: 55d0ed82-0560-4448-8459-c2ba00654d9d
+2024-12-04 10:06:31,275 - INFO - problem_instance short name: FeO_0
+2024-12-04 10:06:31,275 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,275 - INFO - task UUID: b8344eb5-f574-4198-b917-8312240ba288...
+2024-12-04 10:06:31,276 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,276 - INFO - number of orbitals:  76
+2024-12-04 10:06:31,277 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,277 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,277 - INFO - moving on ...
+2024-12-04 10:06:31,277 - INFO - parsing ../problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-04 10:06:31,277 - INFO - problem_instance UUID: 7437abf0-1394-47ce-9218-d181f1732112
+2024-12-04 10:06:31,277 - INFO - problem_instance short name: ScO_0
+2024-12-04 10:06:31,277 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,277 - INFO - task UUID: 9fa4fc3a-b0b9-4eaa-99ee-0469ae5a511d...
+2024-12-04 10:06:31,278 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,278 - INFO - number of orbitals:  76
+2024-12-04 10:06:31,278 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,278 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,278 - INFO - moving on ...
+2024-12-04 10:06:31,278 - INFO - parsing ../problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json
+2024-12-04 10:06:31,278 - INFO - problem_instance UUID: edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76
+2024-12-04 10:06:31,278 - INFO - problem_instance short name: na2_0
+2024-12-04 10:06:31,278 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,278 - INFO - task UUID: 4fb7e994-8e7a-4acd-86d4-bb52db824cfc...
+2024-12-04 10:06:31,279 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,280 - INFO - number of orbitals:  36
+2024-12-04 10:06:31,280 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,280 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,280 - INFO - moving on ...
+2024-12-04 10:06:31,280 - INFO - task UUID: f96de7fe-5c88-4083-8c48-72bc094cccfd...
+2024-12-04 10:06:31,281 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,281 - INFO - number of orbitals:  118
+2024-12-04 10:06:31,281 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,281 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,281 - INFO - moving on ...
+2024-12-04 10:06:31,281 - INFO - task UUID: 620e9ff4-07bf-4767-9237-d39aa659b8e5...
+2024-12-04 10:06:31,282 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,282 - INFO - number of orbitals:  68
+2024-12-04 10:06:31,282 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,282 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,282 - INFO - moving on ...
+2024-12-04 10:06:31,282 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
+2024-12-04 10:06:31,283 - INFO - problem_instance UUID: 7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13
+2024-12-04 10:06:31,283 - INFO - problem_instance short name: planted_solution_0005
+2024-12-04 10:06:31,283 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,283 - INFO - task UUID: a41a284c-7baa-438e-9323-532091c7a78f...
+2024-12-04 10:06:31,284 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,284 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,284 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,284 - INFO - supporting data file UUID: 0ddeaaab-a6ef-436b-8189-290afa6408ea.
+2024-12-04 10:06:31,284 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz.
+2024-12-04 10:06:31,284 - INFO - assuming fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz is an FCIDUMP file.
+2024-12-04 10:06:31,294 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,295 - INFO - instance_data_object_uuid 0ddeaaab-a6ef-436b-8189-290afa6408ea is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,295 - INFO - parsing ../problem_instances/problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json
+2024-12-04 10:06:31,295 - INFO - problem_instance UUID: 9bd9cde6-6daa-441a-984e-ae1c1c051e91
+2024-12-04 10:06:31,295 - INFO - problem_instance short name: n2_0
+2024-12-04 10:06:31,295 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,295 - INFO - task UUID: b9c35349-927d-47d5-8e0c-e054bbf4e4e0...
+2024-12-04 10:06:31,296 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,297 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,297 - INFO - number of supporting files: 2
+2024-12-04 10:06:31,297 - INFO - supporting data file UUID: 60c52c22-d27a-4544-8b9c-6022507611f9.
+2024-12-04 10:06:31,297 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz.
+2024-12-04 10:06:31,297 - INFO - assuming fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz is an FCIDUMP file.
+2024-12-04 10:06:31,307 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,308 - INFO - instance_data_object_uuid 60c52c22-d27a-4544-8b9c-6022507611f9 is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,308 - INFO - supporting data file UUID: a107e4ce-0b43-437a-8c59-c2c249d1798d.
+2024-12-04 10:06:31,308 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk.
+2024-12-04 10:06:31,308 - INFO - assuming n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:31,308 - INFO - task UUID: 9eed79e4-b195-4474-b280-fe9166a7a241...
+2024-12-04 10:06:31,309 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,309 - INFO - number of orbitals:  110
+2024-12-04 10:06:31,309 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,309 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,309 - INFO - moving on ...
+2024-12-04 10:06:31,309 - INFO - task UUID: 666185aa-b65d-4f73-8846-ae9693388d9d...
+2024-12-04 10:06:31,310 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,311 - INFO - number of orbitals:  60
+2024-12-04 10:06:31,311 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,311 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,311 - INFO - moving on ...
+2024-12-04 10:06:31,311 - INFO - parsing ../problem_instances/problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json
+2024-12-04 10:06:31,311 - INFO - problem_instance UUID: 1448d27d-bfa9-470f-a6c8-864a295b66f4
+2024-12-04 10:06:31,311 - INFO - problem_instance short name: Cu_0
+2024-12-04 10:06:31,311 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,311 - INFO - task UUID: 7f0518e8-e2c8-4912-8268-4de4cd504084...
+2024-12-04 10:06:31,312 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,312 - INFO - number of orbitals:  54
+2024-12-04 10:06:31,312 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,312 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,312 - INFO - moving on ...
+2024-12-04 10:06:31,312 - INFO - task UUID: 0f5171c4-cf55-4a82-99a2-c72edebce9c9...
+2024-12-04 10:06:31,313 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,313 - INFO - number of orbitals:  88
+2024-12-04 10:06:31,313 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,313 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,313 - INFO - moving on ...
+2024-12-04 10:06:31,314 - INFO - parsing ../problem_instances/problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json
+2024-12-04 10:06:31,314 - INFO - problem_instance UUID: 0c1dfb55-f021-409a-80b1-79c8c2908095
+2024-12-04 10:06:31,314 - INFO - problem_instance short name: si2_h6_0
+2024-12-04 10:06:31,314 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,314 - INFO - task UUID: 109f95c5-8561-458c-8f41-72be596b87e6...
+2024-12-04 10:06:31,315 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,315 - INFO - number of orbitals:  66
+2024-12-04 10:06:31,315 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,315 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,315 - INFO - moving on ...
+2024-12-04 10:06:31,315 - INFO - parsing ../problem_instances/problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json
+2024-12-04 10:06:31,315 - INFO - problem_instance UUID: 1d0b8322-24b3-407a-8246-07444bb020be
+2024-12-04 10:06:31,315 - INFO - problem_instance short name: s_o2_0
+2024-12-04 10:06:31,315 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,315 - INFO - task UUID: c7cd47fa-1bbd-4859-a0c8-3fd5c287c6db...
+2024-12-04 10:06:31,316 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,316 - INFO - number of orbitals:  46
+2024-12-04 10:06:31,316 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,316 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,316 - INFO - moving on ...
+2024-12-04 10:06:31,316 - INFO - task UUID: 84243fc5-4284-4393-bb1d-b73bf600eb26...
+2024-12-04 10:06:31,317 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,317 - INFO - number of orbitals:  94
+2024-12-04 10:06:31,317 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,318 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,318 - INFO - moving on ...
+2024-12-04 10:06:31,318 - INFO - parsing ../problem_instances/problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json
+2024-12-04 10:06:31,318 - INFO - problem_instance UUID: 33c9a058-7a67-454c-856c-2519ba55b44d
+2024-12-04 10:06:31,318 - INFO - problem_instance short name: Fe_1
+2024-12-04 10:06:31,318 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,318 - INFO - task UUID: a7e26b10-bd6b-457c-978e-9050f6529007...
+2024-12-04 10:06:31,319 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,319 - INFO - number of orbitals:  54
+2024-12-04 10:06:31,319 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,319 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,319 - INFO - moving on ...
+2024-12-04 10:06:31,319 - INFO - task UUID: 6ab8d16c-b8f3-4780-b278-dad81646ca8c...
+2024-12-04 10:06:31,320 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,320 - INFO - number of orbitals:  88
+2024-12-04 10:06:31,320 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,320 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,320 - INFO - moving on ...
+2024-12-04 10:06:31,320 - INFO - parsing ../problem_instances/problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json
+2024-12-04 10:06:31,321 - INFO - problem_instance UUID: 892e3341-7186-44c6-9a1a-20f270ddc8b8
+2024-12-04 10:06:31,321 - INFO - problem_instance short name: h_f_0
+2024-12-04 10:06:31,321 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,321 - INFO - task UUID: b59bd259-4941-4cec-bca5-e2795c35d8e0...
+2024-12-04 10:06:31,322 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,322 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,322 - INFO - number of supporting files: 2
+2024-12-04 10:06:31,322 - INFO - supporting data file UUID: b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.
+2024-12-04 10:06:31,322 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz.
+2024-12-04 10:06:31,322 - INFO - assuming fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz is an FCIDUMP file.
+2024-12-04 10:06:31,333 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,333 - INFO - instance_data_object_uuid b93a2eeb-79c3-4f98-8919-f5e0aaedcea7 is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,333 - INFO - supporting data file UUID: 3bb657ac-2131-4ee7-9859-9e4ff876245a.
+2024-12-04 10:06:31,333 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk.
+2024-12-04 10:06:31,334 - INFO - assuming h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:31,334 - INFO - task UUID: 9e3c577f-a25d-42f5-a809-61dfb63a52de...
+2024-12-04 10:06:31,335 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,335 - INFO - number of orbitals:  85
+2024-12-04 10:06:31,335 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,335 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,335 - INFO - moving on ...
+2024-12-04 10:06:31,335 - INFO - task UUID: daa86ad6-bda9-4d47-a50d-4ec34801bd82...
+2024-12-04 10:06:31,337 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,337 - INFO - number of orbitals:  44
+2024-12-04 10:06:31,337 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,337 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,337 - INFO - moving on ...
+2024-12-04 10:06:31,337 - INFO - parsing ../problem_instances/problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json
+2024-12-04 10:06:31,337 - INFO - problem_instance UUID: 3301a356-21a9-472b-8021-f02f4d2c9eec
+2024-12-04 10:06:31,337 - INFO - problem_instance short name: li2_0
+2024-12-04 10:06:31,337 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,337 - INFO - task UUID: e7d3b8bd-ff6c-44f6-8a9e-b9b75396cee0...
+2024-12-04 10:06:31,338 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,339 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,339 - INFO - number of supporting files: 2
+2024-12-04 10:06:31,339 - INFO - supporting data file UUID: 243670ee-2d2e-4d90-abc1-16938a04a80b.
+2024-12-04 10:06:31,339 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz.
+2024-12-04 10:06:31,339 - INFO - assuming fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz is an FCIDUMP file.
+2024-12-04 10:06:31,350 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,350 - INFO - instance_data_object_uuid 243670ee-2d2e-4d90-abc1-16938a04a80b is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,350 - INFO - supporting data file UUID: 948cb44e-e229-4be7-ba48-8ee73e042a6a.
+2024-12-04 10:06:31,350 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk.
+2024-12-04 10:06:31,351 - INFO - assuming li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:31,351 - INFO - task UUID: aaa24a30-ade6-44a6-b6aa-51bf54c31eef...
+2024-12-04 10:06:31,352 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,352 - INFO - number of orbitals:  110
+2024-12-04 10:06:31,352 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,352 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,352 - INFO - moving on ...
+2024-12-04 10:06:31,352 - INFO - task UUID: 410cd417-988a-4f7f-99ad-93dda7eacdcb...
+2024-12-04 10:06:31,354 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,354 - INFO - number of orbitals:  60
+2024-12-04 10:06:31,354 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,354 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,354 - INFO - moving on ...
+2024-12-04 10:06:31,354 - INFO - parsing ../problem_instances/problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
+2024-12-04 10:06:31,354 - INFO - problem_instance UUID: 664ec8e4-09d5-41cc-6266-ddb26219366f
+2024-12-04 10:06:31,354 - INFO - problem_instance short name: mo_n2
+2024-12-04 10:06:31,354 - INFO - contains 4 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,354 - INFO - task UUID: 00ba4917-d66a-4335-819f-43390dfc9929...
+2024-12-04 10:06:31,354 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,354 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,355 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,356 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,356 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,356 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,356 - INFO - supporting data file UUID: 23aa47ca-9afe-4086-bd97-75de310e033e.
+2024-12-04 10:06:31,356 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz.
+2024-12-04 10:06:31,356 - INFO - assuming fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz is an FCIDUMP file.
+2024-12-04 10:06:31,367 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,367 - INFO - instance_data_object_uuid 23aa47ca-9afe-4086-bd97-75de310e033e is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,367 - INFO - task UUID: b9cc699a-80f8-4280-9731-23dee4d5a6a5...
+2024-12-04 10:06:31,368 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,368 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,368 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,369 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,370 - INFO - number of orbitals:  46
+2024-12-04 10:06:31,370 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,370 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,370 - INFO - moving on ...
+2024-12-04 10:06:31,370 - INFO - task UUID: dfd78a05-437d-4667-88d7-7e2a3384b816...
+2024-12-04 10:06:31,370 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,370 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,370 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,371 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,372 - INFO - number of orbitals:  46
+2024-12-04 10:06:31,372 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,372 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,372 - INFO - moving on ...
+2024-12-04 10:06:31,372 - INFO - task UUID: 35c1aee4-4ef3-4e18-bc2a-377cf45e8fa1...
+2024-12-04 10:06:31,372 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,372 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,372 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,373 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,374 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,374 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,374 - INFO - supporting data file UUID: 77c12db8-c32e-4f88-8552-9762a0fff763.
+2024-12-04 10:06:31,374 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz.
+2024-12-04 10:06:31,374 - INFO - assuming fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz is an FCIDUMP file.
+2024-12-04 10:06:31,385 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,385 - INFO - instance_data_object_uuid 77c12db8-c32e-4f88-8552-9762a0fff763 is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,385 - INFO - parsing ../problem_instances/problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json
+2024-12-04 10:06:31,386 - INFO - problem_instance UUID: 5524b5e5-adba-4322-9808-69e75e4335b2
+2024-12-04 10:06:31,386 - INFO - problem_instance short name: h3_c_o_h_0
+2024-12-04 10:06:31,386 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,386 - INFO - task UUID: fc3586af-0290-4a4a-81e1-422a1d331a09...
+2024-12-04 10:06:31,387 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,387 - INFO - number of orbitals:  48
+2024-12-04 10:06:31,387 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,387 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,387 - INFO - moving on ...
+2024-12-04 10:06:31,387 - INFO - task UUID: 7ecc9a42-2b18-4179-81ec-583598fa579b...
+2024-12-04 10:06:31,388 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,388 - INFO - number of orbitals:  116
+2024-12-04 10:06:31,388 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,389 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,389 - INFO - moving on ...
+2024-12-04 10:06:31,389 - INFO - parsing ../problem_instances/problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json
+2024-12-04 10:06:31,389 - INFO - problem_instance UUID: bc202949-d76c-4962-b937-5c12b298b8b4
+2024-12-04 10:06:31,389 - INFO - problem_instance short name: Mn_0
+2024-12-04 10:06:31,389 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,389 - INFO - task UUID: 289f5dfe-e6d5-48a3-a6ae-25088321d3c6...
+2024-12-04 10:06:31,390 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,390 - INFO - number of orbitals:  54
+2024-12-04 10:06:31,390 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,390 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,390 - INFO - moving on ...
+2024-12-04 10:06:31,390 - INFO - task UUID: 24f12fad-130e-44fc-8b07-bc26c5a3d878...
+2024-12-04 10:06:31,391 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,391 - INFO - number of orbitals:  88
+2024-12-04 10:06:31,391 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,391 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,392 - INFO - moving on ...
+2024-12-04 10:06:31,392 - INFO - parsing ../problem_instances/problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json
+2024-12-04 10:06:31,392 - INFO - problem_instance UUID: 18e1973e-d6cf-48d6-9ca4-c1af21ff7c98
+2024-12-04 10:06:31,392 - INFO - problem_instance short name: V_1
+2024-12-04 10:06:31,392 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,392 - INFO - task UUID: 6d0f8edd-507f-43d5-9960-9ad49532ee42...
+2024-12-04 10:06:31,393 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,393 - INFO - number of orbitals:  54
+2024-12-04 10:06:31,393 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,393 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,393 - INFO - moving on ...
+2024-12-04 10:06:31,393 - INFO - task UUID: 106deaf8-422f-4e06-bf25-6191abd6eecf...
+2024-12-04 10:06:31,394 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,394 - INFO - number of orbitals:  88
+2024-12-04 10:06:31,394 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,394 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,394 - INFO - moving on ...
+2024-12-04 10:06:31,394 - INFO - parsing ../problem_instances/problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json
+2024-12-04 10:06:31,395 - INFO - problem_instance UUID: ea2e13c5-6d80-466e-bd6b-6289e10ed82b
+2024-12-04 10:06:31,395 - INFO - problem_instance short name: h_o_cl_0
+2024-12-04 10:06:31,395 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,395 - INFO - task UUID: bd44e482-057d-42c3-a052-cbd952fa8025...
+2024-12-04 10:06:31,396 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,396 - INFO - number of orbitals:  37
+2024-12-04 10:06:31,396 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,396 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,396 - INFO - moving on ...
+2024-12-04 10:06:31,396 - INFO - task UUID: fea4b4a2-64a1-45c3-a760-83aec702bdca...
+2024-12-04 10:06:31,397 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,397 - INFO - number of orbitals:  78
+2024-12-04 10:06:31,397 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,397 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,397 - INFO - moving on ...
+2024-12-04 10:06:31,397 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
+2024-12-04 10:06:31,397 - INFO - problem_instance UUID: 00043d56-ed63-4266-907c-99c95c51b9db
+2024-12-04 10:06:31,397 - INFO - problem_instance short name: planted_solution_0002
+2024-12-04 10:06:31,397 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,397 - INFO - task UUID: 0deae366-42de-4081-914d-db85c6b47168...
+2024-12-04 10:06:31,398 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,398 - INFO - number of orbitals:  69
+2024-12-04 10:06:31,399 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,399 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,399 - INFO - moving on ...
+2024-12-04 10:06:31,399 - INFO - parsing ../problem_instances/problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json
+2024-12-04 10:06:31,399 - INFO - problem_instance UUID: c1e4c7dd-2dc4-4dd0-889d-fb34f602965a
+2024-12-04 10:06:31,399 - INFO - problem_instance short name: Ti_0
+2024-12-04 10:06:31,399 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,399 - INFO - task UUID: ab61c91a-68ea-401f-a3ad-392e83ee802e...
+2024-12-04 10:06:31,400 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,400 - INFO - number of orbitals:  54
+2024-12-04 10:06:31,400 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,400 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,400 - INFO - moving on ...
+2024-12-04 10:06:31,400 - INFO - task UUID: 0c023ffe-8453-4f5f-b29e-7863589fb191...
+2024-12-04 10:06:31,401 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,401 - INFO - number of orbitals:  88
+2024-12-04 10:06:31,401 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,401 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,401 - INFO - moving on ...
+2024-12-04 10:06:31,401 - INFO - parsing ../problem_instances/problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json
+2024-12-04 10:06:31,402 - INFO - problem_instance UUID: 6d355019-13aa-41fc-a530-31d5f968ba22
+2024-12-04 10:06:31,402 - INFO - problem_instance short name: li_h_0
+2024-12-04 10:06:31,402 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,402 - INFO - task UUID: 92917287-d937-410c-bb70-c1f34224fab7...
+2024-12-04 10:06:31,403 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,403 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,403 - INFO - number of supporting files: 2
+2024-12-04 10:06:31,403 - INFO - supporting data file UUID: 9c6f0876-5690-4391-a98c-0347d111257e.
+2024-12-04 10:06:31,403 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz.
+2024-12-04 10:06:31,403 - INFO - assuming fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz is an FCIDUMP file.
+2024-12-04 10:06:31,413 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,413 - INFO - instance_data_object_uuid 9c6f0876-5690-4391-a98c-0347d111257e is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,413 - INFO - supporting data file UUID: 0be93350-ebd5-4fd0-bbbe-029a7cc7681b.
+2024-12-04 10:06:31,413 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk.
+2024-12-04 10:06:31,413 - INFO - assuming li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:31,413 - INFO - task UUID: 13b4bdcc-1cef-419a-92b1-156febff71d4...
+2024-12-04 10:06:31,414 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,415 - INFO - number of orbitals:  85
+2024-12-04 10:06:31,415 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,415 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,415 - INFO - moving on ...
+2024-12-04 10:06:31,415 - INFO - task UUID: d15db194-aa2d-4de9-8f86-fcffeb82f38b...
+2024-12-04 10:06:31,416 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,416 - INFO - number of orbitals:  44
+2024-12-04 10:06:31,416 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,416 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,416 - INFO - moving on ...
+2024-12-04 10:06:31,416 - INFO - parsing ../problem_instances/problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
+2024-12-04 10:06:31,417 - INFO - problem_instance UUID: 8a3787cc-d3d0-42a8-d9a9-7de2aed45208
+2024-12-04 10:06:31,417 - INFO - problem_instance short name: mo_n2_pincer
+2024-12-04 10:06:31,417 - INFO - contains 16 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,417 - INFO - task UUID: aaae8d93-cb88-41ee-8f11-c70cc9b0d7fb...
+2024-12-04 10:06:31,417 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,417 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,417 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,418 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,418 - INFO - number of orbitals:  55
+2024-12-04 10:06:31,419 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,419 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,419 - INFO - moving on ...
+2024-12-04 10:06:31,419 - INFO - task UUID: 5547bb48-fac6-4426-91ad-c4853ce421aa...
+2024-12-04 10:06:31,419 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,419 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,419 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,420 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,420 - INFO - number of orbitals:  70
+2024-12-04 10:06:31,420 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,420 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,420 - INFO - moving on ...
+2024-12-04 10:06:31,420 - INFO - task UUID: db75bf65-181b-40c2-b978-26453437c2b0...
+2024-12-04 10:06:31,420 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,421 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,421 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,422 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,422 - INFO - number of orbitals:  55
+2024-12-04 10:06:31,422 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,422 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,422 - INFO - moving on ...
+2024-12-04 10:06:31,422 - INFO - task UUID: ab482d50-9a85-48d9-aa17-83dcbb38614b...
+2024-12-04 10:06:31,422 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,422 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,422 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,423 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,424 - INFO - number of orbitals:  69
+2024-12-04 10:06:31,424 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,424 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,424 - INFO - moving on ...
+2024-12-04 10:06:31,424 - INFO - task UUID: b628f4be-582f-4f23-96eb-c8b9e0005e4a...
+2024-12-04 10:06:31,424 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,424 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,424 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,425 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,426 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,426 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,426 - INFO - supporting data file UUID: 3527a125-6e74-4df9-a9ac-ebba7d8b84ff.
+2024-12-04 10:06:31,426 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz.
+2024-12-04 10:06:31,426 - INFO - assuming fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz is an FCIDUMP file.
+2024-12-04 10:06:31,436 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,436 - INFO - instance_data_object_uuid 3527a125-6e74-4df9-a9ac-ebba7d8b84ff is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,437 - INFO - task UUID: c436c481-00d1-49ec-8d0e-0a5e83a8df19...
+2024-12-04 10:06:31,437 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,437 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,437 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,438 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,438 - INFO - number of orbitals:  45
+2024-12-04 10:06:31,439 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,439 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,439 - INFO - moving on ...
+2024-12-04 10:06:31,439 - INFO - task UUID: 349e9cbe-d675-411f-b6b8-be846c27902c...
+2024-12-04 10:06:31,439 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,439 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,439 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,440 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,440 - INFO - number of orbitals:  55
+2024-12-04 10:06:31,440 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,440 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,441 - INFO - moving on ...
+2024-12-04 10:06:31,441 - INFO - task UUID: 3eccbccf-e84a-44b9-b775-cef772cd84f0...
+2024-12-04 10:06:31,441 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,441 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,441 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,442 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,442 - INFO - number of orbitals:  69
+2024-12-04 10:06:31,442 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,442 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,442 - INFO - moving on ...
+2024-12-04 10:06:31,442 - INFO - task UUID: 4c240146-6b8b-4fa5-88e4-41cbd39c8ac3...
+2024-12-04 10:06:31,443 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,443 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,443 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,444 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,444 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,444 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,444 - INFO - supporting data file UUID: b96f67e6-fafe-4ccd-ac6f-67afb52f3835.
+2024-12-04 10:06:31,444 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz.
+2024-12-04 10:06:31,444 - INFO - assuming fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz is an FCIDUMP file.
+2024-12-04 10:06:31,454 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,455 - INFO - instance_data_object_uuid b96f67e6-fafe-4ccd-ac6f-67afb52f3835 is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,455 - INFO - task UUID: c582e543-075c-4fa1-b189-5e7455286d82...
+2024-12-04 10:06:31,455 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,455 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,455 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,456 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,457 - INFO - number of orbitals:  45
+2024-12-04 10:06:31,457 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,457 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,457 - INFO - moving on ...
+2024-12-04 10:06:31,457 - INFO - task UUID: 3fa3940d-8a68-44ae-9223-7346404651e6...
+2024-12-04 10:06:31,457 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,457 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,457 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,458 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,459 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,459 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,459 - INFO - supporting data file UUID: bed1771c-394c-44e6-93e3-ca41732326d2.
+2024-12-04 10:06:31,459 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz.
+2024-12-04 10:06:31,459 - INFO - assuming fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz is an FCIDUMP file.
+2024-12-04 10:06:31,469 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,470 - INFO - instance_data_object_uuid bed1771c-394c-44e6-93e3-ca41732326d2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,470 - INFO - task UUID: eadd62e9-ee3d-4193-94de-7735a529edce...
+2024-12-04 10:06:31,470 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,470 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,470 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,471 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,472 - INFO - number of orbitals:  45
+2024-12-04 10:06:31,472 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,472 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,472 - INFO - moving on ...
+2024-12-04 10:06:31,472 - INFO - task UUID: b900c4a3-fe87-4df7-96b7-2767ccdc1d56...
+2024-12-04 10:06:31,472 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,472 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,472 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,473 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,474 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,474 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,474 - INFO - supporting data file UUID: e03635b0-a537-4a58-9f3e-c7114715e47d.
+2024-12-04 10:06:31,474 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz.
+2024-12-04 10:06:31,474 - INFO - assuming fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz is an FCIDUMP file.
+2024-12-04 10:06:31,484 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,485 - INFO - instance_data_object_uuid e03635b0-a537-4a58-9f3e-c7114715e47d is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,485 - INFO - task UUID: 7fc4c1d7-3469-40a3-9cd8-4354b6acf01d...
+2024-12-04 10:06:31,485 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,485 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,485 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,486 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,487 - INFO - number of orbitals:  45
+2024-12-04 10:06:31,487 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,487 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,487 - INFO - moving on ...
+2024-12-04 10:06:31,487 - INFO - task UUID: 09b81c3d-aee1-4bc3-98ce-a72da477b108...
+2024-12-04 10:06:31,487 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,487 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,487 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,488 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,489 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,489 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,489 - INFO - supporting data file UUID: e701d53e-63fe-47f1-b727-39457c9207e6.
+2024-12-04 10:06:31,489 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz.
+2024-12-04 10:06:31,489 - INFO - assuming fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz is an FCIDUMP file.
+2024-12-04 10:06:31,499 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,500 - INFO - instance_data_object_uuid e701d53e-63fe-47f1-b727-39457c9207e6 is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,500 - INFO - task UUID: 87d59f7c-e397-42dc-aa6e-00200d8697aa...
+2024-12-04 10:06:31,500 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,500 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,500 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,501 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,502 - INFO - number of orbitals:  39
+2024-12-04 10:06:31,502 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,502 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,502 - INFO - moving on ...
+2024-12-04 10:06:31,502 - INFO - parsing ../problem_instances/problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json
+2024-12-04 10:06:31,502 - INFO - problem_instance UUID: 127cfea5-8a7d-45a0-9012-949816a0b8d9
+2024-12-04 10:06:31,502 - INFO - problem_instance short name: n_h3_0
+2024-12-04 10:06:31,502 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,502 - INFO - task UUID: 77c3a92c-066c-4043-a4a1-5e8324014d0b...
+2024-12-04 10:06:31,504 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,504 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,504 - INFO - number of supporting files: 2
+2024-12-04 10:06:31,504 - INFO - supporting data file UUID: 9820e181-088a-4b00-8a14-8cafb952ccdd.
+2024-12-04 10:06:31,504 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz.
+2024-12-04 10:06:31,504 - INFO - assuming fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz is an FCIDUMP file.
+2024-12-04 10:06:31,514 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,515 - INFO - instance_data_object_uuid 9820e181-088a-4b00-8a14-8cafb952ccdd is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,515 - INFO - supporting data file UUID: e3cda046-ae0d-47d9-b012-7f1e5f632f71.
+2024-12-04 10:06:31,515 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk.
+2024-12-04 10:06:31,515 - INFO - assuming n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:31,515 - INFO - task UUID: 1094e868-f84e-403b-9b54-50802b1cdb60...
+2024-12-04 10:06:31,516 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,516 - INFO - number of orbitals:  72
+2024-12-04 10:06:31,516 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,516 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,516 - INFO - moving on ...
+2024-12-04 10:06:31,516 - INFO - parsing ../problem_instances/problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json
+2024-12-04 10:06:31,517 - INFO - problem_instance UUID: e3e78b41-577d-4536-a63f-7e968eeb6493
+2024-12-04 10:06:31,517 - INFO - problem_instance short name: f2_0
+2024-12-04 10:06:31,517 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,517 - INFO - task UUID: 94fc2317-29af-43a1-aaec-dade9850ca27...
+2024-12-04 10:06:31,518 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,518 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,518 - INFO - number of supporting files: 2
+2024-12-04 10:06:31,518 - INFO - supporting data file UUID: ac269a87-2bc4-458e-8f4a-64f524c77044.
+2024-12-04 10:06:31,518 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz.
+2024-12-04 10:06:31,518 - INFO - assuming fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz is an FCIDUMP file.
+2024-12-04 10:06:31,528 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,528 - INFO - instance_data_object_uuid ac269a87-2bc4-458e-8f4a-64f524c77044 is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,529 - INFO - supporting data file UUID: 6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.
+2024-12-04 10:06:31,529 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk.
+2024-12-04 10:06:31,529 - INFO - assuming f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:31,529 - INFO - task UUID: fa8e83f2-cec5-4609-9b77-d713608a6b53...
+2024-12-04 10:06:31,530 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,530 - INFO - number of orbitals:  110
+2024-12-04 10:06:31,530 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,530 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,530 - INFO - moving on ...
+2024-12-04 10:06:31,530 - INFO - task UUID: 3fb371ad-c738-40ae-b9ae-80e5bce8f2ac...
+2024-12-04 10:06:31,531 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,531 - INFO - number of orbitals:  60
+2024-12-04 10:06:31,531 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,531 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,531 - INFO - moving on ...
+2024-12-04 10:06:31,531 - INFO - parsing ../problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-04 10:06:31,532 - INFO - problem_instance UUID: 0e393c20-3915-42b9-a8aa-29bf53548269
+2024-12-04 10:06:31,532 - INFO - problem_instance short name: cl2_0
+2024-12-04 10:06:31,532 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,532 - INFO - task UUID: c01649e2-8c5c-4827-a037-1ede2159e558...
+2024-12-04 10:06:31,533 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,533 - INFO - number of orbitals:  36
+2024-12-04 10:06:31,533 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,533 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,533 - INFO - moving on ...
+2024-12-04 10:06:31,533 - INFO - task UUID: 214bb702-d7bc-4141-8cf3-f6979ba0f67a...
+2024-12-04 10:06:31,534 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,534 - INFO - number of orbitals:  118
+2024-12-04 10:06:31,534 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,534 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,534 - INFO - moving on ...
+2024-12-04 10:06:31,534 - INFO - task UUID: 35e4c771-0f4f-4413-b42f-132f1e606cb0...
+2024-12-04 10:06:31,535 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,535 - INFO - number of orbitals:  68
+2024-12-04 10:06:31,535 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,535 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,535 - INFO - moving on ...
+2024-12-04 10:06:31,535 - INFO - parsing ../problem_instances/problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json
+2024-12-04 10:06:31,536 - INFO - problem_instance UUID: 886ad5bf-d487-48c8-b08c-c9f82b84ed5d
+2024-12-04 10:06:31,536 - INFO - problem_instance short name: CuO_0
+2024-12-04 10:06:31,536 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,536 - INFO - task UUID: 37e1f17b-384d-423d-860b-c75b9dcff951...
+2024-12-04 10:06:31,537 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,537 - INFO - number of orbitals:  76
+2024-12-04 10:06:31,537 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,537 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,537 - INFO - moving on ...
+2024-12-04 10:06:31,537 - INFO - parsing ../problem_instances/problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json
+2024-12-04 10:06:31,537 - INFO - problem_instance UUID: 162f41da-af43-427c-a8bc-ae9fa97ace95
+2024-12-04 10:06:31,537 - INFO - problem_instance short name: O_0
+2024-12-04 10:06:31,537 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,537 - INFO - task UUID: 402d5237-16a3-4eb8-8bd4-5dcf2cb14c36...
+2024-12-04 10:06:31,538 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,538 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,538 - INFO - number of supporting files: 2
+2024-12-04 10:06:31,538 - INFO - supporting data file UUID: c3e26bde-f8e2-4e34-a833-9176dc6c5d58.
+2024-12-04 10:06:31,538 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz.
+2024-12-04 10:06:31,538 - INFO - assuming fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz is an FCIDUMP file.
+2024-12-04 10:06:31,549 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,549 - INFO - instance_data_object_uuid c3e26bde-f8e2-4e34-a833-9176dc6c5d58 is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,550 - INFO - supporting data file UUID: ea4019d6-415e-4efd-8627-d973327ce19e.
+2024-12-04 10:06:31,550 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk.
+2024-12-04 10:06:31,550 - INFO - assuming O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:31,550 - INFO - task UUID: b4e88a1e-f05f-4ff7-bd91-b24a5073c6ca...
+2024-12-04 10:06:31,551 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,551 - INFO - number of orbitals:  79
+2024-12-04 10:06:31,551 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,551 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,551 - INFO - moving on ...
+2024-12-04 10:06:31,551 - INFO - task UUID: 85a3a8d6-f2c7-458c-bbc3-25fd76d9afc0...
+2024-12-04 10:06:31,552 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,552 - INFO - number of orbitals:  45
+2024-12-04 10:06:31,552 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,552 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,552 - INFO - moving on ...
+2024-12-04 10:06:31,552 - INFO - parsing ../problem_instances/problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json
+2024-12-04 10:06:31,553 - INFO - problem_instance UUID: 2e61ba35-b6b0-42b5-b3e8-d25bd83145ba
+2024-12-04 10:06:31,553 - INFO - problem_instance short name: p2_0
+2024-12-04 10:06:31,553 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,553 - INFO - task UUID: 084acde0-d1c7-4721-aa45-acb4832e0998...
+2024-12-04 10:06:31,554 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,554 - INFO - number of orbitals:  36
+2024-12-04 10:06:31,554 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,554 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,554 - INFO - moving on ...
+2024-12-04 10:06:31,554 - INFO - task UUID: e61df0de-0a97-4204-9fb9-3995c30d7999...
+2024-12-04 10:06:31,555 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,555 - INFO - number of orbitals:  118
+2024-12-04 10:06:31,555 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,555 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,555 - INFO - moving on ...
+2024-12-04 10:06:31,555 - INFO - task UUID: 23a06c81-be81-4f88-98ab-9e7030c909ef...
+2024-12-04 10:06:31,556 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,556 - INFO - number of orbitals:  68
+2024-12-04 10:06:31,556 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,556 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,556 - INFO - moving on ...
+2024-12-04 10:06:31,557 - INFO - parsing ../problem_instances/problem_instance.benzene.f377cc27-366a-45af-b45a-c8478e4b6199.json
+2024-12-04 10:06:31,557 - INFO - problem_instance UUID: f377cc27-366a-45af-b45a-c8478e4b6199
+2024-12-04 10:06:31,557 - INFO - problem_instance short name: benzene
+2024-12-04 10:06:31,557 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,557 - INFO - task UUID: b86457a4-abf4-43c9-9c08-2397e95b7c0f...
+2024-12-04 10:06:31,557 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,557 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,557 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,558 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,559 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,559 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,559 - INFO - supporting data file UUID: 4c655f65-1899-469c-975a-a3caec750697.
+2024-12-04 10:06:31,559 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz.
+2024-12-04 10:06:31,559 - INFO - assuming FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz is an FCIDUMP file.
+2024-12-04 10:06:31,568 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,569 - INFO - instance_data_object_uuid 4c655f65-1899-469c-975a-a3caec750697 is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,569 - INFO - task UUID: 7148b36a-0571-4a41-9239-19a97339f68a...
+2024-12-04 10:06:31,569 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,569 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,569 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,570 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,571 - INFO - number of orbitals:  108
+2024-12-04 10:06:31,571 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,571 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,571 - INFO - moving on ...
+2024-12-04 10:06:31,571 - INFO - parsing ../problem_instances/problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json
+2024-12-04 10:06:31,571 - INFO - problem_instance UUID: 8846a90e-96cb-4bc3-ad06-5388212f728e
+2024-12-04 10:06:31,571 - INFO - problem_instance short name: h_c_n_0
+2024-12-04 10:06:31,571 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,571 - INFO - task UUID: 94db0c2c-89f6-4c3d-b886-a3a6a2bdad1d...
+2024-12-04 10:06:31,572 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,573 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,573 - INFO - number of supporting files: 2
+2024-12-04 10:06:31,573 - INFO - supporting data file UUID: 8ab023ed-7cdf-49e6-87d9-369a13f2ac82.
+2024-12-04 10:06:31,573 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz.
+2024-12-04 10:06:31,573 - INFO - assuming fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz is an FCIDUMP file.
+2024-12-04 10:06:31,584 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,584 - INFO - instance_data_object_uuid 8ab023ed-7cdf-49e6-87d9-369a13f2ac82 is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,584 - INFO - supporting data file UUID: 46053168-a236-4e18-a305-965bdce3e019.
+2024-12-04 10:06:31,584 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk.
+2024-12-04 10:06:31,584 - INFO - assuming h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:31,584 - INFO - task UUID: c5ef4702-fc8d-4168-b594-8d5872fdb523...
+2024-12-04 10:06:31,586 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,586 - INFO - number of orbitals:  74
+2024-12-04 10:06:31,586 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,586 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,586 - INFO - moving on ...
+2024-12-04 10:06:31,586 - INFO - parsing ../problem_instances/problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json
+2024-12-04 10:06:31,587 - INFO - problem_instance UUID: 586ce6a9-1876-459e-9b6c-be8bb1c4d1a5
+2024-12-04 10:06:31,587 - INFO - problem_instance short name: h_cl_0
+2024-12-04 10:06:31,587 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,587 - INFO - task UUID: fa3bc2a8-8067-4088-909a-2ddfa655ebfb...
+2024-12-04 10:06:31,588 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,588 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,588 - INFO - number of supporting files: 2
+2024-12-04 10:06:31,588 - INFO - supporting data file UUID: 5373214f-f344-4bdb-8840-5acf3b4c07c2.
+2024-12-04 10:06:31,588 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz.
+2024-12-04 10:06:31,588 - INFO - assuming fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz is an FCIDUMP file.
+2024-12-04 10:06:31,599 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,600 - INFO - instance_data_object_uuid 5373214f-f344-4bdb-8840-5acf3b4c07c2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,600 - INFO - supporting data file UUID: 9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.
+2024-12-04 10:06:31,600 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk.
+2024-12-04 10:06:31,600 - INFO - assuming h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:31,600 - INFO - task UUID: 8f39fc4f-91dc-4f67-ab5c-00e8ffc866c4...
+2024-12-04 10:06:31,601 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,601 - INFO - number of orbitals:  89
+2024-12-04 10:06:31,601 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,601 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,601 - INFO - moving on ...
+2024-12-04 10:06:31,601 - INFO - task UUID: f0637f33-3c53-4f01-8cf7-cfd9c6f39a51...
+2024-12-04 10:06:31,602 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,603 - INFO - number of orbitals:  48
+2024-12-04 10:06:31,603 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,603 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,603 - INFO - moving on ...
+2024-12-04 10:06:31,603 - INFO - parsing ../problem_instances/problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json
+2024-12-04 10:06:31,603 - INFO - problem_instance UUID: 1c3155e0-3679-4eff-bed0-57a1082672c3
+2024-12-04 10:06:31,603 - INFO - problem_instance short name: c_o_0
+2024-12-04 10:06:31,603 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,603 - INFO - task UUID: 02588640-a5ae-48e6-b28b-f6759886ab70...
+2024-12-04 10:06:31,604 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,604 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,604 - INFO - number of supporting files: 2
+2024-12-04 10:06:31,604 - INFO - supporting data file UUID: 5de3dbbd-1d79-45c9-ac75-4140ae123baa.
+2024-12-04 10:06:31,604 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz.
+2024-12-04 10:06:31,604 - INFO - assuming fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz is an FCIDUMP file.
+2024-12-04 10:06:31,615 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,615 - INFO - instance_data_object_uuid 5de3dbbd-1d79-45c9-ac75-4140ae123baa is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,615 - INFO - supporting data file UUID: b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.
+2024-12-04 10:06:31,615 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk.
+2024-12-04 10:06:31,616 - INFO - assuming c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:31,616 - INFO - task UUID: 7ea61c79-c0e5-453b-8fd0-b176cb8821a7...
+2024-12-04 10:06:31,617 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,617 - INFO - number of orbitals:  110
+2024-12-04 10:06:31,617 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,617 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,617 - INFO - moving on ...
+2024-12-04 10:06:31,617 - INFO - task UUID: a92f6594-5ccc-4385-9cb5-8c21b4407dcf...
+2024-12-04 10:06:31,619 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,619 - INFO - number of orbitals:  60
+2024-12-04 10:06:31,619 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,619 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,619 - INFO - moving on ...
+2024-12-04 10:06:31,619 - INFO - parsing ../problem_instances/problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json
+2024-12-04 10:06:31,619 - INFO - problem_instance UUID: 05abb33d-ecea-406f-8832-31a814b26dfd
+2024-12-04 10:06:31,619 - INFO - problem_instance short name: Fe_0
+2024-12-04 10:06:31,619 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,619 - INFO - task UUID: 5b8f4746-a08b-4ec5-92e2-ce55cc2fdb75...
+2024-12-04 10:06:31,621 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,621 - INFO - number of orbitals:  54
+2024-12-04 10:06:31,621 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,621 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,621 - INFO - moving on ...
+2024-12-04 10:06:31,621 - INFO - task UUID: c63f5f9b-ee73-4887-949b-dd1e74c31874...
+2024-12-04 10:06:31,622 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,622 - INFO - number of orbitals:  88
+2024-12-04 10:06:31,622 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,622 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,622 - INFO - moving on ...
+2024-12-04 10:06:31,622 - INFO - parsing ../problem_instances/problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json
+2024-12-04 10:06:31,623 - INFO - problem_instance UUID: d712afaf-6ec4-42d9-b5fd-1edee3ec1046
+2024-12-04 10:06:31,623 - INFO - problem_instance short name: O_1
+2024-12-04 10:06:31,623 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,623 - INFO - task UUID: 752966e5-7de7-4506-82ae-6b22cd54b1c1...
+2024-12-04 10:06:31,624 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,624 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,624 - INFO - number of supporting files: 2
+2024-12-04 10:06:31,624 - INFO - supporting data file UUID: 0767fb16-25bd-4f1c-b134-6b536191b36e.
+2024-12-04 10:06:31,624 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz.
+2024-12-04 10:06:31,624 - INFO - assuming fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz is an FCIDUMP file.
+2024-12-04 10:06:31,635 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,635 - INFO - instance_data_object_uuid 0767fb16-25bd-4f1c-b134-6b536191b36e is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,635 - INFO - supporting data file UUID: db942588-339b-4fb6-a293-f853ebb812d7.
+2024-12-04 10:06:31,635 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk.
+2024-12-04 10:06:31,635 - INFO - assuming O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:31,635 - INFO - task UUID: 64122cc6-e1bb-4c11-8d00-2189d27194f1...
+2024-12-04 10:06:31,636 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,637 - INFO - number of orbitals:  79
+2024-12-04 10:06:31,637 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,637 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,637 - INFO - moving on ...
+2024-12-04 10:06:31,637 - INFO - task UUID: f9bdbb3b-91b6-43f3-93ca-bef1e10d3835...
+2024-12-04 10:06:31,638 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,638 - INFO - number of orbitals:  45
+2024-12-04 10:06:31,638 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,638 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,638 - INFO - moving on ...
+2024-12-04 10:06:31,638 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
+2024-12-04 10:06:31,638 - INFO - problem_instance UUID: 8db449b1-265b-4a66-b965-a2b4833a88d1
+2024-12-04 10:06:31,638 - INFO - problem_instance short name: planted_solution_0009
+2024-12-04 10:06:31,638 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,638 - INFO - task UUID: 8f373cb0-952d-48c6-a871-8a10e52e7c19...
+2024-12-04 10:06:31,640 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,640 - INFO - number of orbitals:  69
+2024-12-04 10:06:31,640 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,640 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,640 - INFO - moving on ...
+2024-12-04 10:06:31,640 - INFO - parsing ../problem_instances/problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json
+2024-12-04 10:06:31,640 - INFO - problem_instance UUID: 0ca102a7-dad4-4d42-8c73-9acfa45378d7
+2024-12-04 10:06:31,640 - INFO - problem_instance short name: c2_h2_0
+2024-12-04 10:06:31,640 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,640 - INFO - task UUID: 2761e36e-f001-42af-8086-f507b5643ec8...
+2024-12-04 10:06:31,641 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,641 - INFO - number of orbitals:  38
+2024-12-04 10:06:31,641 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,641 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,642 - INFO - moving on ...
+2024-12-04 10:06:31,642 - INFO - task UUID: b1352b0c-aa96-4f58-a0e2-356d3c43c8a1...
+2024-12-04 10:06:31,642 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,643 - INFO - number of orbitals:  88
+2024-12-04 10:06:31,643 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,643 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,643 - INFO - moving on ...
+2024-12-04 10:06:31,643 - INFO - parsing ../problem_instances/problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json
+2024-12-04 10:06:31,643 - INFO - problem_instance UUID: 25fd617b-8e7f-4422-9e97-cc3f6b0d3876
+2024-12-04 10:06:31,643 - INFO - problem_instance short name: h2_c_o_0
+2024-12-04 10:06:31,643 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,643 - INFO - task UUID: d58cb72b-e144-4164-aec0-309aaef6394c...
+2024-12-04 10:06:31,644 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,644 - INFO - number of orbitals:  38
+2024-12-04 10:06:31,644 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,644 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,644 - INFO - moving on ...
+2024-12-04 10:06:31,644 - INFO - task UUID: ed09e1bf-40f3-4bf0-b9c7-7bb1990c5cae...
+2024-12-04 10:06:31,645 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,645 - INFO - number of orbitals:  88
+2024-12-04 10:06:31,645 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,645 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,646 - INFO - moving on ...
+2024-12-04 10:06:31,646 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
+2024-12-04 10:06:31,646 - INFO - problem_instance UUID: e0adafc5-789e-43e6-8f9e-e718da28de3a
+2024-12-04 10:06:31,646 - INFO - problem_instance short name: planted_solution_0004
+2024-12-04 10:06:31,646 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,646 - INFO - task UUID: c9809448-2f3d-40d4-858d-6288a4703af4...
+2024-12-04 10:06:31,647 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,647 - INFO - number of orbitals:  70
+2024-12-04 10:06:31,647 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,647 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,647 - INFO - moving on ...
+2024-12-04 10:06:31,647 - INFO - parsing ../problem_instances/problem_instance.cr_dimer.8ed1a800-a4c6-4bff-a6de-cb220554c42f.json
+2024-12-04 10:06:31,647 - INFO - problem_instance UUID: 8ed1a800-a4c6-4bff-a6de-cb220554c42f
+2024-12-04 10:06:31,647 - INFO - problem_instance short name: cr_dimer
+2024-12-04 10:06:31,647 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,647 - INFO - task UUID: 9030e9c9-0323-413c-a98e-aba16b180ba7...
+2024-12-04 10:06:31,647 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,648 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,648 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,648 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,649 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,649 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,649 - INFO - supporting data file UUID: 3092dd74-660d-4c7a-9d43-16d1436e084b.
+2024-12-04 10:06:31,649 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz.
+2024-12-04 10:06:31,649 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz is an FCIDUMP file.
+2024-12-04 10:06:31,660 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,660 - INFO - instance_data_object_uuid 3092dd74-660d-4c7a-9d43-16d1436e084b is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,660 - INFO - task UUID: c7c653b0-4440-4a36-a66b-8b81a9a351c7...
+2024-12-04 10:06:31,660 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,660 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,660 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,662 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,662 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,662 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,662 - INFO - supporting data file UUID: 96843098-e69d-4d1f-8a88-5b24826f7390.
+2024-12-04 10:06:31,662 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz.
+2024-12-04 10:06:31,663 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz is an FCIDUMP file.
+2024-12-04 10:06:31,673 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,674 - INFO - instance_data_object_uuid 96843098-e69d-4d1f-8a88-5b24826f7390 is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,674 - INFO - task UUID: 82f35801-6276-4090-a9aa-b821d94708d4...
+2024-12-04 10:06:31,674 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,674 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,674 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,675 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,676 - INFO - number of orbitals:  68
+2024-12-04 10:06:31,676 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,676 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,677 - INFO - moving on ...
+2024-12-04 10:06:31,677 - INFO - task UUID: 362386c9-f0c2-483e-a64d-52208ab9bbc1...
+2024-12-04 10:06:31,677 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,677 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,677 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,679 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,680 - INFO - number of orbitals:  76
+2024-12-04 10:06:31,680 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,680 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,680 - INFO - moving on ...
+2024-12-04 10:06:31,680 - INFO - task UUID: 61ad4cfe-b057-4dd8-bd06-ed56347745c1...
+2024-12-04 10:06:31,680 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,680 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,680 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,682 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,683 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,683 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,683 - INFO - supporting data file UUID: cdf017c4-7c30-4274-9567-f5e55a6ba857.
+2024-12-04 10:06:31,683 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz.
+2024-12-04 10:06:31,683 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz is an FCIDUMP file.
+2024-12-04 10:06:31,694 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,695 - INFO - instance_data_object_uuid cdf017c4-7c30-4274-9567-f5e55a6ba857 is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,695 - INFO - task UUID: fc25a232-d249-4e1c-a9ec-360cab33f779...
+2024-12-04 10:06:31,695 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,695 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,695 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,696 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,697 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,697 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,697 - INFO - supporting data file UUID: d9341cde-90e8-4d1e-beb2-4e40246d31ce.
+2024-12-04 10:06:31,697 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz.
+2024-12-04 10:06:31,697 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz is an FCIDUMP file.
+2024-12-04 10:06:31,708 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,709 - INFO - instance_data_object_uuid d9341cde-90e8-4d1e-beb2-4e40246d31ce is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,709 - INFO - task UUID: b99ec02f-b46a-43fe-8a87-1b3286e072d8...
+2024-12-04 10:06:31,709 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,709 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,709 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,710 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,711 - INFO - number of orbitals:  68
+2024-12-04 10:06:31,711 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,711 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,711 - INFO - moving on ...
+2024-12-04 10:06:31,711 - INFO - task UUID: 8874bf11-f594-41df-b8a0-d2a7441904a1...
+2024-12-04 10:06:31,711 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,711 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,711 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,713 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,713 - INFO - number of orbitals:  76
+2024-12-04 10:06:31,713 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,713 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,713 - INFO - moving on ...
+2024-12-04 10:06:31,713 - INFO - task UUID: 202e6184-1e7d-4c02-a82a-f588b6abf809...
+2024-12-04 10:06:31,713 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,714 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,714 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,715 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,715 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,715 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,715 - INFO - supporting data file UUID: 67acc90d-1a9e-49a7-98a1-8ca643dca272.
+2024-12-04 10:06:31,715 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz.
+2024-12-04 10:06:31,715 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz is an FCIDUMP file.
+2024-12-04 10:06:31,726 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,726 - INFO - instance_data_object_uuid 67acc90d-1a9e-49a7-98a1-8ca643dca272 is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,726 - INFO - task UUID: 7c8f0a36-cda5-4b33-bb46-4e58a15b37a1...
+2024-12-04 10:06:31,726 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,727 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,727 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,728 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,728 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,729 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,729 - INFO - supporting data file UUID: 01d526fb-276e-4369-85d4-66a553a1d02e.
+2024-12-04 10:06:31,729 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz.
+2024-12-04 10:06:31,729 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz is an FCIDUMP file.
+2024-12-04 10:06:31,739 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,740 - INFO - instance_data_object_uuid 01d526fb-276e-4369-85d4-66a553a1d02e is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,740 - INFO - task UUID: cbab5937-5e2f-4f3f-819e-ede8b66d7238...
+2024-12-04 10:06:31,740 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,740 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,740 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,741 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,742 - INFO - number of orbitals:  68
+2024-12-04 10:06:31,742 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,742 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,742 - INFO - moving on ...
+2024-12-04 10:06:31,742 - INFO - task UUID: c28e09e1-5983-42f7-9ecb-b271438ebcc8...
+2024-12-04 10:06:31,742 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,742 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,742 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,743 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,744 - INFO - number of orbitals:  76
+2024-12-04 10:06:31,744 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,744 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,744 - INFO - moving on ...
+2024-12-04 10:06:31,744 - INFO - parsing ../problem_instances/problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json
+2024-12-04 10:06:31,744 - INFO - problem_instance UUID: bcc86483-2a7e-4271-b6fc-238ef5e682f6
+2024-12-04 10:06:31,744 - INFO - problem_instance short name: VO_0
+2024-12-04 10:06:31,744 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,744 - INFO - task UUID: 63c089b2-1940-4301-89d6-93ecc98c07f1...
+2024-12-04 10:06:31,745 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,745 - INFO - number of orbitals:  76
+2024-12-04 10:06:31,745 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,745 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,746 - INFO - moving on ...
+2024-12-04 10:06:31,746 - INFO - parsing ../problem_instances/problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json
+2024-12-04 10:06:31,746 - INFO - problem_instance UUID: 9b8083ab-ea59-47db-894c-95a0d2ba3cb6
+2024-12-04 10:06:31,746 - INFO - problem_instance short name: h2_o_0
+2024-12-04 10:06:31,746 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,746 - INFO - task UUID: 80d75334-b878-41ec-99a8-b21277f3df60...
+2024-12-04 10:06:31,747 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,747 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,747 - INFO - number of supporting files: 2
+2024-12-04 10:06:31,747 - INFO - supporting data file UUID: 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.
+2024-12-04 10:06:31,747 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz.
+2024-12-04 10:06:31,747 - INFO - assuming fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz is an FCIDUMP file.
+2024-12-04 10:06:31,757 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,757 - INFO - instance_data_object_uuid 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17 is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,758 - INFO - supporting data file UUID: 3a9877c5-bdd8-42e6-82de-5017afd0758b.
+2024-12-04 10:06:31,758 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk.
+2024-12-04 10:06:31,758 - INFO - assuming h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:31,758 - INFO - task UUID: 5e576716-0df8-4712-8f03-ea1ac3808e35...
+2024-12-04 10:06:31,759 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,759 - INFO - number of orbitals:  115
+2024-12-04 10:06:31,759 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,759 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,759 - INFO - moving on ...
+2024-12-04 10:06:31,759 - INFO - task UUID: 4e395cc5-b5d2-4b82-95a2-1276262386c8...
+2024-12-04 10:06:31,760 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,760 - INFO - number of orbitals:  58
+2024-12-04 10:06:31,760 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,760 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,760 - INFO - moving on ...
+2024-12-04 10:06:31,760 - INFO - parsing ../problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json
+2024-12-04 10:06:31,760 - INFO - problem_instance UUID: 3f141f05-532b-478d-b38a-2ae07baadc88
+2024-12-04 10:06:31,760 - INFO - problem_instance short name: na_cl_0
+2024-12-04 10:06:31,761 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,761 - INFO - task UUID: da831b60-89ce-4c01-96f9-c9f8a4512aab...
+2024-12-04 10:06:31,761 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,762 - INFO - number of orbitals:  36
+2024-12-04 10:06:31,762 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,762 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,762 - INFO - moving on ...
+2024-12-04 10:06:31,762 - INFO - task UUID: a2f9649f-0f47-4a5d-a6a7-b0bebc848797...
+2024-12-04 10:06:31,763 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,763 - INFO - number of orbitals:  118
+2024-12-04 10:06:31,763 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,763 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,763 - INFO - moving on ...
+2024-12-04 10:06:31,763 - INFO - task UUID: 01ec60f7-d38a-4c33-a498-659a388e10ee...
+2024-12-04 10:06:31,764 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,764 - INFO - number of orbitals:  68
+2024-12-04 10:06:31,764 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,764 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,764 - INFO - moving on ...
+2024-12-04 10:06:31,764 - INFO - parsing ../problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json
+2024-12-04 10:06:31,764 - INFO - problem_instance UUID: b1c5ac4e-9b94-4e89-9557-da2026933172
+2024-12-04 10:06:31,764 - INFO - problem_instance short name: c2_h6_0
+2024-12-04 10:06:31,764 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,764 - INFO - task UUID: 15a25e30-cba9-4f63-80a6-ef95a8c79d41...
+2024-12-04 10:06:31,765 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,766 - INFO - number of orbitals:  58
+2024-12-04 10:06:31,766 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,766 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,766 - INFO - moving on ...
+2024-12-04 10:06:31,766 - INFO - parsing ../problem_instances/problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
+2024-12-04 10:06:31,766 - INFO - problem_instance UUID: cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8
+2024-12-04 10:06:31,766 - INFO - problem_instance short name: mn_mono
+2024-12-04 10:06:31,766 - INFO - contains 8 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,766 - INFO - task UUID: de3ea361-c2d3-4ab6-add4-ccd43cea6aa8...
+2024-12-04 10:06:31,766 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,766 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,766 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,767 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,768 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,768 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,768 - INFO - supporting data file UUID: 68af0b80-3d27-4aba-84f9-bcdd30a9255b.
+2024-12-04 10:06:31,768 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz.
+2024-12-04 10:06:31,768 - INFO - assuming fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz is an FCIDUMP file.
+2024-12-04 10:06:31,778 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,779 - INFO - instance_data_object_uuid 68af0b80-3d27-4aba-84f9-bcdd30a9255b is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,779 - INFO - task UUID: 6c39d3a7-c71a-4049-a8c7-3a3a4b61d8da...
+2024-12-04 10:06:31,779 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,779 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,779 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,780 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,781 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,781 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,781 - INFO - supporting data file UUID: 28a7820f-63fe-4920-aeec-a7ffe7e55d83.
+2024-12-04 10:06:31,781 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz.
+2024-12-04 10:06:31,781 - INFO - assuming fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz is an FCIDUMP file.
+2024-12-04 10:06:31,791 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,791 - INFO - instance_data_object_uuid 28a7820f-63fe-4920-aeec-a7ffe7e55d83 is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,791 - INFO - task UUID: 1ade03f3-06b1-4e95-b271-fea5a6343829...
+2024-12-04 10:06:31,792 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,792 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,792 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,793 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,793 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,793 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,793 - INFO - supporting data file UUID: f738fcd6-7ddc-4d70-8ff9-4019e3718b04.
+2024-12-04 10:06:31,794 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz.
+2024-12-04 10:06:31,794 - INFO - assuming fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz is an FCIDUMP file.
+2024-12-04 10:06:31,804 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,804 - INFO - instance_data_object_uuid f738fcd6-7ddc-4d70-8ff9-4019e3718b04 is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,804 - INFO - task UUID: ff0da1e2-2c76-4589-aefa-c13bb1a1ef8f...
+2024-12-04 10:06:31,804 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,805 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,805 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,806 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,807 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,807 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,807 - INFO - supporting data file UUID: 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.
+2024-12-04 10:06:31,807 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz.
+2024-12-04 10:06:31,807 - INFO - assuming fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz is an FCIDUMP file.
+2024-12-04 10:06:31,817 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,818 - INFO - instance_data_object_uuid 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,818 - INFO - task UUID: a9c90f98-6557-44d2-9ca0-0c9122f4080c...
+2024-12-04 10:06:31,818 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,818 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,818 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,819 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,820 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,820 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,820 - INFO - supporting data file UUID: 027490ba-34f9-4340-89ab-27fd110d2821.
+2024-12-04 10:06:31,820 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz.
+2024-12-04 10:06:31,820 - INFO - assuming fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz is an FCIDUMP file.
+2024-12-04 10:06:31,831 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,832 - INFO - instance_data_object_uuid 027490ba-34f9-4340-89ab-27fd110d2821 is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,832 - INFO - task UUID: a16168e2-98cd-430d-a180-84f64b4d5e75...
+2024-12-04 10:06:31,832 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,832 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,832 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,833 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,834 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,834 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,834 - INFO - supporting data file UUID: bae2da57-6a69-483e-95bc-b77f72ebfba8.
+2024-12-04 10:06:31,834 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz.
+2024-12-04 10:06:31,834 - INFO - assuming fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz is an FCIDUMP file.
+2024-12-04 10:06:31,846 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,846 - INFO - instance_data_object_uuid bae2da57-6a69-483e-95bc-b77f72ebfba8 is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,846 - INFO - task UUID: 590c2f0b-964b-4d09-96ad-101a9be59cab...
+2024-12-04 10:06:31,846 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,846 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,846 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,848 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,848 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,848 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,848 - INFO - supporting data file UUID: 72343006-774e-4192-b481-fa840ed25573.
+2024-12-04 10:06:31,848 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz.
+2024-12-04 10:06:31,848 - INFO - assuming fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz is an FCIDUMP file.
+2024-12-04 10:06:31,859 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,859 - INFO - instance_data_object_uuid 72343006-774e-4192-b481-fa840ed25573 is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,860 - INFO - task UUID: 6e617348-d0b3-4b6d-9923-ea54ba5cf751...
+2024-12-04 10:06:31,860 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,860 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,860 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,861 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,862 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,862 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,862 - INFO - supporting data file UUID: ea55abec-8253-445d-85fa-914948b5e5a5.
+2024-12-04 10:06:31,862 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz.
+2024-12-04 10:06:31,862 - INFO - assuming fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz is an FCIDUMP file.
+2024-12-04 10:06:31,872 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,873 - INFO - instance_data_object_uuid ea55abec-8253-445d-85fa-914948b5e5a5 is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,873 - INFO - parsing ../problem_instances/problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
+2024-12-04 10:06:31,873 - INFO - problem_instance UUID: 90d4e4fc-1216-4846-b45f-198c0530e29b
+2024-12-04 10:06:31,873 - INFO - problem_instance short name: mo2_n2
+2024-12-04 10:06:31,873 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,873 - INFO - task UUID: e3a07092-d1e5-4867-a4d7-d0258f9df6db...
+2024-12-04 10:06:31,873 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,873 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,873 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,874 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,875 - INFO - number of orbitals:  69
+2024-12-04 10:06:31,875 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,875 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,875 - INFO - moving on ...
+2024-12-04 10:06:31,875 - INFO - task UUID: 138733f0-08f5-4077-b848-813c8ec53c79...
+2024-12-04 10:06:31,875 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,875 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,875 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,876 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,877 - INFO - number of orbitals:  70
+2024-12-04 10:06:31,877 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,877 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,877 - INFO - moving on ...
+2024-12-04 10:06:31,877 - INFO - task UUID: 79b74ad4-afa8-458f-87a3-a5ec339056c6...
+2024-12-04 10:06:31,877 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,877 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,877 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,878 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,879 - INFO - number of orbitals:  69
+2024-12-04 10:06:31,879 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,879 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,879 - INFO - moving on ...
+2024-12-04 10:06:31,879 - INFO - parsing ../problem_instances/problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json
+2024-12-04 10:06:31,879 - INFO - problem_instance UUID: f1a6b508-75e8-4afb-9c81-fc61af11b523
+2024-12-04 10:06:31,879 - INFO - problem_instance short name: n2_h4_0
+2024-12-04 10:06:31,879 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,879 - INFO - task UUID: 828c931b-4d5a-486e-ba26-abb293c1ccef...
+2024-12-04 10:06:31,880 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,881 - INFO - number of orbitals:  48
+2024-12-04 10:06:31,881 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,881 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,881 - INFO - moving on ...
+2024-12-04 10:06:31,881 - INFO - parsing ../problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json
+2024-12-04 10:06:31,881 - INFO - problem_instance UUID: 7ca1486c-06a5-47c1-b8ab-eab491ffc68b
+2024-12-04 10:06:31,881 - INFO - problem_instance short name: c_h2_singlet_0
+2024-12-04 10:06:31,881 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,881 - INFO - task UUID: 5f0ac7ac-1dcc-46a6-bfa0-6e76c73a0bdd...
+2024-12-04 10:06:31,882 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,882 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,882 - INFO - number of supporting files: 2
+2024-12-04 10:06:31,882 - INFO - supporting data file UUID: 290cfb48-dbdd-4915-bbaf-b0bc69fa070c.
+2024-12-04 10:06:31,882 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz.
+2024-12-04 10:06:31,882 - INFO - assuming fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz is an FCIDUMP file.
+2024-12-04 10:06:31,893 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,893 - INFO - instance_data_object_uuid 290cfb48-dbdd-4915-bbaf-b0bc69fa070c is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,893 - INFO - supporting data file UUID: c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.
+2024-12-04 10:06:31,893 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk.
+2024-12-04 10:06:31,893 - INFO - assuming c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:31,893 - INFO - task UUID: 6a16e45d-545d-4827-9617-3c83fb323a97...
+2024-12-04 10:06:31,894 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,894 - INFO - number of orbitals:  115
+2024-12-04 10:06:31,895 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,895 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,895 - INFO - moving on ...
+2024-12-04 10:06:31,895 - INFO - task UUID: 8fa0ddcf-9b98-4144-8250-522f38c28b02...
+2024-12-04 10:06:31,896 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,896 - INFO - number of orbitals:  58
+2024-12-04 10:06:31,896 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,896 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,896 - INFO - moving on ...
+2024-12-04 10:06:31,896 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
+2024-12-04 10:06:31,896 - INFO - problem_instance UUID: 766ba2da-e72a-4e03-a739-f97269026fc4
+2024-12-04 10:06:31,896 - INFO - problem_instance short name: planted_solution_0011
+2024-12-04 10:06:31,896 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,896 - INFO - task UUID: 0021e256-8e13-42db-839d-e9155e8af82c...
+2024-12-04 10:06:31,897 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,897 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,897 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,897 - INFO - supporting data file UUID: befcf6f0-cfcb-49b7-b661-de48ad8a44c8.
+2024-12-04 10:06:31,897 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz.
+2024-12-04 10:06:31,897 - INFO - assuming fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz is an FCIDUMP file.
+2024-12-04 10:06:31,908 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,908 - INFO - instance_data_object_uuid befcf6f0-cfcb-49b7-b661-de48ad8a44c8 is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,908 - INFO - parsing ../problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json
+2024-12-04 10:06:31,908 - INFO - problem_instance UUID: 0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57
+2024-12-04 10:06:31,908 - INFO - problem_instance short name: p_h3_0
+2024-12-04 10:06:31,908 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,909 - INFO - task UUID: af399f2b-a4f8-4fec-aca2-7c126ed989a5...
+2024-12-04 10:06:31,910 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,910 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,910 - INFO - number of supporting files: 2
+2024-12-04 10:06:31,910 - INFO - supporting data file UUID: 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.
+2024-12-04 10:06:31,910 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz.
+2024-12-04 10:06:31,910 - INFO - assuming fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz is an FCIDUMP file.
+2024-12-04 10:06:31,920 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,921 - INFO - instance_data_object_uuid 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1 is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,921 - INFO - supporting data file UUID: e7dafb07-2975-4414-9924-2f8037778aee.
+2024-12-04 10:06:31,921 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk.
+2024-12-04 10:06:31,921 - INFO - assuming p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:31,921 - INFO - task UUID: 819ff18a-5aad-46df-83ef-bd209e44936b...
+2024-12-04 10:06:31,922 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,922 - INFO - number of orbitals:  76
+2024-12-04 10:06:31,922 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,922 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,923 - INFO - moving on ...
+2024-12-04 10:06:31,923 - INFO - parsing ../problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json
+2024-12-04 10:06:31,923 - INFO - problem_instance UUID: 3987b2dd-25bc-44e2-b516-dbc3f670a9c3
+2024-12-04 10:06:31,923 - INFO - problem_instance short name: c_o2_0
+2024-12-04 10:06:31,923 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,923 - INFO - task UUID: 615c9d78-2b84-4c7b-ab6b-ba05b188f50a...
+2024-12-04 10:06:31,924 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,924 - INFO - number of orbitals:  42
+2024-12-04 10:06:31,924 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,924 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,924 - INFO - moving on ...
+2024-12-04 10:06:31,924 - INFO - task UUID: a091c1a1-bde2-4a83-bf58-5010f7a8e1d4...
+2024-12-04 10:06:31,925 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,925 - INFO - number of orbitals:  90
+2024-12-04 10:06:31,925 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:31,925 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:31,925 - INFO - moving on ...
+2024-12-04 10:06:31,925 - INFO - parsing ../problem_instances/problem_instance.ru_macho.b78a10f2-ce8a-43c0-69ec-4cf666d8e85c.json
+2024-12-04 10:06:31,926 - INFO - problem_instance UUID: b78a10f2-ce8a-43c0-69ec-4cf666d8e85c
+2024-12-04 10:06:31,926 - INFO - problem_instance short name: ru_macho
+2024-12-04 10:06:31,926 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-04 10:06:31,926 - INFO - task UUID: 4357d5bb-ed2b-466a-947b-e868afb81d3d...
+2024-12-04 10:06:31,926 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,926 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,926 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,927 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,928 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,928 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,928 - INFO - supporting data file UUID: 1dc29784-ab7f-45a1-9821-31fea4363d74.
+2024-12-04 10:06:31,928 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz.
+2024-12-04 10:06:31,928 - INFO - assuming fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz is an FCIDUMP file.
+2024-12-04 10:06:31,938 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,939 - INFO - instance_data_object_uuid 1dc29784-ab7f-45a1-9821-31fea4363d74 is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,939 - INFO - task UUID: b164af91-a758-445c-8e78-610ffd2ad795...
+2024-12-04 10:06:31,939 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,939 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,939 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,940 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,941 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,941 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,941 - INFO - supporting data file UUID: 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.
+2024-12-04 10:06:31,941 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz.
+2024-12-04 10:06:31,941 - INFO - assuming fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz is an FCIDUMP file.
+2024-12-04 10:06:31,952 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,952 - INFO - instance_data_object_uuid 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,952 - INFO - task UUID: 28bd4997-c04c-4914-9984-0101713041fe...
+2024-12-04 10:06:31,952 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,952 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,952 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,954 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,954 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,954 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,954 - INFO - supporting data file UUID: 587f69a8-4295-4d6d-811e-0eacfbc5f6dd.
+2024-12-04 10:06:31,954 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz.
+2024-12-04 10:06:31,955 - INFO - assuming fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz is an FCIDUMP file.
+2024-12-04 10:06:31,965 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,965 - INFO - instance_data_object_uuid 587f69a8-4295-4d6d-811e-0eacfbc5f6dd is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,965 - INFO - task UUID: dcf2b441-b297-4a89-ae18-5778ec2d674d...
+2024-12-04 10:06:31,966 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,966 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,966 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,967 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,968 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,968 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,968 - INFO - supporting data file UUID: 46aea10c-d57f-4133-9837-3c57d474d9a2.
+2024-12-04 10:06:31,968 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz.
+2024-12-04 10:06:31,968 - INFO - assuming fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz is an FCIDUMP file.
+2024-12-04 10:06:31,978 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,979 - INFO - instance_data_object_uuid 46aea10c-d57f-4133-9837-3c57d474d9a2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,979 - INFO - task UUID: 6346b7fe-a4a5-4b10-a79b-706d4339923e...
+2024-12-04 10:06:31,979 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,979 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,979 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,980 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,981 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,981 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,981 - INFO - supporting data file UUID: 496aaf89-2cdf-43cf-8b25-246e915cc8b5.
+2024-12-04 10:06:31,981 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz.
+2024-12-04 10:06:31,981 - INFO - assuming fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz is an FCIDUMP file.
+2024-12-04 10:06:31,992 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:31,992 - INFO - instance_data_object_uuid 496aaf89-2cdf-43cf-8b25-246e915cc8b5 is already in the feature database.  Skipping it!
+2024-12-04 10:06:31,992 - INFO - task UUID: 68db6781-dd54-43c4-b667-7b754c4d5cdb...
+2024-12-04 10:06:31,992 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:31,992 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:31,992 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:31,994 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:31,994 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:31,994 - INFO - number of supporting files: 1
+2024-12-04 10:06:31,994 - INFO - supporting data file UUID: 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.
+2024-12-04 10:06:31,994 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz.
+2024-12-04 10:06:31,994 - INFO - assuming fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz is an FCIDUMP file.
+2024-12-04 10:06:32,005 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,005 - INFO - instance_data_object_uuid 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,005 - INFO - task UUID: d3ecd428-ee03-4d8b-aa14-af4d935781ed...
+2024-12-04 10:06:32,005 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,006 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,006 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,007 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,007 - INFO - number of orbitals:  45
+2024-12-04 10:06:32,007 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,008 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,008 - INFO - moving on ...
+2024-12-04 10:06:32,008 - INFO - task UUID: 89253c8f-0f01-4046-a138-1bada22f0a6a...
+2024-12-04 10:06:32,008 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,008 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,008 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,009 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,009 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,009 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,010 - INFO - supporting data file UUID: d7bea809-6e34-49f8-8daf-8d728dd18268.
+2024-12-04 10:06:32,010 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz.
+2024-12-04 10:06:32,010 - INFO - assuming fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz is an FCIDUMP file.
+2024-12-04 10:06:32,020 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,021 - INFO - instance_data_object_uuid d7bea809-6e34-49f8-8daf-8d728dd18268 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,021 - INFO - task UUID: 842d2152-2f91-4dce-b088-7ed26afb2381...
+2024-12-04 10:06:32,021 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,021 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,021 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,022 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,023 - INFO - number of orbitals:  42
+2024-12-04 10:06:32,023 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,023 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,023 - INFO - moving on ...
+2024-12-04 10:06:32,023 - INFO - parsing ../problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json
+2024-12-04 10:06:32,023 - INFO - problem_instance UUID: 379781b8-5732-492e-9fca-6fad3fc3692a
+2024-12-04 10:06:32,023 - INFO - problem_instance short name: c_h3_cl_0
+2024-12-04 10:06:32,023 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,023 - INFO - task UUID: 0667179a-19eb-44b9-a544-dae8793fdc3f...
+2024-12-04 10:06:32,024 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,025 - INFO - number of orbitals:  47
+2024-12-04 10:06:32,025 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,025 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,025 - INFO - moving on ...
+2024-12-04 10:06:32,025 - INFO - task UUID: ae315bef-f3c6-4c84-93c5-0d8ab510ece3...
+2024-12-04 10:06:32,026 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,026 - INFO - number of orbitals:  106
+2024-12-04 10:06:32,026 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,026 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,026 - INFO - moving on ...
+2024-12-04 10:06:32,026 - INFO - parsing ../problem_instances/problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json
+2024-12-04 10:06:32,026 - INFO - problem_instance UUID: 13c7144d-047e-4431-8d02-0b1d14c0526b
+2024-12-04 10:06:32,027 - INFO - problem_instance short name: si_h4_0
+2024-12-04 10:06:32,027 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,027 - INFO - task UUID: 2eaee11d-c1a0-4d2b-b29b-a38e658572f2...
+2024-12-04 10:06:32,028 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,028 - INFO - number of orbitals:  38
+2024-12-04 10:06:32,028 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,028 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,028 - INFO - moving on ...
+2024-12-04 10:06:32,028 - INFO - task UUID: 6ca72d49-425b-43f3-96e7-4067bacd0596...
+2024-12-04 10:06:32,029 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,029 - INFO - number of orbitals:  90
+2024-12-04 10:06:32,029 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,029 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,029 - INFO - moving on ...
+2024-12-04 10:06:32,029 - INFO - parsing ../problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
+2024-12-04 10:06:32,030 - INFO - problem_instance UUID: dc8bdc56-5ebd-4996-6b81-81b1a06d8c76
+2024-12-04 10:06:32,030 - INFO - problem_instance short name: blue_dimer
+2024-12-04 10:06:32,030 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,030 - INFO - task UUID: 9da97ef6-4bad-4c82-8576-9b8e539a7ba8...
+2024-12-04 10:06:32,030 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,030 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,030 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,031 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,032 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,032 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,032 - INFO - supporting data file UUID: 46967cfc-d867-40e8-bef0-9655c46cef29.
+2024-12-04 10:06:32,032 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz.
+2024-12-04 10:06:32,032 - INFO - assuming fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz is an FCIDUMP file.
+2024-12-04 10:06:32,043 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,043 - INFO - instance_data_object_uuid 46967cfc-d867-40e8-bef0-9655c46cef29 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,043 - INFO - task UUID: f20db1b1-86e3-4ddf-96ff-a6d37f331935...
+2024-12-04 10:06:32,043 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,043 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,043 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,044 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,045 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,045 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,045 - INFO - supporting data file UUID: 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.
+2024-12-04 10:06:32,045 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz.
+2024-12-04 10:06:32,045 - INFO - assuming fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz is an FCIDUMP file.
+2024-12-04 10:06:32,056 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,056 - INFO - instance_data_object_uuid 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,056 - INFO - task UUID: 742be33c-0982-4b06-b324-1d86242e28d9...
+2024-12-04 10:06:32,056 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,056 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,057 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,058 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,058 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,059 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,059 - INFO - supporting data file UUID: 7db0f859-073f-46af-9325-016a67229a4b.
+2024-12-04 10:06:32,059 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz.
+2024-12-04 10:06:32,059 - INFO - assuming fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz is an FCIDUMP file.
+2024-12-04 10:06:32,070 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,070 - INFO - instance_data_object_uuid 7db0f859-073f-46af-9325-016a67229a4b is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,070 - INFO - task UUID: 3b49563d-948a-4ecb-84a0-d3c0c2c0d217...
+2024-12-04 10:06:32,070 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,070 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,070 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,071 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,072 - INFO - number of orbitals:  36
+2024-12-04 10:06:32,072 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,072 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,072 - INFO - moving on ...
+2024-12-04 10:06:32,072 - INFO - task UUID: 950da653-13ce-4cd7-95d8-5045ab03d4bc...
+2024-12-04 10:06:32,072 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,072 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,072 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,074 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,074 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,074 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,074 - INFO - supporting data file UUID: a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.
+2024-12-04 10:06:32,074 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz.
+2024-12-04 10:06:32,074 - INFO - assuming fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz is an FCIDUMP file.
+2024-12-04 10:06:32,085 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,085 - INFO - instance_data_object_uuid a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,085 - INFO - task UUID: 13821f5c-78a6-485c-9006-a17a234cde9f...
+2024-12-04 10:06:32,086 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,086 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,086 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,087 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,087 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,088 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,088 - INFO - supporting data file UUID: d9707874-28d5-48b6-824e-a2e6c8753437.
+2024-12-04 10:06:32,088 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz.
+2024-12-04 10:06:32,088 - INFO - assuming fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz is an FCIDUMP file.
+2024-12-04 10:06:32,098 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,099 - INFO - instance_data_object_uuid d9707874-28d5-48b6-824e-a2e6c8753437 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,099 - INFO - task UUID: 765594e5-44ac-41a2-89a7-f2ac03536379...
+2024-12-04 10:06:32,099 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,099 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,099 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,100 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,101 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,101 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,101 - INFO - supporting data file UUID: 727ab190-e399-4bb6-a9b3-20ae57789bac.
+2024-12-04 10:06:32,101 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz.
+2024-12-04 10:06:32,101 - INFO - assuming fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz is an FCIDUMP file.
+2024-12-04 10:06:32,112 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,112 - INFO - instance_data_object_uuid 727ab190-e399-4bb6-a9b3-20ae57789bac is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,112 - INFO - task UUID: 858b9683-fc6c-4ebe-8c33-27f0d848f24f...
+2024-12-04 10:06:32,113 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,113 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,113 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,114 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,115 - INFO - number of orbitals:  36
+2024-12-04 10:06:32,115 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,115 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,115 - INFO - moving on ...
+2024-12-04 10:06:32,115 - INFO - task UUID: 1a013e9f-7eab-4a1b-b486-1d9e2d99e754...
+2024-12-04 10:06:32,115 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,115 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,115 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,116 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,116 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,117 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,117 - INFO - supporting data file UUID: 6bf3207c-664b-4ed3-8e74-82b42e277234.
+2024-12-04 10:06:32,117 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz.
+2024-12-04 10:06:32,117 - INFO - assuming fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz is an FCIDUMP file.
+2024-12-04 10:06:32,127 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,127 - INFO - instance_data_object_uuid 6bf3207c-664b-4ed3-8e74-82b42e277234 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,127 - INFO - task UUID: 001a0d11-165a-49c5-a334-643023029f40...
+2024-12-04 10:06:32,127 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,128 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,128 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,129 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,130 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,130 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,130 - INFO - supporting data file UUID: fb3ecfad-6450-423e-aa58-d5cddab6f0f6.
+2024-12-04 10:06:32,130 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz.
+2024-12-04 10:06:32,130 - INFO - assuming fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz is an FCIDUMP file.
+2024-12-04 10:06:32,140 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,140 - INFO - instance_data_object_uuid fb3ecfad-6450-423e-aa58-d5cddab6f0f6 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,140 - INFO - task UUID: 1c9508e3-b9fe-44f1-ae58-c6339ef43f47...
+2024-12-04 10:06:32,140 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,141 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,141 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,142 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,142 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,142 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,143 - INFO - supporting data file UUID: dc406285-bac1-4b99-afbf-06728b7d699b.
+2024-12-04 10:06:32,143 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz.
+2024-12-04 10:06:32,143 - INFO - assuming fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz is an FCIDUMP file.
+2024-12-04 10:06:32,153 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,153 - INFO - instance_data_object_uuid dc406285-bac1-4b99-afbf-06728b7d699b is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,153 - INFO - task UUID: 6713517a-ab65-4381-aae1-0839dcd6c1a0...
+2024-12-04 10:06:32,153 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,153 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,153 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,155 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,155 - INFO - number of orbitals:  36
+2024-12-04 10:06:32,155 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,155 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,156 - INFO - moving on ...
+2024-12-04 10:06:32,156 - INFO - parsing ../problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json
+2024-12-04 10:06:32,156 - INFO - problem_instance UUID: 19cada59-64cc-466c-8809-782a4f574dcc
+2024-12-04 10:06:32,156 - INFO - problem_instance short name: be_0
+2024-12-04 10:06:32,156 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,156 - INFO - task UUID: 3fb92ecd-bcbc-43dd-9f29-aa56ea646b75...
+2024-12-04 10:06:32,157 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,157 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,157 - INFO - number of supporting files: 2
+2024-12-04 10:06:32,157 - INFO - supporting data file UUID: cc2b3628-dc13-4a95-8765-37211a995068.
+2024-12-04 10:06:32,157 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz.
+2024-12-04 10:06:32,157 - INFO - assuming fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz is an FCIDUMP file.
+2024-12-04 10:06:32,167 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,168 - INFO - instance_data_object_uuid cc2b3628-dc13-4a95-8765-37211a995068 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,168 - INFO - supporting data file UUID: 79b642b0-4c36-4be3-813f-815ff5d4b99b.
+2024-12-04 10:06:32,168 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk.
+2024-12-04 10:06:32,168 - INFO - assuming be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:32,168 - INFO - task UUID: afdc2f74-eb52-41ae-b72a-30e5a4c07013...
+2024-12-04 10:06:32,169 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,169 - INFO - number of orbitals:  55
+2024-12-04 10:06:32,169 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,169 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,169 - INFO - moving on ...
+2024-12-04 10:06:32,169 - INFO - task UUID: 543e2ed4-a12d-495b-a246-1e4d905ad4a3...
+2024-12-04 10:06:32,170 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,171 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,171 - INFO - number of supporting files: 2
+2024-12-04 10:06:32,171 - INFO - supporting data file UUID: fdc83bd0-c9bd-47da-abee-99b743b36494.
+2024-12-04 10:06:32,171 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz.
+2024-12-04 10:06:32,171 - INFO - assuming fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz is an FCIDUMP file.
+2024-12-04 10:06:32,181 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,181 - INFO - instance_data_object_uuid fdc83bd0-c9bd-47da-abee-99b743b36494 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,181 - INFO - supporting data file UUID: fedfefb8-56ab-4bf5-8607-fe3950fd5962.
+2024-12-04 10:06:32,181 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk.
+2024-12-04 10:06:32,181 - INFO - assuming be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:32,181 - INFO - parsing ../problem_instances/problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
+2024-12-04 10:06:32,182 - INFO - problem_instance UUID: 7213642b-5f16-48be-d5e5-2bc42ebb8526
+2024-12-04 10:06:32,182 - INFO - problem_instance short name: ru_mono
+2024-12-04 10:06:32,182 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,182 - INFO - task UUID: 5509795a-90ce-45d6-b03d-db956a5da5b2...
+2024-12-04 10:06:32,182 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,182 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,182 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,183 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,184 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,184 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,184 - INFO - supporting data file UUID: cb60079d-5a30-4e3a-89d5-dbe95822df5e.
+2024-12-04 10:06:32,184 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz.
+2024-12-04 10:06:32,184 - INFO - assuming fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz is an FCIDUMP file.
+2024-12-04 10:06:32,194 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,194 - INFO - instance_data_object_uuid cb60079d-5a30-4e3a-89d5-dbe95822df5e is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,194 - INFO - task UUID: bc3520b5-bf25-4a43-892c-8d7e9a690fe2...
+2024-12-04 10:06:32,194 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,194 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,194 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,196 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,196 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,196 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,196 - INFO - supporting data file UUID: 4811297e-a8df-4150-9d4d-376fd0c6e9cd.
+2024-12-04 10:06:32,196 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz.
+2024-12-04 10:06:32,196 - INFO - assuming fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz is an FCIDUMP file.
+2024-12-04 10:06:32,207 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,207 - INFO - instance_data_object_uuid 4811297e-a8df-4150-9d4d-376fd0c6e9cd is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,207 - INFO - task UUID: d937e005-3688-4138-9465-426798087395...
+2024-12-04 10:06:32,207 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,207 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,208 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,209 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,209 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,209 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,210 - INFO - supporting data file UUID: 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.
+2024-12-04 10:06:32,210 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz.
+2024-12-04 10:06:32,210 - INFO - assuming fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz is an FCIDUMP file.
+2024-12-04 10:06:32,220 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,220 - INFO - instance_data_object_uuid 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,220 - INFO - task UUID: ace55695-1ca9-4153-8fd4-55ed6658cf8c...
+2024-12-04 10:06:32,220 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,221 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,221 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,222 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,222 - INFO - number of orbitals:  36
+2024-12-04 10:06:32,222 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,222 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,222 - INFO - moving on ...
+2024-12-04 10:06:32,223 - INFO - task UUID: dab492c3-27fe-4ac3-8c98-de2563caf66c...
+2024-12-04 10:06:32,223 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,223 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,223 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,224 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,224 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,224 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,224 - INFO - supporting data file UUID: 51f7d629-9a0e-4688-8562-59a5f0c0a404.
+2024-12-04 10:06:32,224 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz.
+2024-12-04 10:06:32,224 - INFO - assuming fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz is an FCIDUMP file.
+2024-12-04 10:06:32,235 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,235 - INFO - instance_data_object_uuid 51f7d629-9a0e-4688-8562-59a5f0c0a404 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,235 - INFO - task UUID: a475af8e-cb0b-4533-906d-a6b8eda313e7...
+2024-12-04 10:06:32,235 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,235 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,235 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,237 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,237 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,237 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,237 - INFO - supporting data file UUID: 7be1766a-b3f7-4779-9a69-f4358645831b.
+2024-12-04 10:06:32,237 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz.
+2024-12-04 10:06:32,237 - INFO - assuming fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz is an FCIDUMP file.
+2024-12-04 10:06:32,248 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,248 - INFO - instance_data_object_uuid 7be1766a-b3f7-4779-9a69-f4358645831b is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,248 - INFO - parsing ../problem_instances/problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
+2024-12-04 10:06:32,248 - INFO - problem_instance UUID: a8895776-3583-4884-fbc7-d6f9df21a7ac
+2024-12-04 10:06:32,249 - INFO - problem_instance short name: fe_red
+2024-12-04 10:06:32,249 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,249 - INFO - task UUID: 4970c526-817f-4c04-8d7e-797526d5948d...
+2024-12-04 10:06:32,249 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,249 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,249 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,250 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,251 - INFO - number of orbitals:  45
+2024-12-04 10:06:32,251 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,251 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,251 - INFO - moving on ...
+2024-12-04 10:06:32,251 - INFO - task UUID: d27fb590-4e90-4d5a-bdb8-37fbf22f528b...
+2024-12-04 10:06:32,251 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,251 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,251 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,252 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,253 - INFO - number of orbitals:  53
+2024-12-04 10:06:32,253 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,253 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,253 - INFO - moving on ...
+2024-12-04 10:06:32,253 - INFO - task UUID: a7cd2501-2f67-4fcd-b428-f6620f3596fe...
+2024-12-04 10:06:32,253 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,253 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,253 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,254 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,255 - INFO - number of orbitals:  58
+2024-12-04 10:06:32,255 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,255 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,255 - INFO - moving on ...
+2024-12-04 10:06:32,255 - INFO - task UUID: d3bcc63c-57ad-4346-8290-e36447186440...
+2024-12-04 10:06:32,255 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,255 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,255 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,256 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,256 - INFO - number of orbitals:  44
+2024-12-04 10:06:32,256 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,256 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,256 - INFO - moving on ...
+2024-12-04 10:06:32,256 - INFO - task UUID: 41907f9f-923d-49e3-80a9-519962110ae7...
+2024-12-04 10:06:32,257 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,257 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,257 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,258 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,258 - INFO - number of orbitals:  54
+2024-12-04 10:06:32,258 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,258 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,258 - INFO - moving on ...
+2024-12-04 10:06:32,258 - INFO - task UUID: ad9ceeaf-d7be-46b7-95a9-15bfd33f5022...
+2024-12-04 10:06:32,258 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,258 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,258 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,259 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,260 - INFO - number of orbitals:  55
+2024-12-04 10:06:32,260 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,260 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,260 - INFO - moving on ...
+2024-12-04 10:06:32,260 - INFO - task UUID: adecdd92-73c7-416d-90da-b7a3da7ed50b...
+2024-12-04 10:06:32,260 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,260 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,260 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,261 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,262 - INFO - number of orbitals:  44
+2024-12-04 10:06:32,262 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,262 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,262 - INFO - moving on ...
+2024-12-04 10:06:32,262 - INFO - task UUID: 03c70feb-49b8-4113-831a-05e3ae55c66b...
+2024-12-04 10:06:32,262 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,262 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,262 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,263 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,264 - INFO - number of orbitals:  54
+2024-12-04 10:06:32,264 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,264 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,264 - INFO - moving on ...
+2024-12-04 10:06:32,264 - INFO - task UUID: 0e936335-6370-4587-92f0-02eafaf650ed...
+2024-12-04 10:06:32,264 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,264 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,264 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,265 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,266 - INFO - number of orbitals:  55
+2024-12-04 10:06:32,266 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,266 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,266 - INFO - moving on ...
+2024-12-04 10:06:32,266 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
+2024-12-04 10:06:32,266 - INFO - problem_instance UUID: a37c86c0-1937-4f05-83ab-08a5fd104b7e
+2024-12-04 10:06:32,266 - INFO - problem_instance short name: planted_solution_0003
+2024-12-04 10:06:32,266 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,266 - INFO - task UUID: 472bbfb1-c081-4df6-b966-32ce1194ab8c...
+2024-12-04 10:06:32,267 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,267 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,267 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,267 - INFO - supporting data file UUID: efddd28a-383d-4929-9335-22e54ba2ffbe.
+2024-12-04 10:06:32,267 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz.
+2024-12-04 10:06:32,268 - INFO - assuming fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz is an FCIDUMP file.
+2024-12-04 10:06:32,278 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,278 - INFO - instance_data_object_uuid efddd28a-383d-4929-9335-22e54ba2ffbe is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,278 - INFO - parsing ../problem_instances/problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json
+2024-12-04 10:06:32,279 - INFO - problem_instance UUID: 9fbd9b4c-5ea9-4095-af7b-7d4491399e42
+2024-12-04 10:06:32,279 - INFO - problem_instance short name: c2_h4_0
+2024-12-04 10:06:32,279 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,279 - INFO - task UUID: 26423f2e-e3e1-4bbb-b2ff-52bdae87d65b...
+2024-12-04 10:06:32,280 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,280 - INFO - number of orbitals:  48
+2024-12-04 10:06:32,280 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,280 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,280 - INFO - moving on ...
+2024-12-04 10:06:32,280 - INFO - task UUID: 9757b7c2-d420-4ebb-8da7-38238951a5ca...
+2024-12-04 10:06:32,281 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,282 - INFO - number of orbitals:  116
+2024-12-04 10:06:32,282 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,282 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,282 - INFO - moving on ...
+2024-12-04 10:06:32,282 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
+2024-12-04 10:06:32,282 - INFO - problem_instance UUID: b57eb979-5c09-4974-97b4-5862e109a1ae
+2024-12-04 10:06:32,282 - INFO - problem_instance short name: planted_solution_0008
+2024-12-04 10:06:32,282 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,282 - INFO - task UUID: af56de36-35aa-44b9-8eb7-b9c1e8f7d0f3...
+2024-12-04 10:06:32,283 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,283 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,283 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,283 - INFO - supporting data file UUID: 44060124-8f2d-4a91-80a9-5a29f0f4f716.
+2024-12-04 10:06:32,283 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz.
+2024-12-04 10:06:32,283 - INFO - assuming fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz is an FCIDUMP file.
+2024-12-04 10:06:32,293 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,294 - INFO - instance_data_object_uuid 44060124-8f2d-4a91-80a9-5a29f0f4f716 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,294 - INFO - parsing ../problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json
+2024-12-04 10:06:32,294 - INFO - problem_instance UUID: a0a07bfe-aac2-4d61-9425-009953899b3b
+2024-12-04 10:06:32,294 - INFO - problem_instance short name: si_h2_singlet_0
+2024-12-04 10:06:32,294 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,294 - INFO - task UUID: 240f7830-f4e1-4301-b0af-ab8936851796...
+2024-12-04 10:06:32,295 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,295 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,295 - INFO - number of supporting files: 2
+2024-12-04 10:06:32,296 - INFO - supporting data file UUID: 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.
+2024-12-04 10:06:32,296 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz.
+2024-12-04 10:06:32,296 - INFO - assuming fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz is an FCIDUMP file.
+2024-12-04 10:06:32,306 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,306 - INFO - instance_data_object_uuid 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,306 - INFO - supporting data file UUID: d08c3329-01e1-46ce-b57b-25dfe315271e.
+2024-12-04 10:06:32,306 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk.
+2024-12-04 10:06:32,306 - INFO - assuming si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:32,306 - INFO - task UUID: 50de76ad-110a-4c09-836a-64cc60c87f9a...
+2024-12-04 10:06:32,307 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,307 - INFO - number of orbitals:  119
+2024-12-04 10:06:32,307 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,307 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,307 - INFO - moving on ...
+2024-12-04 10:06:32,307 - INFO - task UUID: 5e1dcd34-1373-4f34-b9df-d738a8cf4db6...
+2024-12-04 10:06:32,308 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,309 - INFO - number of orbitals:  62
+2024-12-04 10:06:32,309 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,309 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,309 - INFO - moving on ...
+2024-12-04 10:06:32,309 - INFO - parsing ../problem_instances/problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json
+2024-12-04 10:06:32,309 - INFO - problem_instance UUID: 9823b0dd-87b6-4793-9741-e8cbcf2b50c0
+2024-12-04 10:06:32,309 - INFO - problem_instance short name: Ti_1
+2024-12-04 10:06:32,309 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,309 - INFO - task UUID: 2cd76a23-0514-458a-b588-94e2d10564d3...
+2024-12-04 10:06:32,310 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,310 - INFO - number of orbitals:  54
+2024-12-04 10:06:32,310 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,310 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,310 - INFO - moving on ...
+2024-12-04 10:06:32,310 - INFO - task UUID: c7049602-5460-4277-8148-d9c66012f8f0...
+2024-12-04 10:06:32,311 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,312 - INFO - number of orbitals:  88
+2024-12-04 10:06:32,312 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,312 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,312 - INFO - moving on ...
+2024-12-04 10:06:32,312 - INFO - parsing ../problem_instances/problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json
+2024-12-04 10:06:32,312 - INFO - problem_instance UUID: 68f1a091-8652-4095-ba31-56f0e02e27d3
+2024-12-04 10:06:32,312 - INFO - problem_instance short name: si_o_0
+2024-12-04 10:06:32,312 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,312 - INFO - task UUID: 88a6b9fd-e159-4059-9ee5-ba718fd624dc...
+2024-12-04 10:06:32,313 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,313 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,313 - INFO - number of supporting files: 2
+2024-12-04 10:06:32,313 - INFO - supporting data file UUID: ab244b36-ab52-4cce-b50a-2b04d8c548e7.
+2024-12-04 10:06:32,313 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz.
+2024-12-04 10:06:32,313 - INFO - assuming fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz is an FCIDUMP file.
+2024-12-04 10:06:32,324 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,324 - INFO - instance_data_object_uuid ab244b36-ab52-4cce-b50a-2b04d8c548e7 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,325 - INFO - supporting data file UUID: c2098b79-b369-4b4b-be59-d4e3953debbd.
+2024-12-04 10:06:32,325 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk.
+2024-12-04 10:06:32,325 - INFO - assuming si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:32,325 - INFO - task UUID: cca08104-f5f6-407f-9c62-faadc8f29bec...
+2024-12-04 10:06:32,326 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,326 - INFO - number of orbitals:  114
+2024-12-04 10:06:32,326 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,326 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,326 - INFO - moving on ...
+2024-12-04 10:06:32,326 - INFO - task UUID: 8aa559b0-3aae-4850-a2d7-14e037ce26c0...
+2024-12-04 10:06:32,327 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,328 - INFO - number of orbitals:  64
+2024-12-04 10:06:32,328 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,328 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,328 - INFO - moving on ...
+2024-12-04 10:06:32,328 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
+2024-12-04 10:06:32,328 - INFO - problem_instance UUID: 3aaf0bb4-b412-4746-922a-c380b4024d00
+2024-12-04 10:06:32,328 - INFO - problem_instance short name: planted_solution_0007
+2024-12-04 10:06:32,328 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,328 - INFO - task UUID: d3c058ec-9b13-4a9a-aba0-d3f19091c47b...
+2024-12-04 10:06:32,329 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,329 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,329 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,329 - INFO - supporting data file UUID: c594d63e-29c7-462a-b385-f70c6d7d8350.
+2024-12-04 10:06:32,329 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz.
+2024-12-04 10:06:32,329 - INFO - assuming fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz is an FCIDUMP file.
+2024-12-04 10:06:32,340 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,340 - INFO - instance_data_object_uuid c594d63e-29c7-462a-b385-f70c6d7d8350 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,340 - INFO - parsing ../problem_instances/problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json
+2024-12-04 10:06:32,340 - INFO - problem_instance UUID: d5c7ab73-dfc1-499e-9027-601476004107
+2024-12-04 10:06:32,341 - INFO - problem_instance short name: Cu_1
+2024-12-04 10:06:32,341 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,341 - INFO - task UUID: 5f5fee92-5821-4d38-a54a-d204660f205f...
+2024-12-04 10:06:32,342 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,342 - INFO - number of orbitals:  54
+2024-12-04 10:06:32,342 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,342 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,342 - INFO - moving on ...
+2024-12-04 10:06:32,342 - INFO - task UUID: 1c7f5399-8982-4daf-81a5-7cef4e4588cc...
+2024-12-04 10:06:32,343 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,343 - INFO - number of orbitals:  88
+2024-12-04 10:06:32,343 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,343 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,343 - INFO - moving on ...
+2024-12-04 10:06:32,343 - INFO - parsing ../problem_instances/problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json
+2024-12-04 10:06:32,344 - INFO - problem_instance UUID: 67f72316-2262-44fb-8c0a-e159e1cd0cf0
+2024-12-04 10:06:32,344 - INFO - problem_instance short name: Sc_0
+2024-12-04 10:06:32,344 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,344 - INFO - task UUID: fb87d637-aaab-4e8f-8898-4ecca8bd0fe0...
+2024-12-04 10:06:32,345 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,345 - INFO - number of orbitals:  54
+2024-12-04 10:06:32,345 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,345 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,345 - INFO - moving on ...
+2024-12-04 10:06:32,345 - INFO - task UUID: 96c6a0d7-8a1e-4189-a934-833b80ade346...
+2024-12-04 10:06:32,346 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,346 - INFO - number of orbitals:  135
+2024-12-04 10:06:32,346 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,346 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,346 - INFO - moving on ...
+2024-12-04 10:06:32,346 - INFO - task UUID: dc1da839-0ccc-434c-bf9c-a3874ffc3b1c...
+2024-12-04 10:06:32,347 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,347 - INFO - number of orbitals:  88
+2024-12-04 10:06:32,347 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,347 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,347 - INFO - moving on ...
+2024-12-04 10:06:32,347 - INFO - parsing ../problem_instances/problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json
+2024-12-04 10:06:32,348 - INFO - problem_instance UUID: 02a8c4e9-9d15-4742-b4cc-7f47f69da0e5
+2024-12-04 10:06:32,348 - INFO - problem_instance short name: Cr_1
+2024-12-04 10:06:32,348 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,348 - INFO - task UUID: b24b71b9-971a-4aca-9fc0-7198d16ca9ed...
+2024-12-04 10:06:32,349 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,349 - INFO - number of orbitals:  54
+2024-12-04 10:06:32,349 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,349 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,349 - INFO - moving on ...
+2024-12-04 10:06:32,349 - INFO - task UUID: e604a906-55fa-4b3f-bf17-c24a30312b84...
+2024-12-04 10:06:32,350 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,350 - INFO - number of orbitals:  135
+2024-12-04 10:06:32,350 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,350 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,350 - INFO - moving on ...
+2024-12-04 10:06:32,350 - INFO - task UUID: f4b120e9-acd0-4c7c-89e2-cc082f52f5cf...
+2024-12-04 10:06:32,351 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,351 - INFO - number of orbitals:  88
+2024-12-04 10:06:32,351 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,351 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,351 - INFO - moving on ...
+2024-12-04 10:06:32,351 - INFO - parsing ../problem_instances/problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json
+2024-12-04 10:06:32,351 - INFO - problem_instance UUID: a14a1e28-71c5-4e23-bf6e-dd9662a6df58
+2024-12-04 10:06:32,352 - INFO - problem_instance short name: V_0
+2024-12-04 10:06:32,352 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,352 - INFO - task UUID: 0f0c8766-4bf5-4c1e-991a-9dafe9bc8f27...
+2024-12-04 10:06:32,352 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,353 - INFO - number of orbitals:  54
+2024-12-04 10:06:32,353 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,353 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,353 - INFO - moving on ...
+2024-12-04 10:06:32,353 - INFO - task UUID: 338f4b6e-775c-413b-a508-9132659ebbc3...
+2024-12-04 10:06:32,354 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,354 - INFO - number of orbitals:  88
+2024-12-04 10:06:32,354 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,354 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,354 - INFO - moving on ...
+2024-12-04 10:06:32,354 - INFO - parsing ../problem_instances/problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json
+2024-12-04 10:06:32,354 - INFO - problem_instance UUID: e0f6ed02-6502-454b-bf2c-e7994e0510f4
+2024-12-04 10:06:32,354 - INFO - problem_instance short name: c_h4_0
+2024-12-04 10:06:32,354 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,354 - INFO - task UUID: 443371ce-c80d-450d-b281-ac1c4d5ecc4d...
+2024-12-04 10:06:32,355 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,355 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,355 - INFO - number of supporting files: 2
+2024-12-04 10:06:32,355 - INFO - supporting data file UUID: a7321b5d-4730-4ace-9ff8-734ec07f3fef.
+2024-12-04 10:06:32,355 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz.
+2024-12-04 10:06:32,355 - INFO - assuming fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz is an FCIDUMP file.
+2024-12-04 10:06:32,366 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,366 - INFO - instance_data_object_uuid a7321b5d-4730-4ace-9ff8-734ec07f3fef is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,366 - INFO - supporting data file UUID: 02b1e2b3-66f7-4004-9f27-94d407ab51e1.
+2024-12-04 10:06:32,366 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk.
+2024-12-04 10:06:32,366 - INFO - assuming c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:32,366 - INFO - task UUID: f936469c-1d1e-4295-a006-84a778c1714c...
+2024-12-04 10:06:32,367 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,367 - INFO - number of orbitals:  86
+2024-12-04 10:06:32,367 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,368 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,368 - INFO - moving on ...
+2024-12-04 10:06:32,368 - INFO - parsing ../problem_instances/problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json
+2024-12-04 10:06:32,368 - INFO - problem_instance UUID: cc7044d7-28e0-4fe2-bd6b-c9c758da4776
+2024-12-04 10:06:32,368 - INFO - problem_instance short name: h2_o2_0
+2024-12-04 10:06:32,368 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,368 - INFO - task UUID: 85743547-31ba-48ff-b854-220e4b9b620f...
+2024-12-04 10:06:32,369 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,369 - INFO - number of orbitals:  38
+2024-12-04 10:06:32,369 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,369 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,369 - INFO - moving on ...
+2024-12-04 10:06:32,369 - INFO - task UUID: ae328238-7f54-43e2-bf9a-01c60563e578...
+2024-12-04 10:06:32,370 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,370 - INFO - number of orbitals:  88
+2024-12-04 10:06:32,370 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,370 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,370 - INFO - moving on ...
+2024-12-04 10:06:32,370 - INFO - parsing ../problem_instances/problem_instance.ozone.9560107e-f1ad-4480-aa51-ef03edda6e19.json
+2024-12-04 10:06:32,371 - INFO - problem_instance UUID: 9560107e-f1ad-4480-aa51-ef03edda6e19
+2024-12-04 10:06:32,371 - INFO - problem_instance short name: ozone
+2024-12-04 10:06:32,371 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,371 - INFO - task UUID: 881f5275-83eb-470c-80fe-eebb7ced30e9...
+2024-12-04 10:06:32,371 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,371 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,371 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,372 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,372 - INFO - number of orbitals:  42
+2024-12-04 10:06:32,372 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,372 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,372 - INFO - moving on ...
+2024-12-04 10:06:32,372 - INFO - task UUID: e0de65ed-e45e-46e0-a57b-c6ad4efbdafe...
+2024-12-04 10:06:32,373 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,373 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,373 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,374 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,374 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,374 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,374 - INFO - supporting data file UUID: 598f7475-c056-4a46-8d20-5159c73e5d02.
+2024-12-04 10:06:32,374 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz.
+2024-12-04 10:06:32,374 - INFO - assuming FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz is an FCIDUMP file.
+2024-12-04 10:06:32,385 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,385 - INFO - instance_data_object_uuid 598f7475-c056-4a46-8d20-5159c73e5d02 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,385 - INFO - task UUID: 6918e02b-1e04-40bf-a800-1c9ed100d261...
+2024-12-04 10:06:32,385 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,385 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,385 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,386 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,387 - INFO - number of orbitals:  90
+2024-12-04 10:06:32,387 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,387 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,387 - INFO - moving on ...
+2024-12-04 10:06:32,387 - INFO - task UUID: a2ad41b8-37bb-44e1-be3e-df1052952e9c...
+2024-12-04 10:06:32,387 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,387 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,387 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,389 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,389 - INFO - number of orbitals:  42
+2024-12-04 10:06:32,389 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,389 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,389 - INFO - moving on ...
+2024-12-04 10:06:32,389 - INFO - task UUID: b4968ccd-6711-4173-8f80-f16094b3e0cd...
+2024-12-04 10:06:32,389 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,389 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,389 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,391 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,391 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,391 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,391 - INFO - supporting data file UUID: 93698b08-3188-4961-b551-50ac2c1e62b3.
+2024-12-04 10:06:32,391 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz.
+2024-12-04 10:06:32,391 - INFO - assuming FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz is an FCIDUMP file.
+2024-12-04 10:06:32,402 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,402 - INFO - instance_data_object_uuid 93698b08-3188-4961-b551-50ac2c1e62b3 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,402 - INFO - task UUID: ee2925f1-a302-4c21-b33c-5cb30b10270f...
+2024-12-04 10:06:32,402 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,402 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,402 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,403 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,404 - INFO - number of orbitals:  90
+2024-12-04 10:06:32,404 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,404 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,404 - INFO - moving on ...
+2024-12-04 10:06:32,404 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
+2024-12-04 10:06:32,404 - INFO - problem_instance UUID: bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8
+2024-12-04 10:06:32,404 - INFO - problem_instance short name: planted_solution_0010
+2024-12-04 10:06:32,404 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,404 - INFO - task UUID: 7cc1ed5c-0dcb-4315-9e51-2ae94b5cdd02...
+2024-12-04 10:06:32,406 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,406 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,406 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,406 - INFO - supporting data file UUID: eea867d0-285e-462d-94ab-15579c782be7.
+2024-12-04 10:06:32,406 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz.
+2024-12-04 10:06:32,406 - INFO - assuming fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz is an FCIDUMP file.
+2024-12-04 10:06:32,416 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,416 - INFO - instance_data_object_uuid eea867d0-285e-462d-94ab-15579c782be7 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,416 - INFO - parsing ../problem_instances/problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json
+2024-12-04 10:06:32,416 - INFO - problem_instance UUID: 11c8be98-d9c9-40ea-8d88-ea8c555028f6
+2024-12-04 10:06:32,416 - INFO - problem_instance short name: Mn_1
+2024-12-04 10:06:32,416 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,417 - INFO - task UUID: 9d82f7d4-165d-4499-8add-361a770d1d44...
+2024-12-04 10:06:32,418 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,418 - INFO - number of orbitals:  54
+2024-12-04 10:06:32,418 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,418 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,418 - INFO - moving on ...
+2024-12-04 10:06:32,418 - INFO - task UUID: 29eecba9-3d4d-4672-8b19-475f53b2f1be...
+2024-12-04 10:06:32,419 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,419 - INFO - number of orbitals:  88
+2024-12-04 10:06:32,419 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,419 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,419 - INFO - moving on ...
+2024-12-04 10:06:32,419 - INFO - parsing ../problem_instances/problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json
+2024-12-04 10:06:32,419 - INFO - problem_instance UUID: e48e7467-1fcd-478b-a599-f4ce881c57b9
+2024-12-04 10:06:32,419 - INFO - problem_instance short name: li_f_0
+2024-12-04 10:06:32,419 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,420 - INFO - task UUID: 80043b93-039c-4d5a-abcb-84b8f25f7abb...
+2024-12-04 10:06:32,421 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,421 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,421 - INFO - number of supporting files: 2
+2024-12-04 10:06:32,421 - INFO - supporting data file UUID: 19cf5a4d-e90f-4ab1-a062-b20089724a63.
+2024-12-04 10:06:32,421 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz.
+2024-12-04 10:06:32,421 - INFO - assuming fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz is an FCIDUMP file.
+2024-12-04 10:06:32,431 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,431 - INFO - instance_data_object_uuid 19cf5a4d-e90f-4ab1-a062-b20089724a63 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,431 - INFO - supporting data file UUID: e04452b6-2617-4dd7-a493-1d3e5e02639a.
+2024-12-04 10:06:32,431 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk.
+2024-12-04 10:06:32,431 - INFO - assuming li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:32,431 - INFO - task UUID: 0485949f-722c-49ee-a748-eec54801f021...
+2024-12-04 10:06:32,432 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,432 - INFO - number of orbitals:  110
+2024-12-04 10:06:32,432 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,432 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,433 - INFO - moving on ...
+2024-12-04 10:06:32,433 - INFO - task UUID: b80345ff-5df9-4fb3-86ab-0a25188b296d...
+2024-12-04 10:06:32,433 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,434 - INFO - number of orbitals:  60
+2024-12-04 10:06:32,434 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,434 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,434 - INFO - moving on ...
+2024-12-04 10:06:32,434 - INFO - parsing ../problem_instances/problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json
+2024-12-04 10:06:32,434 - INFO - problem_instance UUID: 2140edd4-8eb3-4270-b753-278334998e3d
+2024-12-04 10:06:32,434 - INFO - problem_instance short name: CrO_0
+2024-12-04 10:06:32,434 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,434 - INFO - task UUID: e0101b06-dfd6-4caa-8580-a9815b225204...
+2024-12-04 10:06:32,435 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,435 - INFO - number of orbitals:  76
+2024-12-04 10:06:32,435 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,435 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,435 - INFO - moving on ...
+2024-12-04 10:06:32,435 - INFO - parsing ../problem_instances/problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json
+2024-12-04 10:06:32,435 - INFO - problem_instance UUID: 0b91f99e-8de5-415d-a78e-f80e45d621ca
+2024-12-04 10:06:32,435 - INFO - problem_instance short name: TiO_0
+2024-12-04 10:06:32,435 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,435 - INFO - task UUID: 84aa9e2d-18e6-4689-9274-28e89ef44080...
+2024-12-04 10:06:32,436 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,436 - INFO - number of orbitals:  76
+2024-12-04 10:06:32,436 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,436 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,437 - INFO - moving on ...
+2024-12-04 10:06:32,437 - INFO - parsing ../problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json
+2024-12-04 10:06:32,437 - INFO - problem_instance UUID: 674b572a-3d6d-4418-8cc2-4755d90367ee
+2024-12-04 10:06:32,437 - INFO - problem_instance short name: h3_c_s_h_0
+2024-12-04 10:06:32,437 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,437 - INFO - task UUID: ff159145-fd97-486b-bf16-fc766b362ea3...
+2024-12-04 10:06:32,438 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,438 - INFO - number of orbitals:  52
+2024-12-04 10:06:32,438 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,438 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,438 - INFO - moving on ...
+2024-12-04 10:06:32,438 - INFO - parsing ../problem_instances/problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json
+2024-12-04 10:06:32,438 - INFO - problem_instance UUID: 208f2e50-2b56-4e72-815a-cba5cec1264c
+2024-12-04 10:06:32,438 - INFO - problem_instance short name: h2_s_0
+2024-12-04 10:06:32,438 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,438 - INFO - task UUID: f2f09d9f-8328-4d4a-ba91-089f9e56bf0d...
+2024-12-04 10:06:32,439 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,439 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,439 - INFO - number of supporting files: 2
+2024-12-04 10:06:32,439 - INFO - supporting data file UUID: 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.
+2024-12-04 10:06:32,439 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz.
+2024-12-04 10:06:32,439 - INFO - assuming fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz is an FCIDUMP file.
+2024-12-04 10:06:32,449 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,449 - INFO - instance_data_object_uuid 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,449 - INFO - supporting data file UUID: b28fc567-776a-49e9-b537-f885125f2e41.
+2024-12-04 10:06:32,449 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk.
+2024-12-04 10:06:32,449 - INFO - assuming h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:32,449 - INFO - task UUID: 3d5186f9-82b3-4de0-9bc1-242d7bdb678a...
+2024-12-04 10:06:32,450 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,451 - INFO - number of orbitals:  119
+2024-12-04 10:06:32,451 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,451 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,451 - INFO - moving on ...
+2024-12-04 10:06:32,451 - INFO - task UUID: ec0baf59-05f5-49df-b5e5-8f887d822a10...
+2024-12-04 10:06:32,452 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,452 - INFO - number of orbitals:  62
+2024-12-04 10:06:32,452 - INFO - too many orbitals!  we are only considering max_num_orbitals 35.
+2024-12-04 10:06:32,452 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,452 - INFO - moving on ...
+2024-12-04 10:06:32,452 - INFO - parsing ../problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json
+2024-12-04 10:06:32,452 - INFO - problem_instance UUID: b8fe08a4-82fe-4636-9812-b1e0666f95b5
+2024-12-04 10:06:32,452 - INFO - problem_instance short name: Cr_0
+2024-12-04 10:06:32,452 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,452 - INFO - task UUID: 5d85532e-9116-48a1-9810-7925c9ed9c57...
+2024-12-04 10:06:32,453 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,453 - INFO - number of orbitals:  54
+2024-12-04 10:06:32,453 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,453 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,453 - INFO - moving on ...
+2024-12-04 10:06:32,453 - INFO - task UUID: 35b59fd4-e046-4d69-ba52-4b94a7777ac3...
+2024-12-04 10:06:32,454 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,454 - INFO - number of orbitals:  88
+2024-12-04 10:06:32,455 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,455 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,455 - INFO - moving on ...
+2024-12-04 10:06:32,455 - INFO - parsing ../problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json
+2024-12-04 10:06:32,455 - INFO - problem_instance UUID: 3f141f05-532b-478d-b38a-2ae07baadc88
+2024-12-04 10:06:32,455 - INFO - problem_instance short name: na_cl_0
+2024-12-04 10:06:32,455 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,455 - INFO - task UUID: da831b60-89ce-4c01-96f9-c9f8a4512aab...
+2024-12-04 10:06:32,456 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,456 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,456 - INFO - number of supporting files: 2
+2024-12-04 10:06:32,456 - INFO - supporting data file UUID: cd31956d-bef5-4112-9959-510170644e72.
+2024-12-04 10:06:32,456 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz.
+2024-12-04 10:06:32,456 - INFO - assuming fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz is an FCIDUMP file.
+2024-12-04 10:06:32,466 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,466 - INFO - instance_data_object_uuid cd31956d-bef5-4112-9959-510170644e72 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,466 - INFO - supporting data file UUID: 54f78447-2f62-48c7-a584-037808c4e08c.
+2024-12-04 10:06:32,466 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk.
+2024-12-04 10:06:32,466 - INFO - assuming na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:32,466 - INFO - task UUID: a2f9649f-0f47-4a5d-a6a7-b0bebc848797...
+2024-12-04 10:06:32,468 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,468 - INFO - number of orbitals:  118
+2024-12-04 10:06:32,468 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,468 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,468 - INFO - moving on ...
+2024-12-04 10:06:32,468 - INFO - task UUID: 01ec60f7-d38a-4c33-a498-659a388e10ee...
+2024-12-04 10:06:32,469 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,469 - INFO - number of orbitals:  68
+2024-12-04 10:06:32,469 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,469 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,469 - INFO - moving on ...
+2024-12-04 10:06:32,469 - INFO - parsing ../problem_instances/problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json
+2024-12-04 10:06:32,469 - INFO - problem_instance UUID: 9bd9cde6-6daa-441a-984e-ae1c1c051e91
+2024-12-04 10:06:32,469 - INFO - problem_instance short name: n2_0
+2024-12-04 10:06:32,470 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,470 - INFO - task UUID: b9c35349-927d-47d5-8e0c-e054bbf4e4e0...
+2024-12-04 10:06:32,471 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,471 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,471 - INFO - number of supporting files: 2
+2024-12-04 10:06:32,471 - INFO - supporting data file UUID: 60c52c22-d27a-4544-8b9c-6022507611f9.
+2024-12-04 10:06:32,471 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz.
+2024-12-04 10:06:32,471 - INFO - assuming fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz is an FCIDUMP file.
+2024-12-04 10:06:32,481 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,481 - INFO - instance_data_object_uuid 60c52c22-d27a-4544-8b9c-6022507611f9 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,481 - INFO - supporting data file UUID: a107e4ce-0b43-437a-8c59-c2c249d1798d.
+2024-12-04 10:06:32,481 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk.
+2024-12-04 10:06:32,481 - INFO - assuming n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:32,481 - INFO - task UUID: 9eed79e4-b195-4474-b280-fe9166a7a241...
+2024-12-04 10:06:32,483 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,483 - INFO - number of orbitals:  110
+2024-12-04 10:06:32,483 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,483 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,483 - INFO - moving on ...
+2024-12-04 10:06:32,483 - INFO - task UUID: 666185aa-b65d-4f73-8846-ae9693388d9d...
+2024-12-04 10:06:32,484 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,484 - INFO - number of orbitals:  60
+2024-12-04 10:06:32,484 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,484 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,484 - INFO - moving on ...
+2024-12-04 10:06:32,484 - INFO - parsing ../problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json
+2024-12-04 10:06:32,484 - INFO - problem_instance UUID: 7ca1486c-06a5-47c1-b8ab-eab491ffc68b
+2024-12-04 10:06:32,484 - INFO - problem_instance short name: c_h2_singlet_0
+2024-12-04 10:06:32,484 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,484 - INFO - task UUID: 5f0ac7ac-1dcc-46a6-bfa0-6e76c73a0bdd...
+2024-12-04 10:06:32,485 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,486 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,486 - INFO - number of supporting files: 2
+2024-12-04 10:06:32,486 - INFO - supporting data file UUID: 290cfb48-dbdd-4915-bbaf-b0bc69fa070c.
+2024-12-04 10:06:32,486 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz.
+2024-12-04 10:06:32,486 - INFO - assuming fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz is an FCIDUMP file.
+2024-12-04 10:06:32,496 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,496 - INFO - instance_data_object_uuid 290cfb48-dbdd-4915-bbaf-b0bc69fa070c is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,496 - INFO - supporting data file UUID: c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.
+2024-12-04 10:06:32,496 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk.
+2024-12-04 10:06:32,496 - INFO - assuming c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:32,496 - INFO - task UUID: 6a16e45d-545d-4827-9617-3c83fb323a97...
+2024-12-04 10:06:32,498 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,498 - INFO - number of orbitals:  115
+2024-12-04 10:06:32,498 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,498 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,498 - INFO - moving on ...
+2024-12-04 10:06:32,498 - INFO - task UUID: 8fa0ddcf-9b98-4144-8250-522f38c28b02...
+2024-12-04 10:06:32,499 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,499 - INFO - number of orbitals:  58
+2024-12-04 10:06:32,499 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,499 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,499 - INFO - moving on ...
+2024-12-04 10:06:32,499 - INFO - parsing ../problem_instances/problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json
+2024-12-04 10:06:32,499 - INFO - problem_instance UUID: 0ca102a7-dad4-4d42-8c73-9acfa45378d7
+2024-12-04 10:06:32,499 - INFO - problem_instance short name: c2_h2_0
+2024-12-04 10:06:32,499 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,499 - INFO - task UUID: 2761e36e-f001-42af-8086-f507b5643ec8...
+2024-12-04 10:06:32,500 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,501 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,501 - INFO - number of supporting files: 2
+2024-12-04 10:06:32,501 - INFO - supporting data file UUID: 5b507b3d-b6fc-4e13-9586-06113819d99f.
+2024-12-04 10:06:32,501 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz.
+2024-12-04 10:06:32,501 - INFO - assuming fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz is an FCIDUMP file.
+2024-12-04 10:06:32,511 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,512 - INFO - instance_data_object_uuid 5b507b3d-b6fc-4e13-9586-06113819d99f is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,512 - INFO - supporting data file UUID: 7d37092e-ec2a-4cc0-b18a-211e358f2a3d.
+2024-12-04 10:06:32,512 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk.
+2024-12-04 10:06:32,512 - INFO - assuming c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:32,512 - INFO - task UUID: b1352b0c-aa96-4f58-a0e2-356d3c43c8a1...
+2024-12-04 10:06:32,513 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,513 - INFO - number of orbitals:  88
+2024-12-04 10:06:32,513 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,513 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,513 - INFO - moving on ...
+2024-12-04 10:06:32,513 - INFO - parsing ../problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
+2024-12-04 10:06:32,514 - INFO - problem_instance UUID: dc8bdc56-5ebd-4996-6b81-81b1a06d8c76
+2024-12-04 10:06:32,514 - INFO - problem_instance short name: blue_dimer
+2024-12-04 10:06:32,514 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,514 - INFO - task UUID: 9da97ef6-4bad-4c82-8576-9b8e539a7ba8...
+2024-12-04 10:06:32,514 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,514 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,514 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,515 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,516 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,516 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,516 - INFO - supporting data file UUID: 46967cfc-d867-40e8-bef0-9655c46cef29.
+2024-12-04 10:06:32,516 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz.
+2024-12-04 10:06:32,516 - INFO - assuming fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz is an FCIDUMP file.
+2024-12-04 10:06:32,526 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,527 - INFO - instance_data_object_uuid 46967cfc-d867-40e8-bef0-9655c46cef29 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,527 - INFO - task UUID: f20db1b1-86e3-4ddf-96ff-a6d37f331935...
+2024-12-04 10:06:32,527 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,527 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,527 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,528 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,529 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,529 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,529 - INFO - supporting data file UUID: 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.
+2024-12-04 10:06:32,529 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz.
+2024-12-04 10:06:32,529 - INFO - assuming fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz is an FCIDUMP file.
+2024-12-04 10:06:32,539 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,539 - INFO - instance_data_object_uuid 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,539 - INFO - task UUID: 742be33c-0982-4b06-b324-1d86242e28d9...
+2024-12-04 10:06:32,539 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,539 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,539 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,541 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,541 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,541 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,542 - INFO - supporting data file UUID: 7db0f859-073f-46af-9325-016a67229a4b.
+2024-12-04 10:06:32,542 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz.
+2024-12-04 10:06:32,542 - INFO - assuming fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz is an FCIDUMP file.
+2024-12-04 10:06:32,552 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,552 - INFO - instance_data_object_uuid 7db0f859-073f-46af-9325-016a67229a4b is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,552 - INFO - task UUID: 3b49563d-948a-4ecb-84a0-d3c0c2c0d217...
+2024-12-04 10:06:32,552 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,553 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,553 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,554 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,554 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,554 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,554 - INFO - supporting data file UUID: 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.
+2024-12-04 10:06:32,554 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz.
+2024-12-04 10:06:32,554 - INFO - assuming fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz is an FCIDUMP file.
+2024-12-04 10:06:32,565 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,565 - INFO - instance_data_object_uuid 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,565 - INFO - task UUID: 950da653-13ce-4cd7-95d8-5045ab03d4bc...
+2024-12-04 10:06:32,565 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,565 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,565 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,567 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,567 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,567 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,567 - INFO - supporting data file UUID: a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.
+2024-12-04 10:06:32,567 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz.
+2024-12-04 10:06:32,567 - INFO - assuming fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz is an FCIDUMP file.
+2024-12-04 10:06:32,578 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,578 - INFO - instance_data_object_uuid a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,578 - INFO - task UUID: 13821f5c-78a6-485c-9006-a17a234cde9f...
+2024-12-04 10:06:32,578 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,578 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,578 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,579 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,580 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,580 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,580 - INFO - supporting data file UUID: d9707874-28d5-48b6-824e-a2e6c8753437.
+2024-12-04 10:06:32,580 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz.
+2024-12-04 10:06:32,580 - INFO - assuming fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz is an FCIDUMP file.
+2024-12-04 10:06:32,590 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,590 - INFO - instance_data_object_uuid d9707874-28d5-48b6-824e-a2e6c8753437 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,590 - INFO - task UUID: 765594e5-44ac-41a2-89a7-f2ac03536379...
+2024-12-04 10:06:32,590 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,590 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,590 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,592 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,593 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,593 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,593 - INFO - supporting data file UUID: 727ab190-e399-4bb6-a9b3-20ae57789bac.
+2024-12-04 10:06:32,593 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz.
+2024-12-04 10:06:32,593 - INFO - assuming fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz is an FCIDUMP file.
+2024-12-04 10:06:32,604 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,604 - INFO - instance_data_object_uuid 727ab190-e399-4bb6-a9b3-20ae57789bac is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,604 - INFO - task UUID: 858b9683-fc6c-4ebe-8c33-27f0d848f24f...
+2024-12-04 10:06:32,605 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,605 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,605 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,606 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,607 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,607 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,607 - INFO - supporting data file UUID: e986eb83-6b9d-439e-85ca-a9b931eef4a2.
+2024-12-04 10:06:32,607 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz.
+2024-12-04 10:06:32,607 - INFO - assuming fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz is an FCIDUMP file.
+2024-12-04 10:06:32,617 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,618 - INFO - instance_data_object_uuid e986eb83-6b9d-439e-85ca-a9b931eef4a2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,618 - INFO - task UUID: 1a013e9f-7eab-4a1b-b486-1d9e2d99e754...
+2024-12-04 10:06:32,618 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,618 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,618 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,619 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,620 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,620 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,620 - INFO - supporting data file UUID: 6bf3207c-664b-4ed3-8e74-82b42e277234.
+2024-12-04 10:06:32,620 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz.
+2024-12-04 10:06:32,620 - INFO - assuming fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz is an FCIDUMP file.
+2024-12-04 10:06:32,631 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,631 - INFO - instance_data_object_uuid 6bf3207c-664b-4ed3-8e74-82b42e277234 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,631 - INFO - task UUID: 001a0d11-165a-49c5-a334-643023029f40...
+2024-12-04 10:06:32,631 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,631 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,631 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,633 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,633 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,633 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,633 - INFO - supporting data file UUID: fb3ecfad-6450-423e-aa58-d5cddab6f0f6.
+2024-12-04 10:06:32,633 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz.
+2024-12-04 10:06:32,634 - INFO - assuming fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz is an FCIDUMP file.
+2024-12-04 10:06:32,644 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,644 - INFO - instance_data_object_uuid fb3ecfad-6450-423e-aa58-d5cddab6f0f6 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,644 - INFO - task UUID: 1c9508e3-b9fe-44f1-ae58-c6339ef43f47...
+2024-12-04 10:06:32,644 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,644 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,644 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,645 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,646 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,646 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,646 - INFO - supporting data file UUID: dc406285-bac1-4b99-afbf-06728b7d699b.
+2024-12-04 10:06:32,646 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz.
+2024-12-04 10:06:32,646 - INFO - assuming fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz is an FCIDUMP file.
+2024-12-04 10:06:32,656 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,657 - INFO - instance_data_object_uuid dc406285-bac1-4b99-afbf-06728b7d699b is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,657 - INFO - task UUID: 6713517a-ab65-4381-aae1-0839dcd6c1a0...
+2024-12-04 10:06:32,657 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,657 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,657 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,658 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,659 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,659 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,659 - INFO - supporting data file UUID: af9d6a83-7898-4c13-80eb-a83a533ebf2d.
+2024-12-04 10:06:32,659 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz.
+2024-12-04 10:06:32,659 - INFO - assuming fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz is an FCIDUMP file.
+2024-12-04 10:06:32,669 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,669 - INFO - instance_data_object_uuid af9d6a83-7898-4c13-80eb-a83a533ebf2d is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,669 - INFO - parsing ../problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json
+2024-12-04 10:06:32,670 - INFO - problem_instance UUID: e2212cdf-adef-454a-b218-05041d723c55
+2024-12-04 10:06:32,670 - INFO - problem_instance short name: MnO_0
+2024-12-04 10:06:32,670 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,670 - INFO - task UUID: f0ee8150-86e2-4f9e-ae35-95af38f3c69e...
+2024-12-04 10:06:32,671 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,671 - INFO - number of orbitals:  76
+2024-12-04 10:06:32,671 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,671 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,671 - INFO - moving on ...
+2024-12-04 10:06:32,671 - INFO - parsing ../problem_instances/problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json
+2024-12-04 10:06:32,671 - INFO - problem_instance UUID: 05abb33d-ecea-406f-8832-31a814b26dfd
+2024-12-04 10:06:32,672 - INFO - problem_instance short name: Fe_0
+2024-12-04 10:06:32,672 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,672 - INFO - task UUID: 5b8f4746-a08b-4ec5-92e2-ce55cc2fdb75...
+2024-12-04 10:06:32,673 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,673 - INFO - number of orbitals:  54
+2024-12-04 10:06:32,673 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,673 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,673 - INFO - moving on ...
+2024-12-04 10:06:32,673 - INFO - task UUID: c63f5f9b-ee73-4887-949b-dd1e74c31874...
+2024-12-04 10:06:32,674 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,674 - INFO - number of orbitals:  88
+2024-12-04 10:06:32,674 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,674 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,674 - INFO - moving on ...
+2024-12-04 10:06:32,674 - INFO - parsing ../problem_instances/problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json
+2024-12-04 10:06:32,674 - INFO - problem_instance UUID: d5c7ab73-dfc1-499e-9027-601476004107
+2024-12-04 10:06:32,674 - INFO - problem_instance short name: Cu_1
+2024-12-04 10:06:32,675 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,675 - INFO - task UUID: 5f5fee92-5821-4d38-a54a-d204660f205f...
+2024-12-04 10:06:32,675 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,676 - INFO - number of orbitals:  54
+2024-12-04 10:06:32,676 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,676 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,676 - INFO - moving on ...
+2024-12-04 10:06:32,676 - INFO - task UUID: 1c7f5399-8982-4daf-81a5-7cef4e4588cc...
+2024-12-04 10:06:32,677 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,677 - INFO - number of orbitals:  88
+2024-12-04 10:06:32,677 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,677 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,677 - INFO - moving on ...
+2024-12-04 10:06:32,677 - INFO - parsing ../problem_instances/problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
+2024-12-04 10:06:32,677 - INFO - problem_instance UUID: 664ec8e4-09d5-41cc-6266-ddb26219366f
+2024-12-04 10:06:32,678 - INFO - problem_instance short name: mo_n2
+2024-12-04 10:06:32,678 - INFO - contains 4 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,678 - INFO - task UUID: 00ba4917-d66a-4335-819f-43390dfc9929...
+2024-12-04 10:06:32,678 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,678 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,678 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,679 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,679 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,679 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,679 - INFO - supporting data file UUID: 23aa47ca-9afe-4086-bd97-75de310e033e.
+2024-12-04 10:06:32,679 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz.
+2024-12-04 10:06:32,679 - INFO - assuming fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz is an FCIDUMP file.
+2024-12-04 10:06:32,689 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,690 - INFO - instance_data_object_uuid 23aa47ca-9afe-4086-bd97-75de310e033e is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,690 - INFO - task UUID: b9cc699a-80f8-4280-9731-23dee4d5a6a5...
+2024-12-04 10:06:32,690 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,690 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,690 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,691 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,691 - INFO - number of orbitals:  46
+2024-12-04 10:06:32,692 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,692 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,692 - INFO - moving on ...
+2024-12-04 10:06:32,692 - INFO - task UUID: dfd78a05-437d-4667-88d7-7e2a3384b816...
+2024-12-04 10:06:32,692 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,692 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,692 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,693 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,693 - INFO - number of orbitals:  46
+2024-12-04 10:06:32,693 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,693 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,693 - INFO - moving on ...
+2024-12-04 10:06:32,693 - INFO - task UUID: 35c1aee4-4ef3-4e18-bc2a-377cf45e8fa1...
+2024-12-04 10:06:32,693 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,694 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,694 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,695 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,695 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,695 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,695 - INFO - supporting data file UUID: 77c12db8-c32e-4f88-8552-9762a0fff763.
+2024-12-04 10:06:32,695 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz.
+2024-12-04 10:06:32,695 - INFO - assuming fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz is an FCIDUMP file.
+2024-12-04 10:06:32,705 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,705 - INFO - instance_data_object_uuid 77c12db8-c32e-4f88-8552-9762a0fff763 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,705 - INFO - parsing ../problem_instances/problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json
+2024-12-04 10:06:32,706 - INFO - problem_instance UUID: d712afaf-6ec4-42d9-b5fd-1edee3ec1046
+2024-12-04 10:06:32,706 - INFO - problem_instance short name: O_1
+2024-12-04 10:06:32,706 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,706 - INFO - task UUID: 752966e5-7de7-4506-82ae-6b22cd54b1c1...
+2024-12-04 10:06:32,707 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,707 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,707 - INFO - number of supporting files: 2
+2024-12-04 10:06:32,707 - INFO - supporting data file UUID: 0767fb16-25bd-4f1c-b134-6b536191b36e.
+2024-12-04 10:06:32,707 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz.
+2024-12-04 10:06:32,707 - INFO - assuming fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz is an FCIDUMP file.
+2024-12-04 10:06:32,717 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,718 - INFO - instance_data_object_uuid 0767fb16-25bd-4f1c-b134-6b536191b36e is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,718 - INFO - supporting data file UUID: db942588-339b-4fb6-a293-f853ebb812d7.
+2024-12-04 10:06:32,718 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk.
+2024-12-04 10:06:32,718 - INFO - assuming O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:32,718 - INFO - task UUID: 64122cc6-e1bb-4c11-8d00-2189d27194f1...
+2024-12-04 10:06:32,719 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,719 - INFO - number of orbitals:  79
+2024-12-04 10:06:32,719 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,719 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,719 - INFO - moving on ...
+2024-12-04 10:06:32,719 - INFO - task UUID: f9bdbb3b-91b6-43f3-93ca-bef1e10d3835...
+2024-12-04 10:06:32,720 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,721 - INFO - number of orbitals:  45
+2024-12-04 10:06:32,721 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,721 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,721 - INFO - moving on ...
+2024-12-04 10:06:32,721 - INFO - parsing ../problem_instances/problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json
+2024-12-04 10:06:32,721 - INFO - problem_instance UUID: ea2e13c5-6d80-466e-bd6b-6289e10ed82b
+2024-12-04 10:06:32,721 - INFO - problem_instance short name: h_o_cl_0
+2024-12-04 10:06:32,721 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,721 - INFO - task UUID: bd44e482-057d-42c3-a052-cbd952fa8025...
+2024-12-04 10:06:32,722 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,722 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,722 - INFO - number of supporting files: 2
+2024-12-04 10:06:32,722 - INFO - supporting data file UUID: 95dec49b-7d4e-4889-9e31-97e21db7b329.
+2024-12-04 10:06:32,722 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz.
+2024-12-04 10:06:32,722 - INFO - assuming fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz is an FCIDUMP file.
+2024-12-04 10:06:32,733 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,733 - INFO - instance_data_object_uuid 95dec49b-7d4e-4889-9e31-97e21db7b329 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,733 - INFO - supporting data file UUID: aa593c42-1dff-4302-b3f6-85eb6945f108.
+2024-12-04 10:06:32,733 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk.
+2024-12-04 10:06:32,733 - INFO - assuming h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:32,733 - INFO - task UUID: fea4b4a2-64a1-45c3-a760-83aec702bdca...
+2024-12-04 10:06:32,734 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,735 - INFO - number of orbitals:  78
+2024-12-04 10:06:32,735 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,735 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,735 - INFO - moving on ...
+2024-12-04 10:06:32,735 - INFO - parsing ../problem_instances/problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json
+2024-12-04 10:06:32,735 - INFO - problem_instance UUID: 1448d27d-bfa9-470f-a6c8-864a295b66f4
+2024-12-04 10:06:32,735 - INFO - problem_instance short name: Cu_0
+2024-12-04 10:06:32,735 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,735 - INFO - task UUID: 7f0518e8-e2c8-4912-8268-4de4cd504084...
+2024-12-04 10:06:32,736 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,736 - INFO - number of orbitals:  54
+2024-12-04 10:06:32,736 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,736 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,736 - INFO - moving on ...
+2024-12-04 10:06:32,736 - INFO - task UUID: 0f5171c4-cf55-4a82-99a2-c72edebce9c9...
+2024-12-04 10:06:32,737 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,737 - INFO - number of orbitals:  88
+2024-12-04 10:06:32,737 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,738 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,738 - INFO - moving on ...
+2024-12-04 10:06:32,738 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
+2024-12-04 10:06:32,738 - INFO - problem_instance UUID: 3d3b9e8a-7842-4ca1-bd82-eddb9804972d
+2024-12-04 10:06:32,738 - INFO - problem_instance short name: planted_solution_0001
+2024-12-04 10:06:32,738 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,738 - INFO - task UUID: be3812d3-5975-4736-8a23-96d64e50e66a...
+2024-12-04 10:06:32,739 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,739 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,739 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,739 - INFO - supporting data file UUID: 3add17d8-cb86-4ae5-8474-96d272269d80.
+2024-12-04 10:06:32,739 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz.
+2024-12-04 10:06:32,739 - INFO - assuming fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz is an FCIDUMP file.
+2024-12-04 10:06:32,749 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,749 - INFO - instance_data_object_uuid 3add17d8-cb86-4ae5-8474-96d272269d80 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,749 - INFO - parsing ../problem_instances/problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json
+2024-12-04 10:06:32,749 - INFO - problem_instance UUID: 886ad5bf-d487-48c8-b08c-c9f82b84ed5d
+2024-12-04 10:06:32,749 - INFO - problem_instance short name: CuO_0
+2024-12-04 10:06:32,749 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,749 - INFO - task UUID: 37e1f17b-384d-423d-860b-c75b9dcff951...
+2024-12-04 10:06:32,751 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,751 - INFO - number of orbitals:  76
+2024-12-04 10:06:32,751 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,751 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,751 - INFO - moving on ...
+2024-12-04 10:06:32,751 - INFO - parsing ../problem_instances/problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json
+2024-12-04 10:06:32,751 - INFO - problem_instance UUID: 0b91f99e-8de5-415d-a78e-f80e45d621ca
+2024-12-04 10:06:32,751 - INFO - problem_instance short name: TiO_0
+2024-12-04 10:06:32,751 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,751 - INFO - task UUID: 84aa9e2d-18e6-4689-9274-28e89ef44080...
+2024-12-04 10:06:32,752 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,752 - INFO - number of orbitals:  76
+2024-12-04 10:06:32,752 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,752 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,752 - INFO - moving on ...
+2024-12-04 10:06:32,752 - INFO - parsing ../problem_instances/problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json
+2024-12-04 10:06:32,753 - INFO - problem_instance UUID: e3e78b41-577d-4536-a63f-7e968eeb6493
+2024-12-04 10:06:32,753 - INFO - problem_instance short name: f2_0
+2024-12-04 10:06:32,753 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,753 - INFO - task UUID: 94fc2317-29af-43a1-aaec-dade9850ca27...
+2024-12-04 10:06:32,754 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,754 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,754 - INFO - number of supporting files: 2
+2024-12-04 10:06:32,754 - INFO - supporting data file UUID: ac269a87-2bc4-458e-8f4a-64f524c77044.
+2024-12-04 10:06:32,754 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz.
+2024-12-04 10:06:32,754 - INFO - assuming fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz is an FCIDUMP file.
+2024-12-04 10:06:32,764 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,764 - INFO - instance_data_object_uuid ac269a87-2bc4-458e-8f4a-64f524c77044 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,765 - INFO - supporting data file UUID: 6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.
+2024-12-04 10:06:32,765 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk.
+2024-12-04 10:06:32,765 - INFO - assuming f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:32,765 - INFO - task UUID: fa8e83f2-cec5-4609-9b77-d713608a6b53...
+2024-12-04 10:06:32,766 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,766 - INFO - number of orbitals:  110
+2024-12-04 10:06:32,766 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,766 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,766 - INFO - moving on ...
+2024-12-04 10:06:32,766 - INFO - task UUID: 3fb371ad-c738-40ae-b9ae-80e5bce8f2ac...
+2024-12-04 10:06:32,767 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,767 - INFO - number of orbitals:  60
+2024-12-04 10:06:32,767 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,767 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,767 - INFO - moving on ...
+2024-12-04 10:06:32,767 - INFO - parsing ../problem_instances/problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json
+2024-12-04 10:06:32,768 - INFO - problem_instance UUID: 1d0b8322-24b3-407a-8246-07444bb020be
+2024-12-04 10:06:32,768 - INFO - problem_instance short name: s_o2_0
+2024-12-04 10:06:32,768 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,768 - INFO - task UUID: c7cd47fa-1bbd-4859-a0c8-3fd5c287c6db...
+2024-12-04 10:06:32,769 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,769 - INFO - number of orbitals:  46
+2024-12-04 10:06:32,769 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,769 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,769 - INFO - moving on ...
+2024-12-04 10:06:32,769 - INFO - task UUID: 84243fc5-4284-4393-bb1d-b73bf600eb26...
+2024-12-04 10:06:32,770 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,770 - INFO - number of orbitals:  94
+2024-12-04 10:06:32,770 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,770 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,770 - INFO - moving on ...
+2024-12-04 10:06:32,770 - INFO - parsing ../problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json
+2024-12-04 10:06:32,771 - INFO - problem_instance UUID: 0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57
+2024-12-04 10:06:32,771 - INFO - problem_instance short name: p_h3_0
+2024-12-04 10:06:32,771 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,771 - INFO - task UUID: af399f2b-a4f8-4fec-aca2-7c126ed989a5...
+2024-12-04 10:06:32,772 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,772 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,772 - INFO - number of supporting files: 2
+2024-12-04 10:06:32,772 - INFO - supporting data file UUID: 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.
+2024-12-04 10:06:32,772 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz.
+2024-12-04 10:06:32,772 - INFO - assuming fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz is an FCIDUMP file.
+2024-12-04 10:06:32,783 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,783 - INFO - instance_data_object_uuid 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,783 - INFO - supporting data file UUID: e7dafb07-2975-4414-9924-2f8037778aee.
+2024-12-04 10:06:32,783 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk.
+2024-12-04 10:06:32,783 - INFO - assuming p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:32,783 - INFO - task UUID: 819ff18a-5aad-46df-83ef-bd209e44936b...
+2024-12-04 10:06:32,784 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,785 - INFO - number of orbitals:  76
+2024-12-04 10:06:32,785 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,785 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,785 - INFO - moving on ...
+2024-12-04 10:06:32,785 - INFO - parsing ../problem_instances/problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
+2024-12-04 10:06:32,785 - INFO - problem_instance UUID: 90d4e4fc-1216-4846-b45f-198c0530e29b
+2024-12-04 10:06:32,785 - INFO - problem_instance short name: mo2_n2
+2024-12-04 10:06:32,785 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,785 - INFO - task UUID: e3a07092-d1e5-4867-a4d7-d0258f9df6db...
+2024-12-04 10:06:32,785 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,785 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,785 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,786 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,787 - INFO - number of orbitals:  69
+2024-12-04 10:06:32,787 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,787 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,787 - INFO - moving on ...
+2024-12-04 10:06:32,787 - INFO - task UUID: 138733f0-08f5-4077-b848-813c8ec53c79...
+2024-12-04 10:06:32,787 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,787 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,787 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,788 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,789 - INFO - number of orbitals:  70
+2024-12-04 10:06:32,789 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,789 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,789 - INFO - moving on ...
+2024-12-04 10:06:32,789 - INFO - task UUID: 79b74ad4-afa8-458f-87a3-a5ec339056c6...
+2024-12-04 10:06:32,789 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,789 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,789 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,790 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,791 - INFO - number of orbitals:  69
+2024-12-04 10:06:32,791 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,791 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,791 - INFO - moving on ...
+2024-12-04 10:06:32,791 - INFO - parsing ../problem_instances/problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json
+2024-12-04 10:06:32,791 - INFO - problem_instance UUID: a14a1e28-71c5-4e23-bf6e-dd9662a6df58
+2024-12-04 10:06:32,791 - INFO - problem_instance short name: V_0
+2024-12-04 10:06:32,791 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,791 - INFO - task UUID: 0f0c8766-4bf5-4c1e-991a-9dafe9bc8f27...
+2024-12-04 10:06:32,792 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,792 - INFO - number of orbitals:  54
+2024-12-04 10:06:32,792 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,792 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,792 - INFO - moving on ...
+2024-12-04 10:06:32,792 - INFO - task UUID: 338f4b6e-775c-413b-a508-9132659ebbc3...
+2024-12-04 10:06:32,793 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,794 - INFO - number of orbitals:  88
+2024-12-04 10:06:32,794 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,794 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,794 - INFO - moving on ...
+2024-12-04 10:06:32,794 - INFO - parsing ../problem_instances/problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json
+2024-12-04 10:06:32,794 - INFO - problem_instance UUID: 8846a90e-96cb-4bc3-ad06-5388212f728e
+2024-12-04 10:06:32,794 - INFO - problem_instance short name: h_c_n_0
+2024-12-04 10:06:32,794 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,794 - INFO - task UUID: 94db0c2c-89f6-4c3d-b886-a3a6a2bdad1d...
+2024-12-04 10:06:32,795 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,795 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,795 - INFO - number of supporting files: 2
+2024-12-04 10:06:32,795 - INFO - supporting data file UUID: 8ab023ed-7cdf-49e6-87d9-369a13f2ac82.
+2024-12-04 10:06:32,795 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz.
+2024-12-04 10:06:32,795 - INFO - assuming fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz is an FCIDUMP file.
+2024-12-04 10:06:32,806 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,806 - INFO - instance_data_object_uuid 8ab023ed-7cdf-49e6-87d9-369a13f2ac82 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,806 - INFO - supporting data file UUID: 46053168-a236-4e18-a305-965bdce3e019.
+2024-12-04 10:06:32,806 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk.
+2024-12-04 10:06:32,806 - INFO - assuming h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:32,806 - INFO - task UUID: c5ef4702-fc8d-4168-b594-8d5872fdb523...
+2024-12-04 10:06:32,807 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,808 - INFO - number of orbitals:  74
+2024-12-04 10:06:32,808 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,808 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,808 - INFO - moving on ...
+2024-12-04 10:06:32,808 - INFO - parsing ../problem_instances/problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json
+2024-12-04 10:06:32,808 - INFO - problem_instance UUID: 0c1dfb55-f021-409a-80b1-79c8c2908095
+2024-12-04 10:06:32,808 - INFO - problem_instance short name: si2_h6_0
+2024-12-04 10:06:32,808 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,808 - INFO - task UUID: 109f95c5-8561-458c-8f41-72be596b87e6...
+2024-12-04 10:06:32,809 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,809 - INFO - number of orbitals:  66
+2024-12-04 10:06:32,809 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,809 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,810 - INFO - moving on ...
+2024-12-04 10:06:32,810 - INFO - parsing ../problem_instances/problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json
+2024-12-04 10:06:32,810 - INFO - problem_instance UUID: 18e1973e-d6cf-48d6-9ca4-c1af21ff7c98
+2024-12-04 10:06:32,810 - INFO - problem_instance short name: V_1
+2024-12-04 10:06:32,810 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,810 - INFO - task UUID: 6d0f8edd-507f-43d5-9960-9ad49532ee42...
+2024-12-04 10:06:32,811 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,811 - INFO - number of orbitals:  54
+2024-12-04 10:06:32,811 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,811 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,811 - INFO - moving on ...
+2024-12-04 10:06:32,811 - INFO - task UUID: 106deaf8-422f-4e06-bf25-6191abd6eecf...
+2024-12-04 10:06:32,812 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,812 - INFO - number of orbitals:  88
+2024-12-04 10:06:32,812 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,812 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,812 - INFO - moving on ...
+2024-12-04 10:06:32,813 - INFO - parsing ../problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json
+2024-12-04 10:06:32,813 - INFO - problem_instance UUID: a0a07bfe-aac2-4d61-9425-009953899b3b
+2024-12-04 10:06:32,813 - INFO - problem_instance short name: si_h2_singlet_0
+2024-12-04 10:06:32,813 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,813 - INFO - task UUID: 240f7830-f4e1-4301-b0af-ab8936851796...
+2024-12-04 10:06:32,814 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,814 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,814 - INFO - number of supporting files: 2
+2024-12-04 10:06:32,814 - INFO - supporting data file UUID: 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.
+2024-12-04 10:06:32,814 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz.
+2024-12-04 10:06:32,814 - INFO - assuming fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz is an FCIDUMP file.
+2024-12-04 10:06:32,824 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,825 - INFO - instance_data_object_uuid 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,825 - INFO - supporting data file UUID: d08c3329-01e1-46ce-b57b-25dfe315271e.
+2024-12-04 10:06:32,825 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk.
+2024-12-04 10:06:32,825 - INFO - assuming si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:32,825 - INFO - task UUID: 50de76ad-110a-4c09-836a-64cc60c87f9a...
+2024-12-04 10:06:32,826 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,826 - INFO - number of orbitals:  119
+2024-12-04 10:06:32,826 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,826 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,826 - INFO - moving on ...
+2024-12-04 10:06:32,826 - INFO - task UUID: 5e1dcd34-1373-4f34-b9df-d738a8cf4db6...
+2024-12-04 10:06:32,827 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,827 - INFO - number of orbitals:  62
+2024-12-04 10:06:32,827 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,827 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,828 - INFO - moving on ...
+2024-12-04 10:06:32,828 - INFO - parsing ../problem_instances/problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json
+2024-12-04 10:06:32,828 - INFO - problem_instance UUID: 162f41da-af43-427c-a8bc-ae9fa97ace95
+2024-12-04 10:06:32,828 - INFO - problem_instance short name: O_0
+2024-12-04 10:06:32,828 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,828 - INFO - task UUID: 402d5237-16a3-4eb8-8bd4-5dcf2cb14c36...
+2024-12-04 10:06:32,829 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,829 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,829 - INFO - number of supporting files: 2
+2024-12-04 10:06:32,829 - INFO - supporting data file UUID: c3e26bde-f8e2-4e34-a833-9176dc6c5d58.
+2024-12-04 10:06:32,829 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz.
+2024-12-04 10:06:32,829 - INFO - assuming fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz is an FCIDUMP file.
+2024-12-04 10:06:32,839 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,839 - INFO - instance_data_object_uuid c3e26bde-f8e2-4e34-a833-9176dc6c5d58 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,839 - INFO - supporting data file UUID: ea4019d6-415e-4efd-8627-d973327ce19e.
+2024-12-04 10:06:32,839 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk.
+2024-12-04 10:06:32,839 - INFO - assuming O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:32,839 - INFO - task UUID: b4e88a1e-f05f-4ff7-bd91-b24a5073c6ca...
+2024-12-04 10:06:32,840 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,840 - INFO - number of orbitals:  79
+2024-12-04 10:06:32,840 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,840 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,840 - INFO - moving on ...
+2024-12-04 10:06:32,840 - INFO - task UUID: 85a3a8d6-f2c7-458c-bbc3-25fd76d9afc0...
+2024-12-04 10:06:32,841 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,842 - INFO - number of orbitals:  45
+2024-12-04 10:06:32,842 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,842 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,842 - INFO - moving on ...
+2024-12-04 10:06:32,842 - INFO - parsing ../problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-04 10:06:32,842 - INFO - problem_instance UUID: 0e393c20-3915-42b9-a8aa-29bf53548269
+2024-12-04 10:06:32,842 - INFO - problem_instance short name: cl2_0
+2024-12-04 10:06:32,842 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,842 - INFO - task UUID: c01649e2-8c5c-4827-a037-1ede2159e558...
+2024-12-04 10:06:32,843 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,843 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,843 - INFO - number of supporting files: 2
+2024-12-04 10:06:32,843 - INFO - supporting data file UUID: 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.
+2024-12-04 10:06:32,843 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz.
+2024-12-04 10:06:32,843 - INFO - assuming fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz is an FCIDUMP file.
+2024-12-04 10:06:32,853 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,853 - INFO - instance_data_object_uuid 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,853 - INFO - supporting data file UUID: 5277b7f4-854c-45a4-a98e-95db9b40c071.
+2024-12-04 10:06:32,853 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk.
+2024-12-04 10:06:32,853 - INFO - assuming cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:32,853 - INFO - task UUID: 214bb702-d7bc-4141-8cf3-f6979ba0f67a...
+2024-12-04 10:06:32,854 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,855 - INFO - number of orbitals:  118
+2024-12-04 10:06:32,855 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,855 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,855 - INFO - moving on ...
+2024-12-04 10:06:32,855 - INFO - task UUID: 35e4c771-0f4f-4413-b42f-132f1e606cb0...
+2024-12-04 10:06:32,856 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,856 - INFO - number of orbitals:  68
+2024-12-04 10:06:32,856 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,856 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,856 - INFO - moving on ...
+2024-12-04 10:06:32,856 - INFO - parsing ../problem_instances/problem_instance.benzene.f377cc27-366a-45af-b45a-c8478e4b6199.json
+2024-12-04 10:06:32,856 - INFO - problem_instance UUID: f377cc27-366a-45af-b45a-c8478e4b6199
+2024-12-04 10:06:32,856 - INFO - problem_instance short name: benzene
+2024-12-04 10:06:32,856 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,856 - INFO - task UUID: b86457a4-abf4-43c9-9c08-2397e95b7c0f...
+2024-12-04 10:06:32,856 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,856 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,856 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,857 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,858 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,858 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,858 - INFO - supporting data file UUID: 4c655f65-1899-469c-975a-a3caec750697.
+2024-12-04 10:06:32,858 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz.
+2024-12-04 10:06:32,858 - INFO - assuming FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz is an FCIDUMP file.
+2024-12-04 10:06:32,869 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,869 - INFO - instance_data_object_uuid 4c655f65-1899-469c-975a-a3caec750697 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,869 - INFO - task UUID: 7148b36a-0571-4a41-9239-19a97339f68a...
+2024-12-04 10:06:32,869 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,869 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,869 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,870 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,871 - INFO - number of orbitals:  108
+2024-12-04 10:06:32,871 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,871 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,871 - INFO - moving on ...
+2024-12-04 10:06:32,871 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
+2024-12-04 10:06:32,871 - INFO - problem_instance UUID: e0adafc5-789e-43e6-8f9e-e718da28de3a
+2024-12-04 10:06:32,871 - INFO - problem_instance short name: planted_solution_0004
+2024-12-04 10:06:32,871 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,871 - INFO - task UUID: c9809448-2f3d-40d4-858d-6288a4703af4...
+2024-12-04 10:06:32,872 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,873 - INFO - number of orbitals:  70
+2024-12-04 10:06:32,873 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,873 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,873 - INFO - moving on ...
+2024-12-04 10:06:32,873 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
+2024-12-04 10:06:32,873 - INFO - problem_instance UUID: 7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13
+2024-12-04 10:06:32,873 - INFO - problem_instance short name: planted_solution_0005
+2024-12-04 10:06:32,873 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,873 - INFO - task UUID: a41a284c-7baa-438e-9323-532091c7a78f...
+2024-12-04 10:06:32,874 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,874 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,874 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,874 - INFO - supporting data file UUID: 0ddeaaab-a6ef-436b-8189-290afa6408ea.
+2024-12-04 10:06:32,874 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz.
+2024-12-04 10:06:32,874 - INFO - assuming fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz is an FCIDUMP file.
+2024-12-04 10:06:32,884 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,885 - INFO - instance_data_object_uuid 0ddeaaab-a6ef-436b-8189-290afa6408ea is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,885 - INFO - parsing ../problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json
+2024-12-04 10:06:32,885 - INFO - problem_instance UUID: edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76
+2024-12-04 10:06:32,885 - INFO - problem_instance short name: na2_0
+2024-12-04 10:06:32,885 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,885 - INFO - task UUID: 4fb7e994-8e7a-4acd-86d4-bb52db824cfc...
+2024-12-04 10:06:32,886 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,886 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,886 - INFO - number of supporting files: 2
+2024-12-04 10:06:32,886 - INFO - supporting data file UUID: 4ceb8edc-937e-4cb6-9e42-51b6760b2557.
+2024-12-04 10:06:32,886 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz.
+2024-12-04 10:06:32,886 - INFO - assuming fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz is an FCIDUMP file.
+2024-12-04 10:06:32,896 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,897 - INFO - instance_data_object_uuid 4ceb8edc-937e-4cb6-9e42-51b6760b2557 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,897 - INFO - supporting data file UUID: 2014a3d7-1779-4d85-810f-ab908557987f.
+2024-12-04 10:06:32,897 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk.
+2024-12-04 10:06:32,897 - INFO - assuming na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:32,897 - INFO - task UUID: f96de7fe-5c88-4083-8c48-72bc094cccfd...
+2024-12-04 10:06:32,898 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,898 - INFO - number of orbitals:  118
+2024-12-04 10:06:32,898 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,898 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,898 - INFO - moving on ...
+2024-12-04 10:06:32,898 - INFO - task UUID: 620e9ff4-07bf-4767-9237-d39aa659b8e5...
+2024-12-04 10:06:32,899 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,899 - INFO - number of orbitals:  68
+2024-12-04 10:06:32,900 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,900 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,900 - INFO - moving on ...
+2024-12-04 10:06:32,900 - INFO - parsing ../problem_instances/problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json
+2024-12-04 10:06:32,900 - INFO - problem_instance UUID: 68f1a091-8652-4095-ba31-56f0e02e27d3
+2024-12-04 10:06:32,900 - INFO - problem_instance short name: si_o_0
+2024-12-04 10:06:32,900 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,900 - INFO - task UUID: 88a6b9fd-e159-4059-9ee5-ba718fd624dc...
+2024-12-04 10:06:32,901 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,901 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,901 - INFO - number of supporting files: 2
+2024-12-04 10:06:32,901 - INFO - supporting data file UUID: ab244b36-ab52-4cce-b50a-2b04d8c548e7.
+2024-12-04 10:06:32,901 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz.
+2024-12-04 10:06:32,901 - INFO - assuming fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz is an FCIDUMP file.
+2024-12-04 10:06:32,911 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,912 - INFO - instance_data_object_uuid ab244b36-ab52-4cce-b50a-2b04d8c548e7 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,912 - INFO - supporting data file UUID: c2098b79-b369-4b4b-be59-d4e3953debbd.
+2024-12-04 10:06:32,912 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk.
+2024-12-04 10:06:32,912 - INFO - assuming si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:32,912 - INFO - task UUID: cca08104-f5f6-407f-9c62-faadc8f29bec...
+2024-12-04 10:06:32,913 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,913 - INFO - number of orbitals:  114
+2024-12-04 10:06:32,913 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,913 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,913 - INFO - moving on ...
+2024-12-04 10:06:32,913 - INFO - task UUID: 8aa559b0-3aae-4850-a2d7-14e037ce26c0...
+2024-12-04 10:06:32,914 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,915 - INFO - number of orbitals:  64
+2024-12-04 10:06:32,915 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,915 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,915 - INFO - moving on ...
+2024-12-04 10:06:32,915 - INFO - parsing ../problem_instances/problem_instance.ozone.9560107e-f1ad-4480-aa51-ef03edda6e19.json
+2024-12-04 10:06:32,915 - INFO - problem_instance UUID: 9560107e-f1ad-4480-aa51-ef03edda6e19
+2024-12-04 10:06:32,915 - INFO - problem_instance short name: ozone
+2024-12-04 10:06:32,915 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,915 - INFO - task UUID: 881f5275-83eb-470c-80fe-eebb7ced30e9...
+2024-12-04 10:06:32,915 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,915 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,915 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,916 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,917 - INFO - number of orbitals:  42
+2024-12-04 10:06:32,917 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,917 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,917 - INFO - moving on ...
+2024-12-04 10:06:32,917 - INFO - task UUID: e0de65ed-e45e-46e0-a57b-c6ad4efbdafe...
+2024-12-04 10:06:32,917 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,917 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,917 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,918 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,919 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,919 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,919 - INFO - supporting data file UUID: 598f7475-c056-4a46-8d20-5159c73e5d02.
+2024-12-04 10:06:32,919 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz.
+2024-12-04 10:06:32,919 - INFO - assuming FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz is an FCIDUMP file.
+2024-12-04 10:06:32,929 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,930 - INFO - instance_data_object_uuid 598f7475-c056-4a46-8d20-5159c73e5d02 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,930 - INFO - task UUID: 6918e02b-1e04-40bf-a800-1c9ed100d261...
+2024-12-04 10:06:32,930 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,930 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,930 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,931 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,932 - INFO - number of orbitals:  90
+2024-12-04 10:06:32,932 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,932 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,932 - INFO - moving on ...
+2024-12-04 10:06:32,932 - INFO - task UUID: a2ad41b8-37bb-44e1-be3e-df1052952e9c...
+2024-12-04 10:06:32,932 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,932 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,932 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,933 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,934 - INFO - number of orbitals:  42
+2024-12-04 10:06:32,934 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,934 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,934 - INFO - moving on ...
+2024-12-04 10:06:32,934 - INFO - task UUID: b4968ccd-6711-4173-8f80-f16094b3e0cd...
+2024-12-04 10:06:32,934 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,934 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,934 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,935 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,936 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,936 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,936 - INFO - supporting data file UUID: 93698b08-3188-4961-b551-50ac2c1e62b3.
+2024-12-04 10:06:32,936 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz.
+2024-12-04 10:06:32,936 - INFO - assuming FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz is an FCIDUMP file.
+2024-12-04 10:06:32,946 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,947 - INFO - instance_data_object_uuid 93698b08-3188-4961-b551-50ac2c1e62b3 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,947 - INFO - task UUID: ee2925f1-a302-4c21-b33c-5cb30b10270f...
+2024-12-04 10:06:32,947 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:32,947 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:32,947 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:32,948 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,949 - INFO - number of orbitals:  90
+2024-12-04 10:06:32,949 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,949 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,949 - INFO - moving on ...
+2024-12-04 10:06:32,949 - INFO - parsing ../problem_instances/problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json
+2024-12-04 10:06:32,949 - INFO - problem_instance UUID: 25fd617b-8e7f-4422-9e97-cc3f6b0d3876
+2024-12-04 10:06:32,949 - INFO - problem_instance short name: h2_c_o_0
+2024-12-04 10:06:32,949 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,949 - INFO - task UUID: d58cb72b-e144-4164-aec0-309aaef6394c...
+2024-12-04 10:06:32,951 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,951 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,951 - INFO - number of supporting files: 2
+2024-12-04 10:06:32,951 - INFO - supporting data file UUID: d3d8851e-f3df-490c-975a-467933bd9fa1.
+2024-12-04 10:06:32,951 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz.
+2024-12-04 10:06:32,951 - INFO - assuming fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz is an FCIDUMP file.
+2024-12-04 10:06:32,962 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,962 - INFO - instance_data_object_uuid d3d8851e-f3df-490c-975a-467933bd9fa1 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,962 - INFO - supporting data file UUID: 25a78420-0b29-4de5-acdc-104aa0f0b9fb.
+2024-12-04 10:06:32,962 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk.
+2024-12-04 10:06:32,962 - INFO - assuming h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:32,962 - INFO - task UUID: ed09e1bf-40f3-4bf0-b9c7-7bb1990c5cae...
+2024-12-04 10:06:32,963 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,964 - INFO - number of orbitals:  88
+2024-12-04 10:06:32,964 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,964 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,964 - INFO - moving on ...
+2024-12-04 10:06:32,964 - INFO - parsing ../problem_instances/problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json
+2024-12-04 10:06:32,964 - INFO - problem_instance UUID: 892e3341-7186-44c6-9a1a-20f270ddc8b8
+2024-12-04 10:06:32,964 - INFO - problem_instance short name: h_f_0
+2024-12-04 10:06:32,964 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,964 - INFO - task UUID: b59bd259-4941-4cec-bca5-e2795c35d8e0...
+2024-12-04 10:06:32,965 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,965 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,965 - INFO - number of supporting files: 2
+2024-12-04 10:06:32,965 - INFO - supporting data file UUID: b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.
+2024-12-04 10:06:32,965 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz.
+2024-12-04 10:06:32,965 - INFO - assuming fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz is an FCIDUMP file.
+2024-12-04 10:06:32,976 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,976 - INFO - instance_data_object_uuid b93a2eeb-79c3-4f98-8919-f5e0aaedcea7 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,976 - INFO - supporting data file UUID: 3bb657ac-2131-4ee7-9859-9e4ff876245a.
+2024-12-04 10:06:32,976 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk.
+2024-12-04 10:06:32,976 - INFO - assuming h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:32,976 - INFO - task UUID: 9e3c577f-a25d-42f5-a809-61dfb63a52de...
+2024-12-04 10:06:32,977 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,978 - INFO - number of orbitals:  85
+2024-12-04 10:06:32,978 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,978 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,978 - INFO - moving on ...
+2024-12-04 10:06:32,978 - INFO - task UUID: daa86ad6-bda9-4d47-a50d-4ec34801bd82...
+2024-12-04 10:06:32,979 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,979 - INFO - number of orbitals:  44
+2024-12-04 10:06:32,979 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:32,979 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:32,979 - INFO - moving on ...
+2024-12-04 10:06:32,979 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
+2024-12-04 10:06:32,979 - INFO - problem_instance UUID: 42958a3e-8b35-4992-acd8-6711848066c1
+2024-12-04 10:06:32,979 - INFO - problem_instance short name: planted_solution_0006
+2024-12-04 10:06:32,979 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,979 - INFO - task UUID: d28f02ba-d43f-4df9-a01a-f1e8ac326e08...
+2024-12-04 10:06:32,980 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,980 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,980 - INFO - number of supporting files: 1
+2024-12-04 10:06:32,981 - INFO - supporting data file UUID: a4b9a6bd-4479-44b2-b172-642f74396781.
+2024-12-04 10:06:32,981 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz.
+2024-12-04 10:06:32,981 - INFO - assuming fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz is an FCIDUMP file.
+2024-12-04 10:06:32,991 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:32,991 - INFO - instance_data_object_uuid a4b9a6bd-4479-44b2-b172-642f74396781 is already in the feature database.  Skipping it!
+2024-12-04 10:06:32,991 - INFO - parsing ../problem_instances/problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json
+2024-12-04 10:06:32,991 - INFO - problem_instance UUID: 586ce6a9-1876-459e-9b6c-be8bb1c4d1a5
+2024-12-04 10:06:32,991 - INFO - problem_instance short name: h_cl_0
+2024-12-04 10:06:32,991 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:32,991 - INFO - task UUID: fa3bc2a8-8067-4088-909a-2ddfa655ebfb...
+2024-12-04 10:06:32,993 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:32,993 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:32,993 - INFO - number of supporting files: 2
+2024-12-04 10:06:32,993 - INFO - supporting data file UUID: 5373214f-f344-4bdb-8840-5acf3b4c07c2.
+2024-12-04 10:06:32,993 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz.
+2024-12-04 10:06:32,993 - INFO - assuming fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz is an FCIDUMP file.
+2024-12-04 10:06:33,003 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,004 - INFO - instance_data_object_uuid 5373214f-f344-4bdb-8840-5acf3b4c07c2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,004 - INFO - supporting data file UUID: 9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.
+2024-12-04 10:06:33,004 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk.
+2024-12-04 10:06:33,004 - INFO - assuming h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:33,004 - INFO - task UUID: 8f39fc4f-91dc-4f67-ab5c-00e8ffc866c4...
+2024-12-04 10:06:33,005 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,005 - INFO - number of orbitals:  89
+2024-12-04 10:06:33,005 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,005 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,005 - INFO - moving on ...
+2024-12-04 10:06:33,005 - INFO - task UUID: f0637f33-3c53-4f01-8cf7-cfd9c6f39a51...
+2024-12-04 10:06:33,006 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,006 - INFO - number of orbitals:  48
+2024-12-04 10:06:33,006 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,006 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,007 - INFO - moving on ...
+2024-12-04 10:06:33,007 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
+2024-12-04 10:06:33,007 - INFO - problem_instance UUID: 00043d56-ed63-4266-907c-99c95c51b9db
+2024-12-04 10:06:33,007 - INFO - problem_instance short name: planted_solution_0002
+2024-12-04 10:06:33,007 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,007 - INFO - task UUID: 0deae366-42de-4081-914d-db85c6b47168...
+2024-12-04 10:06:33,008 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,008 - INFO - number of orbitals:  69
+2024-12-04 10:06:33,008 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,008 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,008 - INFO - moving on ...
+2024-12-04 10:06:33,008 - INFO - parsing ../problem_instances/problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json
+2024-12-04 10:06:33,008 - INFO - problem_instance UUID: 3301a356-21a9-472b-8021-f02f4d2c9eec
+2024-12-04 10:06:33,008 - INFO - problem_instance short name: li2_0
+2024-12-04 10:06:33,008 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,008 - INFO - task UUID: e7d3b8bd-ff6c-44f6-8a9e-b9b75396cee0...
+2024-12-04 10:06:33,009 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,009 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,009 - INFO - number of supporting files: 2
+2024-12-04 10:06:33,009 - INFO - supporting data file UUID: 243670ee-2d2e-4d90-abc1-16938a04a80b.
+2024-12-04 10:06:33,010 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz.
+2024-12-04 10:06:33,010 - INFO - assuming fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz is an FCIDUMP file.
+2024-12-04 10:06:33,020 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,020 - INFO - instance_data_object_uuid 243670ee-2d2e-4d90-abc1-16938a04a80b is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,020 - INFO - supporting data file UUID: 948cb44e-e229-4be7-ba48-8ee73e042a6a.
+2024-12-04 10:06:33,020 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk.
+2024-12-04 10:06:33,020 - INFO - assuming li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:33,021 - INFO - task UUID: aaa24a30-ade6-44a6-b6aa-51bf54c31eef...
+2024-12-04 10:06:33,022 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,022 - INFO - number of orbitals:  110
+2024-12-04 10:06:33,022 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,022 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,022 - INFO - moving on ...
+2024-12-04 10:06:33,022 - INFO - task UUID: 410cd417-988a-4f7f-99ad-93dda7eacdcb...
+2024-12-04 10:06:33,023 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,023 - INFO - number of orbitals:  60
+2024-12-04 10:06:33,023 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,023 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,023 - INFO - moving on ...
+2024-12-04 10:06:33,023 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
+2024-12-04 10:06:33,023 - INFO - problem_instance UUID: bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8
+2024-12-04 10:06:33,023 - INFO - problem_instance short name: planted_solution_0010
+2024-12-04 10:06:33,024 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,024 - INFO - task UUID: 7cc1ed5c-0dcb-4315-9e51-2ae94b5cdd02...
+2024-12-04 10:06:33,024 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,025 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,025 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,025 - INFO - supporting data file UUID: eea867d0-285e-462d-94ab-15579c782be7.
+2024-12-04 10:06:33,025 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz.
+2024-12-04 10:06:33,025 - INFO - assuming fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz is an FCIDUMP file.
+2024-12-04 10:06:33,035 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,035 - INFO - instance_data_object_uuid eea867d0-285e-462d-94ab-15579c782be7 is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,035 - INFO - parsing ../problem_instances/problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json
+2024-12-04 10:06:33,036 - INFO - problem_instance UUID: 67f72316-2262-44fb-8c0a-e159e1cd0cf0
+2024-12-04 10:06:33,036 - INFO - problem_instance short name: Sc_0
+2024-12-04 10:06:33,036 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,036 - INFO - task UUID: fb87d637-aaab-4e8f-8898-4ecca8bd0fe0...
+2024-12-04 10:06:33,037 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,037 - INFO - number of orbitals:  54
+2024-12-04 10:06:33,037 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,037 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,037 - INFO - moving on ...
+2024-12-04 10:06:33,037 - INFO - task UUID: 96c6a0d7-8a1e-4189-a934-833b80ade346...
+2024-12-04 10:06:33,038 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,039 - INFO - number of orbitals:  135
+2024-12-04 10:06:33,039 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,039 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,039 - INFO - moving on ...
+2024-12-04 10:06:33,039 - INFO - task UUID: dc1da839-0ccc-434c-bf9c-a3874ffc3b1c...
+2024-12-04 10:06:33,040 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,040 - INFO - number of orbitals:  88
+2024-12-04 10:06:33,040 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,040 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,040 - INFO - moving on ...
+2024-12-04 10:06:33,040 - INFO - parsing ../problem_instances/problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json
+2024-12-04 10:06:33,040 - INFO - problem_instance UUID: 33c9a058-7a67-454c-856c-2519ba55b44d
+2024-12-04 10:06:33,040 - INFO - problem_instance short name: Fe_1
+2024-12-04 10:06:33,040 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,040 - INFO - task UUID: a7e26b10-bd6b-457c-978e-9050f6529007...
+2024-12-04 10:06:33,041 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,042 - INFO - number of orbitals:  54
+2024-12-04 10:06:33,042 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,042 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,042 - INFO - moving on ...
+2024-12-04 10:06:33,042 - INFO - task UUID: 6ab8d16c-b8f3-4780-b278-dad81646ca8c...
+2024-12-04 10:06:33,043 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,043 - INFO - number of orbitals:  88
+2024-12-04 10:06:33,043 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,043 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,043 - INFO - moving on ...
+2024-12-04 10:06:33,043 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
+2024-12-04 10:06:33,043 - INFO - problem_instance UUID: 3aaf0bb4-b412-4746-922a-c380b4024d00
+2024-12-04 10:06:33,043 - INFO - problem_instance short name: planted_solution_0007
+2024-12-04 10:06:33,043 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,043 - INFO - task UUID: d3c058ec-9b13-4a9a-aba0-d3f19091c47b...
+2024-12-04 10:06:33,044 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,044 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,044 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,045 - INFO - supporting data file UUID: c594d63e-29c7-462a-b385-f70c6d7d8350.
+2024-12-04 10:06:33,045 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz.
+2024-12-04 10:06:33,045 - INFO - assuming fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz is an FCIDUMP file.
+2024-12-04 10:06:33,055 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,056 - INFO - instance_data_object_uuid c594d63e-29c7-462a-b385-f70c6d7d8350 is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,056 - INFO - parsing ../problem_instances/problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json
+2024-12-04 10:06:33,056 - INFO - problem_instance UUID: 11c8be98-d9c9-40ea-8d88-ea8c555028f6
+2024-12-04 10:06:33,056 - INFO - problem_instance short name: Mn_1
+2024-12-04 10:06:33,056 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,056 - INFO - task UUID: 9d82f7d4-165d-4499-8add-361a770d1d44...
+2024-12-04 10:06:33,057 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,057 - INFO - number of orbitals:  54
+2024-12-04 10:06:33,058 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,058 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,058 - INFO - moving on ...
+2024-12-04 10:06:33,058 - INFO - task UUID: 29eecba9-3d4d-4672-8b19-475f53b2f1be...
+2024-12-04 10:06:33,059 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,059 - INFO - number of orbitals:  88
+2024-12-04 10:06:33,059 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,059 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,059 - INFO - moving on ...
+2024-12-04 10:06:33,059 - INFO - parsing ../problem_instances/problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json
+2024-12-04 10:06:33,059 - INFO - problem_instance UUID: c1e4c7dd-2dc4-4dd0-889d-fb34f602965a
+2024-12-04 10:06:33,059 - INFO - problem_instance short name: Ti_0
+2024-12-04 10:06:33,059 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,059 - INFO - task UUID: ab61c91a-68ea-401f-a3ad-392e83ee802e...
+2024-12-04 10:06:33,060 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,060 - INFO - number of orbitals:  54
+2024-12-04 10:06:33,061 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,061 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,061 - INFO - moving on ...
+2024-12-04 10:06:33,061 - INFO - task UUID: 0c023ffe-8453-4f5f-b29e-7863589fb191...
+2024-12-04 10:06:33,062 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,062 - INFO - number of orbitals:  88
+2024-12-04 10:06:33,062 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,062 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,062 - INFO - moving on ...
+2024-12-04 10:06:33,062 - INFO - parsing ../problem_instances/problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
+2024-12-04 10:06:33,063 - INFO - problem_instance UUID: 8a3787cc-d3d0-42a8-d9a9-7de2aed45208
+2024-12-04 10:06:33,063 - INFO - problem_instance short name: mo_n2_pincer
+2024-12-04 10:06:33,063 - INFO - contains 16 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,063 - INFO - task UUID: aaae8d93-cb88-41ee-8f11-c70cc9b0d7fb...
+2024-12-04 10:06:33,063 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,063 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,063 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,064 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,065 - INFO - number of orbitals:  55
+2024-12-04 10:06:33,065 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,065 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,065 - INFO - moving on ...
+2024-12-04 10:06:33,065 - INFO - task UUID: 5547bb48-fac6-4426-91ad-c4853ce421aa...
+2024-12-04 10:06:33,065 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,065 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,065 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,066 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,067 - INFO - number of orbitals:  70
+2024-12-04 10:06:33,067 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,067 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,067 - INFO - moving on ...
+2024-12-04 10:06:33,067 - INFO - task UUID: db75bf65-181b-40c2-b978-26453437c2b0...
+2024-12-04 10:06:33,067 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,067 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,067 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,068 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,068 - INFO - number of orbitals:  55
+2024-12-04 10:06:33,068 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,069 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,069 - INFO - moving on ...
+2024-12-04 10:06:33,069 - INFO - task UUID: ab482d50-9a85-48d9-aa17-83dcbb38614b...
+2024-12-04 10:06:33,069 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,069 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,069 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,070 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,070 - INFO - number of orbitals:  69
+2024-12-04 10:06:33,070 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,070 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,071 - INFO - moving on ...
+2024-12-04 10:06:33,071 - INFO - task UUID: b628f4be-582f-4f23-96eb-c8b9e0005e4a...
+2024-12-04 10:06:33,071 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,071 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,071 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,072 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,072 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,072 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,072 - INFO - supporting data file UUID: 3527a125-6e74-4df9-a9ac-ebba7d8b84ff.
+2024-12-04 10:06:33,072 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz.
+2024-12-04 10:06:33,072 - INFO - assuming fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz is an FCIDUMP file.
+2024-12-04 10:06:33,083 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,084 - INFO - instance_data_object_uuid 3527a125-6e74-4df9-a9ac-ebba7d8b84ff is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,084 - INFO - task UUID: c436c481-00d1-49ec-8d0e-0a5e83a8df19...
+2024-12-04 10:06:33,084 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,084 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,084 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,085 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,086 - INFO - number of orbitals:  45
+2024-12-04 10:06:33,086 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,086 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,086 - INFO - moving on ...
+2024-12-04 10:06:33,086 - INFO - task UUID: 349e9cbe-d675-411f-b6b8-be846c27902c...
+2024-12-04 10:06:33,086 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,086 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,086 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,087 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,088 - INFO - number of orbitals:  55
+2024-12-04 10:06:33,088 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,088 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,088 - INFO - moving on ...
+2024-12-04 10:06:33,088 - INFO - task UUID: 3eccbccf-e84a-44b9-b775-cef772cd84f0...
+2024-12-04 10:06:33,088 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,088 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,088 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,089 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,089 - INFO - number of orbitals:  69
+2024-12-04 10:06:33,090 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,090 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,090 - INFO - moving on ...
+2024-12-04 10:06:33,090 - INFO - task UUID: 4c240146-6b8b-4fa5-88e4-41cbd39c8ac3...
+2024-12-04 10:06:33,090 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,090 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,090 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,091 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,091 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,091 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,091 - INFO - supporting data file UUID: b96f67e6-fafe-4ccd-ac6f-67afb52f3835.
+2024-12-04 10:06:33,092 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz.
+2024-12-04 10:06:33,092 - INFO - assuming fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz is an FCIDUMP file.
+2024-12-04 10:06:33,102 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,102 - INFO - instance_data_object_uuid b96f67e6-fafe-4ccd-ac6f-67afb52f3835 is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,102 - INFO - task UUID: c582e543-075c-4fa1-b189-5e7455286d82...
+2024-12-04 10:06:33,102 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,102 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,102 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,104 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,104 - INFO - number of orbitals:  45
+2024-12-04 10:06:33,104 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,104 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,104 - INFO - moving on ...
+2024-12-04 10:06:33,104 - INFO - task UUID: 3fa3940d-8a68-44ae-9223-7346404651e6...
+2024-12-04 10:06:33,104 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,105 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,105 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,106 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,106 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,106 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,106 - INFO - supporting data file UUID: bed1771c-394c-44e6-93e3-ca41732326d2.
+2024-12-04 10:06:33,106 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz.
+2024-12-04 10:06:33,106 - INFO - assuming fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz is an FCIDUMP file.
+2024-12-04 10:06:33,117 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,117 - INFO - instance_data_object_uuid bed1771c-394c-44e6-93e3-ca41732326d2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,117 - INFO - task UUID: eadd62e9-ee3d-4193-94de-7735a529edce...
+2024-12-04 10:06:33,117 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,118 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,118 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,119 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,119 - INFO - number of orbitals:  45
+2024-12-04 10:06:33,120 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,120 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,120 - INFO - moving on ...
+2024-12-04 10:06:33,120 - INFO - task UUID: b900c4a3-fe87-4df7-96b7-2767ccdc1d56...
+2024-12-04 10:06:33,120 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,120 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,120 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,121 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,121 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,122 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,122 - INFO - supporting data file UUID: e03635b0-a537-4a58-9f3e-c7114715e47d.
+2024-12-04 10:06:33,122 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz.
+2024-12-04 10:06:33,122 - INFO - assuming fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz is an FCIDUMP file.
+2024-12-04 10:06:33,132 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,132 - INFO - instance_data_object_uuid e03635b0-a537-4a58-9f3e-c7114715e47d is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,132 - INFO - task UUID: 7fc4c1d7-3469-40a3-9cd8-4354b6acf01d...
+2024-12-04 10:06:33,132 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,132 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,132 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,133 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,134 - INFO - number of orbitals:  45
+2024-12-04 10:06:33,134 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,134 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,134 - INFO - moving on ...
+2024-12-04 10:06:33,134 - INFO - task UUID: 09b81c3d-aee1-4bc3-98ce-a72da477b108...
+2024-12-04 10:06:33,134 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,134 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,134 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,135 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,136 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,136 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,136 - INFO - supporting data file UUID: e701d53e-63fe-47f1-b727-39457c9207e6.
+2024-12-04 10:06:33,136 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz.
+2024-12-04 10:06:33,136 - INFO - assuming fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz is an FCIDUMP file.
+2024-12-04 10:06:33,146 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,147 - INFO - instance_data_object_uuid e701d53e-63fe-47f1-b727-39457c9207e6 is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,147 - INFO - task UUID: 87d59f7c-e397-42dc-aa6e-00200d8697aa...
+2024-12-04 10:06:33,147 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,147 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,147 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,148 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,149 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,149 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,149 - INFO - supporting data file UUID: 21abd0b3-b2cb-4a8a-812e-a8706542f429.
+2024-12-04 10:06:33,149 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz.
+2024-12-04 10:06:33,149 - INFO - assuming fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz is an FCIDUMP file.
+2024-12-04 10:06:33,159 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,160 - INFO - instance_data_object_uuid 21abd0b3-b2cb-4a8a-812e-a8706542f429 is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,160 - INFO - parsing ../problem_instances/problem_instance.cr_dimer.8ed1a800-a4c6-4bff-a6de-cb220554c42f.json
+2024-12-04 10:06:33,160 - INFO - problem_instance UUID: 8ed1a800-a4c6-4bff-a6de-cb220554c42f
+2024-12-04 10:06:33,160 - INFO - problem_instance short name: cr_dimer
+2024-12-04 10:06:33,160 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,160 - INFO - task UUID: 9030e9c9-0323-413c-a98e-aba16b180ba7...
+2024-12-04 10:06:33,160 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,160 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,160 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,161 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,162 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,162 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,162 - INFO - supporting data file UUID: 3092dd74-660d-4c7a-9d43-16d1436e084b.
+2024-12-04 10:06:33,162 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz.
+2024-12-04 10:06:33,162 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz is an FCIDUMP file.
+2024-12-04 10:06:33,172 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,173 - INFO - instance_data_object_uuid 3092dd74-660d-4c7a-9d43-16d1436e084b is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,173 - INFO - task UUID: c7c653b0-4440-4a36-a66b-8b81a9a351c7...
+2024-12-04 10:06:33,173 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,173 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,173 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,174 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,175 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,175 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,175 - INFO - supporting data file UUID: 96843098-e69d-4d1f-8a88-5b24826f7390.
+2024-12-04 10:06:33,175 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz.
+2024-12-04 10:06:33,175 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz is an FCIDUMP file.
+2024-12-04 10:06:33,185 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,185 - INFO - instance_data_object_uuid 96843098-e69d-4d1f-8a88-5b24826f7390 is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,185 - INFO - task UUID: 82f35801-6276-4090-a9aa-b821d94708d4...
+2024-12-04 10:06:33,185 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,185 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,186 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,187 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,187 - INFO - number of orbitals:  68
+2024-12-04 10:06:33,187 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,187 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,187 - INFO - moving on ...
+2024-12-04 10:06:33,187 - INFO - task UUID: 362386c9-f0c2-483e-a64d-52208ab9bbc1...
+2024-12-04 10:06:33,187 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,188 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,188 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,189 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,189 - INFO - number of orbitals:  76
+2024-12-04 10:06:33,189 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,189 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,189 - INFO - moving on ...
+2024-12-04 10:06:33,189 - INFO - task UUID: 61ad4cfe-b057-4dd8-bd06-ed56347745c1...
+2024-12-04 10:06:33,189 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,190 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,190 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,191 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,191 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,191 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,191 - INFO - supporting data file UUID: cdf017c4-7c30-4274-9567-f5e55a6ba857.
+2024-12-04 10:06:33,191 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz.
+2024-12-04 10:06:33,191 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz is an FCIDUMP file.
+2024-12-04 10:06:33,201 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,202 - INFO - instance_data_object_uuid cdf017c4-7c30-4274-9567-f5e55a6ba857 is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,202 - INFO - task UUID: fc25a232-d249-4e1c-a9ec-360cab33f779...
+2024-12-04 10:06:33,202 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,202 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,202 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,203 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,204 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,204 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,204 - INFO - supporting data file UUID: d9341cde-90e8-4d1e-beb2-4e40246d31ce.
+2024-12-04 10:06:33,204 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz.
+2024-12-04 10:06:33,204 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz is an FCIDUMP file.
+2024-12-04 10:06:33,214 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,214 - INFO - instance_data_object_uuid d9341cde-90e8-4d1e-beb2-4e40246d31ce is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,214 - INFO - task UUID: b99ec02f-b46a-43fe-8a87-1b3286e072d8...
+2024-12-04 10:06:33,214 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,214 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,214 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,215 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,216 - INFO - number of orbitals:  68
+2024-12-04 10:06:33,216 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,216 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,216 - INFO - moving on ...
+2024-12-04 10:06:33,216 - INFO - task UUID: 8874bf11-f594-41df-b8a0-d2a7441904a1...
+2024-12-04 10:06:33,216 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,216 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,216 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,217 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,218 - INFO - number of orbitals:  76
+2024-12-04 10:06:33,218 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,218 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,218 - INFO - moving on ...
+2024-12-04 10:06:33,218 - INFO - task UUID: 202e6184-1e7d-4c02-a82a-f588b6abf809...
+2024-12-04 10:06:33,218 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,218 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,218 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,219 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,220 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,220 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,220 - INFO - supporting data file UUID: 67acc90d-1a9e-49a7-98a1-8ca643dca272.
+2024-12-04 10:06:33,220 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz.
+2024-12-04 10:06:33,220 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz is an FCIDUMP file.
+2024-12-04 10:06:33,230 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,231 - INFO - instance_data_object_uuid 67acc90d-1a9e-49a7-98a1-8ca643dca272 is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,231 - INFO - task UUID: 7c8f0a36-cda5-4b33-bb46-4e58a15b37a1...
+2024-12-04 10:06:33,231 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,231 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,231 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,232 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,233 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,233 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,233 - INFO - supporting data file UUID: 01d526fb-276e-4369-85d4-66a553a1d02e.
+2024-12-04 10:06:33,233 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz.
+2024-12-04 10:06:33,233 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz is an FCIDUMP file.
+2024-12-04 10:06:33,244 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,244 - INFO - instance_data_object_uuid 01d526fb-276e-4369-85d4-66a553a1d02e is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,244 - INFO - task UUID: cbab5937-5e2f-4f3f-819e-ede8b66d7238...
+2024-12-04 10:06:33,244 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,244 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,244 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,245 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,246 - INFO - number of orbitals:  68
+2024-12-04 10:06:33,246 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,246 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,246 - INFO - moving on ...
+2024-12-04 10:06:33,246 - INFO - task UUID: c28e09e1-5983-42f7-9ecb-b271438ebcc8...
+2024-12-04 10:06:33,246 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,246 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,246 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,247 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,248 - INFO - number of orbitals:  76
+2024-12-04 10:06:33,248 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,248 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,248 - INFO - moving on ...
+2024-12-04 10:06:33,248 - INFO - parsing ../problem_instances/problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json
+2024-12-04 10:06:33,248 - INFO - problem_instance UUID: e48e7467-1fcd-478b-a599-f4ce881c57b9
+2024-12-04 10:06:33,248 - INFO - problem_instance short name: li_f_0
+2024-12-04 10:06:33,248 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,248 - INFO - task UUID: 80043b93-039c-4d5a-abcb-84b8f25f7abb...
+2024-12-04 10:06:33,249 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,249 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,250 - INFO - number of supporting files: 2
+2024-12-04 10:06:33,250 - INFO - supporting data file UUID: 19cf5a4d-e90f-4ab1-a062-b20089724a63.
+2024-12-04 10:06:33,250 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz.
+2024-12-04 10:06:33,250 - INFO - assuming fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz is an FCIDUMP file.
+2024-12-04 10:06:33,260 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,260 - INFO - instance_data_object_uuid 19cf5a4d-e90f-4ab1-a062-b20089724a63 is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,260 - INFO - supporting data file UUID: e04452b6-2617-4dd7-a493-1d3e5e02639a.
+2024-12-04 10:06:33,260 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk.
+2024-12-04 10:06:33,261 - INFO - assuming li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:33,261 - INFO - task UUID: 0485949f-722c-49ee-a748-eec54801f021...
+2024-12-04 10:06:33,262 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,262 - INFO - number of orbitals:  110
+2024-12-04 10:06:33,262 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,262 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,262 - INFO - moving on ...
+2024-12-04 10:06:33,262 - INFO - task UUID: b80345ff-5df9-4fb3-86ab-0a25188b296d...
+2024-12-04 10:06:33,263 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,263 - INFO - number of orbitals:  60
+2024-12-04 10:06:33,263 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,263 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,264 - INFO - moving on ...
+2024-12-04 10:06:33,264 - INFO - parsing ../problem_instances/problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json
+2024-12-04 10:06:33,264 - INFO - problem_instance UUID: 1c3155e0-3679-4eff-bed0-57a1082672c3
+2024-12-04 10:06:33,264 - INFO - problem_instance short name: c_o_0
+2024-12-04 10:06:33,264 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,264 - INFO - task UUID: 02588640-a5ae-48e6-b28b-f6759886ab70...
+2024-12-04 10:06:33,265 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,265 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,265 - INFO - number of supporting files: 2
+2024-12-04 10:06:33,265 - INFO - supporting data file UUID: 5de3dbbd-1d79-45c9-ac75-4140ae123baa.
+2024-12-04 10:06:33,265 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz.
+2024-12-04 10:06:33,265 - INFO - assuming fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz is an FCIDUMP file.
+2024-12-04 10:06:33,275 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,276 - INFO - instance_data_object_uuid 5de3dbbd-1d79-45c9-ac75-4140ae123baa is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,276 - INFO - supporting data file UUID: b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.
+2024-12-04 10:06:33,276 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk.
+2024-12-04 10:06:33,276 - INFO - assuming c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:33,276 - INFO - task UUID: 7ea61c79-c0e5-453b-8fd0-b176cb8821a7...
+2024-12-04 10:06:33,277 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,277 - INFO - number of orbitals:  110
+2024-12-04 10:06:33,277 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,277 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,277 - INFO - moving on ...
+2024-12-04 10:06:33,277 - INFO - task UUID: a92f6594-5ccc-4385-9cb5-8c21b4407dcf...
+2024-12-04 10:06:33,278 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,279 - INFO - number of orbitals:  60
+2024-12-04 10:06:33,279 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,279 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,279 - INFO - moving on ...
+2024-12-04 10:06:33,279 - INFO - parsing ../problem_instances/problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json
+2024-12-04 10:06:33,279 - INFO - problem_instance UUID: 02a8c4e9-9d15-4742-b4cc-7f47f69da0e5
+2024-12-04 10:06:33,279 - INFO - problem_instance short name: Cr_1
+2024-12-04 10:06:33,279 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,279 - INFO - task UUID: b24b71b9-971a-4aca-9fc0-7198d16ca9ed...
+2024-12-04 10:06:33,280 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,280 - INFO - number of orbitals:  54
+2024-12-04 10:06:33,280 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,280 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,280 - INFO - moving on ...
+2024-12-04 10:06:33,280 - INFO - task UUID: e604a906-55fa-4b3f-bf17-c24a30312b84...
+2024-12-04 10:06:33,281 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,282 - INFO - number of orbitals:  135
+2024-12-04 10:06:33,282 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,282 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,282 - INFO - moving on ...
+2024-12-04 10:06:33,282 - INFO - task UUID: f4b120e9-acd0-4c7c-89e2-cc082f52f5cf...
+2024-12-04 10:06:33,283 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,283 - INFO - number of orbitals:  88
+2024-12-04 10:06:33,283 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,283 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,283 - INFO - moving on ...
+2024-12-04 10:06:33,283 - INFO - parsing ../problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json
+2024-12-04 10:06:33,283 - INFO - problem_instance UUID: 674b572a-3d6d-4418-8cc2-4755d90367ee
+2024-12-04 10:06:33,283 - INFO - problem_instance short name: h3_c_s_h_0
+2024-12-04 10:06:33,283 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,283 - INFO - task UUID: ff159145-fd97-486b-bf16-fc766b362ea3...
+2024-12-04 10:06:33,284 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,284 - INFO - number of orbitals:  52
+2024-12-04 10:06:33,284 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,284 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,285 - INFO - moving on ...
+2024-12-04 10:06:33,285 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
+2024-12-04 10:06:33,285 - INFO - problem_instance UUID: 8db449b1-265b-4a66-b965-a2b4833a88d1
+2024-12-04 10:06:33,285 - INFO - problem_instance short name: planted_solution_0009
+2024-12-04 10:06:33,285 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,285 - INFO - task UUID: 8f373cb0-952d-48c6-a871-8a10e52e7c19...
+2024-12-04 10:06:33,286 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,286 - INFO - number of orbitals:  69
+2024-12-04 10:06:33,286 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,286 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,286 - INFO - moving on ...
+2024-12-04 10:06:33,286 - INFO - parsing ../problem_instances/problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json
+2024-12-04 10:06:33,286 - INFO - problem_instance UUID: 2140edd4-8eb3-4270-b753-278334998e3d
+2024-12-04 10:06:33,286 - INFO - problem_instance short name: CrO_0
+2024-12-04 10:06:33,286 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,286 - INFO - task UUID: e0101b06-dfd6-4caa-8580-a9815b225204...
+2024-12-04 10:06:33,287 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,287 - INFO - number of orbitals:  76
+2024-12-04 10:06:33,287 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,287 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,288 - INFO - moving on ...
+2024-12-04 10:06:33,288 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
+2024-12-04 10:06:33,288 - INFO - problem_instance UUID: a37c86c0-1937-4f05-83ab-08a5fd104b7e
+2024-12-04 10:06:33,288 - INFO - problem_instance short name: planted_solution_0003
+2024-12-04 10:06:33,288 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,288 - INFO - task UUID: 472bbfb1-c081-4df6-b966-32ce1194ab8c...
+2024-12-04 10:06:33,289 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,289 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,289 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,289 - INFO - supporting data file UUID: efddd28a-383d-4929-9335-22e54ba2ffbe.
+2024-12-04 10:06:33,289 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz.
+2024-12-04 10:06:33,289 - INFO - assuming fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz is an FCIDUMP file.
+2024-12-04 10:06:33,300 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,301 - INFO - instance_data_object_uuid efddd28a-383d-4929-9335-22e54ba2ffbe is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,301 - INFO - parsing ../problem_instances/problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json
+2024-12-04 10:06:33,301 - INFO - problem_instance UUID: 13c7144d-047e-4431-8d02-0b1d14c0526b
+2024-12-04 10:06:33,301 - INFO - problem_instance short name: si_h4_0
+2024-12-04 10:06:33,301 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,301 - INFO - task UUID: 2eaee11d-c1a0-4d2b-b29b-a38e658572f2...
+2024-12-04 10:06:33,303 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,303 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,303 - INFO - number of supporting files: 2
+2024-12-04 10:06:33,303 - INFO - supporting data file UUID: c37edb04-5163-4d5c-a54e-df5887f0d82e.
+2024-12-04 10:06:33,303 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz.
+2024-12-04 10:06:33,303 - INFO - assuming fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz is an FCIDUMP file.
+2024-12-04 10:06:33,314 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,314 - INFO - instance_data_object_uuid c37edb04-5163-4d5c-a54e-df5887f0d82e is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,314 - INFO - supporting data file UUID: de9aba1e-5c4d-4372-8895-d1495c7af8fa.
+2024-12-04 10:06:33,314 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk.
+2024-12-04 10:06:33,314 - INFO - assuming si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:33,314 - INFO - task UUID: 6ca72d49-425b-43f3-96e7-4067bacd0596...
+2024-12-04 10:06:33,315 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,316 - INFO - number of orbitals:  90
+2024-12-04 10:06:33,316 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,316 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,316 - INFO - moving on ...
+2024-12-04 10:06:33,316 - INFO - parsing ../problem_instances/problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json
+2024-12-04 10:06:33,316 - INFO - problem_instance UUID: 55d0ed82-0560-4448-8459-c2ba00654d9d
+2024-12-04 10:06:33,316 - INFO - problem_instance short name: FeO_0
+2024-12-04 10:06:33,316 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,316 - INFO - task UUID: b8344eb5-f574-4198-b917-8312240ba288...
+2024-12-04 10:06:33,317 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,317 - INFO - number of orbitals:  76
+2024-12-04 10:06:33,317 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,317 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,317 - INFO - moving on ...
+2024-12-04 10:06:33,317 - INFO - parsing ../problem_instances/problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json
+2024-12-04 10:06:33,317 - INFO - problem_instance UUID: e0f6ed02-6502-454b-bf2c-e7994e0510f4
+2024-12-04 10:06:33,317 - INFO - problem_instance short name: c_h4_0
+2024-12-04 10:06:33,317 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,318 - INFO - task UUID: 443371ce-c80d-450d-b281-ac1c4d5ecc4d...
+2024-12-04 10:06:33,318 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,319 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,319 - INFO - number of supporting files: 2
+2024-12-04 10:06:33,319 - INFO - supporting data file UUID: a7321b5d-4730-4ace-9ff8-734ec07f3fef.
+2024-12-04 10:06:33,319 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz.
+2024-12-04 10:06:33,319 - INFO - assuming fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz is an FCIDUMP file.
+2024-12-04 10:06:33,329 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,329 - INFO - instance_data_object_uuid a7321b5d-4730-4ace-9ff8-734ec07f3fef is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,329 - INFO - supporting data file UUID: 02b1e2b3-66f7-4004-9f27-94d407ab51e1.
+2024-12-04 10:06:33,329 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk.
+2024-12-04 10:06:33,330 - INFO - assuming c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:33,330 - INFO - task UUID: f936469c-1d1e-4295-a006-84a778c1714c...
+2024-12-04 10:06:33,331 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,331 - INFO - number of orbitals:  86
+2024-12-04 10:06:33,331 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,331 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,331 - INFO - moving on ...
+2024-12-04 10:06:33,331 - INFO - parsing ../problem_instances/problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json
+2024-12-04 10:06:33,331 - INFO - problem_instance UUID: cc7044d7-28e0-4fe2-bd6b-c9c758da4776
+2024-12-04 10:06:33,331 - INFO - problem_instance short name: h2_o2_0
+2024-12-04 10:06:33,331 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,331 - INFO - task UUID: 85743547-31ba-48ff-b854-220e4b9b620f...
+2024-12-04 10:06:33,332 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,333 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,333 - INFO - number of supporting files: 2
+2024-12-04 10:06:33,333 - INFO - supporting data file UUID: 459b2739-8810-4cd9-82c4-4285c36a0193.
+2024-12-04 10:06:33,333 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz.
+2024-12-04 10:06:33,333 - INFO - assuming fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz is an FCIDUMP file.
+2024-12-04 10:06:33,343 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,343 - INFO - instance_data_object_uuid 459b2739-8810-4cd9-82c4-4285c36a0193 is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,343 - INFO - supporting data file UUID: ba9db214-256b-4302-9fc3-53c07a2a38f7.
+2024-12-04 10:06:33,344 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk.
+2024-12-04 10:06:33,344 - INFO - assuming h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:33,344 - INFO - task UUID: ae328238-7f54-43e2-bf9a-01c60563e578...
+2024-12-04 10:06:33,345 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,345 - INFO - number of orbitals:  88
+2024-12-04 10:06:33,345 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,345 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,345 - INFO - moving on ...
+2024-12-04 10:06:33,345 - INFO - parsing ../problem_instances/problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json
+2024-12-04 10:06:33,345 - INFO - problem_instance UUID: f90280cc-c860-4ff1-a9ec-4841cec989f7
+2024-12-04 10:06:33,345 - INFO - problem_instance short name: c_s_0
+2024-12-04 10:06:33,345 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,345 - INFO - task UUID: 886855d3-f1a7-4004-a736-417360e81d0a...
+2024-12-04 10:06:33,346 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,347 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,347 - INFO - number of supporting files: 2
+2024-12-04 10:06:33,347 - INFO - supporting data file UUID: 1c5f7390-3d26-4730-addd-b0fbd7591169.
+2024-12-04 10:06:33,347 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz.
+2024-12-04 10:06:33,347 - INFO - assuming fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz is an FCIDUMP file.
+2024-12-04 10:06:33,357 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,357 - INFO - instance_data_object_uuid 1c5f7390-3d26-4730-addd-b0fbd7591169 is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,357 - INFO - supporting data file UUID: 402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.
+2024-12-04 10:06:33,357 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk.
+2024-12-04 10:06:33,357 - INFO - assuming c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:33,358 - INFO - task UUID: 57830810-1133-4c19-9a19-30183dd86a9f...
+2024-12-04 10:06:33,359 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,359 - INFO - number of orbitals:  64
+2024-12-04 10:06:33,359 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,359 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,359 - INFO - moving on ...
+2024-12-04 10:06:33,359 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
+2024-12-04 10:06:33,359 - INFO - problem_instance UUID: b57eb979-5c09-4974-97b4-5862e109a1ae
+2024-12-04 10:06:33,359 - INFO - problem_instance short name: planted_solution_0008
+2024-12-04 10:06:33,359 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,359 - INFO - task UUID: af56de36-35aa-44b9-8eb7-b9c1e8f7d0f3...
+2024-12-04 10:06:33,360 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,360 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,360 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,361 - INFO - supporting data file UUID: 44060124-8f2d-4a91-80a9-5a29f0f4f716.
+2024-12-04 10:06:33,361 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz.
+2024-12-04 10:06:33,361 - INFO - assuming fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz is an FCIDUMP file.
+2024-12-04 10:06:33,371 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,372 - INFO - instance_data_object_uuid 44060124-8f2d-4a91-80a9-5a29f0f4f716 is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,372 - INFO - parsing ../problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-04 10:06:33,372 - INFO - problem_instance UUID: c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7
+2024-12-04 10:06:33,372 - INFO - problem_instance short name: Sc_1
+2024-12-04 10:06:33,372 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,372 - INFO - task UUID: ca6f7678-0952-4fe4-83fe-c4455a682132...
+2024-12-04 10:06:33,373 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,373 - INFO - number of orbitals:  54
+2024-12-04 10:06:33,373 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,373 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,373 - INFO - moving on ...
+2024-12-04 10:06:33,374 - INFO - task UUID: 10119019-eea2-45c9-a748-e206780c4235...
+2024-12-04 10:06:33,374 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,375 - INFO - number of orbitals:  135
+2024-12-04 10:06:33,375 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,375 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,375 - INFO - moving on ...
+2024-12-04 10:06:33,375 - INFO - task UUID: 78d5e5ba-0b2c-4cfe-92c5-f1c749150015...
+2024-12-04 10:06:33,376 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,376 - INFO - number of orbitals:  88
+2024-12-04 10:06:33,376 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,376 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,376 - INFO - moving on ...
+2024-12-04 10:06:33,376 - INFO - parsing ../problem_instances/problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json
+2024-12-04 10:06:33,376 - INFO - problem_instance UUID: 2e61ba35-b6b0-42b5-b3e8-d25bd83145ba
+2024-12-04 10:06:33,376 - INFO - problem_instance short name: p2_0
+2024-12-04 10:06:33,376 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,376 - INFO - task UUID: 084acde0-d1c7-4721-aa45-acb4832e0998...
+2024-12-04 10:06:33,377 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,378 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,378 - INFO - number of supporting files: 2
+2024-12-04 10:06:33,378 - INFO - supporting data file UUID: 7702bafa-2620-4d12-8ec6-e8c6246d385a.
+2024-12-04 10:06:33,378 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz.
+2024-12-04 10:06:33,378 - INFO - assuming fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz is an FCIDUMP file.
+2024-12-04 10:06:33,388 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,389 - INFO - instance_data_object_uuid 7702bafa-2620-4d12-8ec6-e8c6246d385a is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,389 - INFO - supporting data file UUID: f08ade09-d3e1-469c-8d7f-3a6b8734e06e.
+2024-12-04 10:06:33,389 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk.
+2024-12-04 10:06:33,389 - INFO - assuming p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:33,389 - INFO - task UUID: e61df0de-0a97-4204-9fb9-3995c30d7999...
+2024-12-04 10:06:33,390 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,390 - INFO - number of orbitals:  118
+2024-12-04 10:06:33,390 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,390 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,390 - INFO - moving on ...
+2024-12-04 10:06:33,390 - INFO - task UUID: 23a06c81-be81-4f88-98ab-9e7030c909ef...
+2024-12-04 10:06:33,391 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,392 - INFO - number of orbitals:  68
+2024-12-04 10:06:33,392 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,392 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,392 - INFO - moving on ...
+2024-12-04 10:06:33,392 - INFO - parsing ../problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json
+2024-12-04 10:06:33,392 - INFO - problem_instance UUID: 379781b8-5732-492e-9fca-6fad3fc3692a
+2024-12-04 10:06:33,392 - INFO - problem_instance short name: c_h3_cl_0
+2024-12-04 10:06:33,392 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,392 - INFO - task UUID: 0667179a-19eb-44b9-a544-dae8793fdc3f...
+2024-12-04 10:06:33,393 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,393 - INFO - number of orbitals:  47
+2024-12-04 10:06:33,393 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,393 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,393 - INFO - moving on ...
+2024-12-04 10:06:33,393 - INFO - task UUID: ae315bef-f3c6-4c84-93c5-0d8ab510ece3...
+2024-12-04 10:06:33,394 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,395 - INFO - number of orbitals:  106
+2024-12-04 10:06:33,395 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,395 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,395 - INFO - moving on ...
+2024-12-04 10:06:33,395 - INFO - parsing ../problem_instances/problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
+2024-12-04 10:06:33,395 - INFO - problem_instance UUID: a8895776-3583-4884-fbc7-d6f9df21a7ac
+2024-12-04 10:06:33,395 - INFO - problem_instance short name: fe_red
+2024-12-04 10:06:33,395 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,395 - INFO - task UUID: 4970c526-817f-4c04-8d7e-797526d5948d...
+2024-12-04 10:06:33,395 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,395 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,395 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,396 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,397 - INFO - number of orbitals:  45
+2024-12-04 10:06:33,397 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,397 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,397 - INFO - moving on ...
+2024-12-04 10:06:33,397 - INFO - task UUID: d27fb590-4e90-4d5a-bdb8-37fbf22f528b...
+2024-12-04 10:06:33,397 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,397 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,397 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,398 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,399 - INFO - number of orbitals:  53
+2024-12-04 10:06:33,399 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,399 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,399 - INFO - moving on ...
+2024-12-04 10:06:33,399 - INFO - task UUID: a7cd2501-2f67-4fcd-b428-f6620f3596fe...
+2024-12-04 10:06:33,399 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,399 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,399 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,400 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,400 - INFO - number of orbitals:  58
+2024-12-04 10:06:33,401 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,401 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,401 - INFO - moving on ...
+2024-12-04 10:06:33,401 - INFO - task UUID: d3bcc63c-57ad-4346-8290-e36447186440...
+2024-12-04 10:06:33,401 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,401 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,401 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,402 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,402 - INFO - number of orbitals:  44
+2024-12-04 10:06:33,402 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,402 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,402 - INFO - moving on ...
+2024-12-04 10:06:33,402 - INFO - task UUID: 41907f9f-923d-49e3-80a9-519962110ae7...
+2024-12-04 10:06:33,402 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,403 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,403 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,404 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,404 - INFO - number of orbitals:  54
+2024-12-04 10:06:33,404 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,404 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,404 - INFO - moving on ...
+2024-12-04 10:06:33,404 - INFO - task UUID: ad9ceeaf-d7be-46b7-95a9-15bfd33f5022...
+2024-12-04 10:06:33,404 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,404 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,404 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,405 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,406 - INFO - number of orbitals:  55
+2024-12-04 10:06:33,406 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,406 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,406 - INFO - moving on ...
+2024-12-04 10:06:33,406 - INFO - task UUID: adecdd92-73c7-416d-90da-b7a3da7ed50b...
+2024-12-04 10:06:33,406 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,406 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,406 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,407 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,408 - INFO - number of orbitals:  44
+2024-12-04 10:06:33,408 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,408 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,408 - INFO - moving on ...
+2024-12-04 10:06:33,408 - INFO - task UUID: 03c70feb-49b8-4113-831a-05e3ae55c66b...
+2024-12-04 10:06:33,408 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,408 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,408 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,409 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,409 - INFO - number of orbitals:  54
+2024-12-04 10:06:33,410 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,410 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,410 - INFO - moving on ...
+2024-12-04 10:06:33,410 - INFO - task UUID: 0e936335-6370-4587-92f0-02eafaf650ed...
+2024-12-04 10:06:33,410 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,410 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,410 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,411 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,411 - INFO - number of orbitals:  55
+2024-12-04 10:06:33,411 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,411 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,411 - INFO - moving on ...
+2024-12-04 10:06:33,411 - INFO - parsing ../problem_instances/problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json
+2024-12-04 10:06:33,412 - INFO - problem_instance UUID: 208f2e50-2b56-4e72-815a-cba5cec1264c
+2024-12-04 10:06:33,412 - INFO - problem_instance short name: h2_s_0
+2024-12-04 10:06:33,412 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,412 - INFO - task UUID: f2f09d9f-8328-4d4a-ba91-089f9e56bf0d...
+2024-12-04 10:06:33,413 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,413 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,413 - INFO - number of supporting files: 2
+2024-12-04 10:06:33,413 - INFO - supporting data file UUID: 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.
+2024-12-04 10:06:33,413 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz.
+2024-12-04 10:06:33,413 - INFO - assuming fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz is an FCIDUMP file.
+2024-12-04 10:06:33,423 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,424 - INFO - instance_data_object_uuid 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9 is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,424 - INFO - supporting data file UUID: b28fc567-776a-49e9-b537-f885125f2e41.
+2024-12-04 10:06:33,424 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk.
+2024-12-04 10:06:33,424 - INFO - assuming h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:33,424 - INFO - task UUID: 3d5186f9-82b3-4de0-9bc1-242d7bdb678a...
+2024-12-04 10:06:33,425 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,425 - INFO - number of orbitals:  119
+2024-12-04 10:06:33,425 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,425 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,425 - INFO - moving on ...
+2024-12-04 10:06:33,425 - INFO - task UUID: ec0baf59-05f5-49df-b5e5-8f887d822a10...
+2024-12-04 10:06:33,426 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,427 - INFO - number of orbitals:  62
+2024-12-04 10:06:33,427 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,427 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,427 - INFO - moving on ...
+2024-12-04 10:06:33,427 - INFO - parsing ../problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json
+2024-12-04 10:06:33,427 - INFO - problem_instance UUID: 3987b2dd-25bc-44e2-b516-dbc3f670a9c3
+2024-12-04 10:06:33,427 - INFO - problem_instance short name: c_o2_0
+2024-12-04 10:06:33,427 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,427 - INFO - task UUID: 615c9d78-2b84-4c7b-ab6b-ba05b188f50a...
+2024-12-04 10:06:33,428 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,428 - INFO - number of orbitals:  42
+2024-12-04 10:06:33,428 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,428 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,428 - INFO - moving on ...
+2024-12-04 10:06:33,428 - INFO - task UUID: a091c1a1-bde2-4a83-bf58-5010f7a8e1d4...
+2024-12-04 10:06:33,429 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,429 - INFO - number of orbitals:  90
+2024-12-04 10:06:33,429 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,429 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,430 - INFO - moving on ...
+2024-12-04 10:06:33,430 - INFO - parsing ../problem_instances/problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json
+2024-12-04 10:06:33,430 - INFO - problem_instance UUID: 6d355019-13aa-41fc-a530-31d5f968ba22
+2024-12-04 10:06:33,430 - INFO - problem_instance short name: li_h_0
+2024-12-04 10:06:33,430 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,430 - INFO - task UUID: 92917287-d937-410c-bb70-c1f34224fab7...
+2024-12-04 10:06:33,431 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,431 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,431 - INFO - number of supporting files: 2
+2024-12-04 10:06:33,431 - INFO - supporting data file UUID: 9c6f0876-5690-4391-a98c-0347d111257e.
+2024-12-04 10:06:33,431 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz.
+2024-12-04 10:06:33,431 - INFO - assuming fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz is an FCIDUMP file.
+2024-12-04 10:06:33,441 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,441 - INFO - instance_data_object_uuid 9c6f0876-5690-4391-a98c-0347d111257e is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,441 - INFO - supporting data file UUID: 0be93350-ebd5-4fd0-bbbe-029a7cc7681b.
+2024-12-04 10:06:33,441 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk.
+2024-12-04 10:06:33,441 - INFO - assuming li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:33,442 - INFO - task UUID: 13b4bdcc-1cef-419a-92b1-156febff71d4...
+2024-12-04 10:06:33,443 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,443 - INFO - number of orbitals:  85
+2024-12-04 10:06:33,443 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,443 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,443 - INFO - moving on ...
+2024-12-04 10:06:33,443 - INFO - task UUID: d15db194-aa2d-4de9-8f86-fcffeb82f38b...
+2024-12-04 10:06:33,444 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,444 - INFO - number of orbitals:  44
+2024-12-04 10:06:33,444 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,444 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,444 - INFO - moving on ...
+2024-12-04 10:06:33,444 - INFO - parsing ../problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-04 10:06:33,444 - INFO - problem_instance UUID: 7437abf0-1394-47ce-9218-d181f1732112
+2024-12-04 10:06:33,445 - INFO - problem_instance short name: ScO_0
+2024-12-04 10:06:33,445 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,445 - INFO - task UUID: 9fa4fc3a-b0b9-4eaa-99ee-0469ae5a511d...
+2024-12-04 10:06:33,446 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,446 - INFO - number of orbitals:  76
+2024-12-04 10:06:33,446 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,446 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,446 - INFO - moving on ...
+2024-12-04 10:06:33,446 - INFO - parsing ../problem_instances/problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json
+2024-12-04 10:06:33,446 - INFO - problem_instance UUID: bcc86483-2a7e-4271-b6fc-238ef5e682f6
+2024-12-04 10:06:33,446 - INFO - problem_instance short name: VO_0
+2024-12-04 10:06:33,446 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,446 - INFO - task UUID: 63c089b2-1940-4301-89d6-93ecc98c07f1...
+2024-12-04 10:06:33,447 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,447 - INFO - number of orbitals:  76
+2024-12-04 10:06:33,448 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,448 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,448 - INFO - moving on ...
+2024-12-04 10:06:33,448 - INFO - parsing ../problem_instances/problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json
+2024-12-04 10:06:33,448 - INFO - problem_instance UUID: 5524b5e5-adba-4322-9808-69e75e4335b2
+2024-12-04 10:06:33,448 - INFO - problem_instance short name: h3_c_o_h_0
+2024-12-04 10:06:33,448 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,448 - INFO - task UUID: fc3586af-0290-4a4a-81e1-422a1d331a09...
+2024-12-04 10:06:33,449 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,449 - INFO - number of orbitals:  48
+2024-12-04 10:06:33,449 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,449 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,449 - INFO - moving on ...
+2024-12-04 10:06:33,449 - INFO - task UUID: 7ecc9a42-2b18-4179-81ec-583598fa579b...
+2024-12-04 10:06:33,450 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,450 - INFO - number of orbitals:  116
+2024-12-04 10:06:33,450 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,450 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,450 - INFO - moving on ...
+2024-12-04 10:06:33,450 - INFO - parsing ../problem_instances/problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json
+2024-12-04 10:06:33,451 - INFO - problem_instance UUID: 9823b0dd-87b6-4793-9741-e8cbcf2b50c0
+2024-12-04 10:06:33,451 - INFO - problem_instance short name: Ti_1
+2024-12-04 10:06:33,451 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,451 - INFO - task UUID: 2cd76a23-0514-458a-b588-94e2d10564d3...
+2024-12-04 10:06:33,452 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,452 - INFO - number of orbitals:  54
+2024-12-04 10:06:33,452 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,452 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,452 - INFO - moving on ...
+2024-12-04 10:06:33,452 - INFO - task UUID: c7049602-5460-4277-8148-d9c66012f8f0...
+2024-12-04 10:06:33,453 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,453 - INFO - number of orbitals:  88
+2024-12-04 10:06:33,453 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,453 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,453 - INFO - moving on ...
+2024-12-04 10:06:33,453 - INFO - parsing ../problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json
+2024-12-04 10:06:33,453 - INFO - problem_instance UUID: 19cada59-64cc-466c-8809-782a4f574dcc
+2024-12-04 10:06:33,453 - INFO - problem_instance short name: be_0
+2024-12-04 10:06:33,453 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,453 - INFO - task UUID: 3fb92ecd-bcbc-43dd-9f29-aa56ea646b75...
+2024-12-04 10:06:33,454 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,455 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,455 - INFO - number of supporting files: 2
+2024-12-04 10:06:33,455 - INFO - supporting data file UUID: cc2b3628-dc13-4a95-8765-37211a995068.
+2024-12-04 10:06:33,455 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz.
+2024-12-04 10:06:33,455 - INFO - assuming fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz is an FCIDUMP file.
+2024-12-04 10:06:33,465 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,465 - INFO - instance_data_object_uuid cc2b3628-dc13-4a95-8765-37211a995068 is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,465 - INFO - supporting data file UUID: 79b642b0-4c36-4be3-813f-815ff5d4b99b.
+2024-12-04 10:06:33,465 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk.
+2024-12-04 10:06:33,466 - INFO - assuming be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:33,466 - INFO - task UUID: afdc2f74-eb52-41ae-b72a-30e5a4c07013...
+2024-12-04 10:06:33,467 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,467 - INFO - number of orbitals:  55
+2024-12-04 10:06:33,467 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,467 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,467 - INFO - moving on ...
+2024-12-04 10:06:33,467 - INFO - task UUID: 543e2ed4-a12d-495b-a246-1e4d905ad4a3...
+2024-12-04 10:06:33,468 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,468 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,468 - INFO - number of supporting files: 2
+2024-12-04 10:06:33,468 - INFO - supporting data file UUID: fdc83bd0-c9bd-47da-abee-99b743b36494.
+2024-12-04 10:06:33,468 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz.
+2024-12-04 10:06:33,468 - INFO - assuming fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz is an FCIDUMP file.
+2024-12-04 10:06:33,479 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,479 - INFO - instance_data_object_uuid fdc83bd0-c9bd-47da-abee-99b743b36494 is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,479 - INFO - supporting data file UUID: fedfefb8-56ab-4bf5-8607-fe3950fd5962.
+2024-12-04 10:06:33,479 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk.
+2024-12-04 10:06:33,479 - INFO - assuming be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:33,479 - INFO - parsing ../problem_instances/problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
+2024-12-04 10:06:33,479 - INFO - problem_instance UUID: cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8
+2024-12-04 10:06:33,479 - INFO - problem_instance short name: mn_mono
+2024-12-04 10:06:33,480 - INFO - contains 8 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,480 - INFO - task UUID: de3ea361-c2d3-4ab6-add4-ccd43cea6aa8...
+2024-12-04 10:06:33,480 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,480 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,480 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,481 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,482 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,482 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,482 - INFO - supporting data file UUID: 68af0b80-3d27-4aba-84f9-bcdd30a9255b.
+2024-12-04 10:06:33,482 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz.
+2024-12-04 10:06:33,482 - INFO - assuming fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz is an FCIDUMP file.
+2024-12-04 10:06:33,492 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,493 - INFO - instance_data_object_uuid 68af0b80-3d27-4aba-84f9-bcdd30a9255b is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,493 - INFO - task UUID: 6c39d3a7-c71a-4049-a8c7-3a3a4b61d8da...
+2024-12-04 10:06:33,493 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,493 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,493 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,494 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,494 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,495 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,495 - INFO - supporting data file UUID: 28a7820f-63fe-4920-aeec-a7ffe7e55d83.
+2024-12-04 10:06:33,495 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz.
+2024-12-04 10:06:33,495 - INFO - assuming fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz is an FCIDUMP file.
+2024-12-04 10:06:33,505 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,506 - INFO - instance_data_object_uuid 28a7820f-63fe-4920-aeec-a7ffe7e55d83 is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,506 - INFO - task UUID: 1ade03f3-06b1-4e95-b271-fea5a6343829...
+2024-12-04 10:06:33,506 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,506 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,506 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,507 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,508 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,508 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,508 - INFO - supporting data file UUID: f738fcd6-7ddc-4d70-8ff9-4019e3718b04.
+2024-12-04 10:06:33,508 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz.
+2024-12-04 10:06:33,508 - INFO - assuming fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz is an FCIDUMP file.
+2024-12-04 10:06:33,518 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,518 - INFO - instance_data_object_uuid f738fcd6-7ddc-4d70-8ff9-4019e3718b04 is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,518 - INFO - task UUID: ff0da1e2-2c76-4589-aefa-c13bb1a1ef8f...
+2024-12-04 10:06:33,518 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,519 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,519 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,520 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,520 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,520 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,520 - INFO - supporting data file UUID: 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.
+2024-12-04 10:06:33,521 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz.
+2024-12-04 10:06:33,521 - INFO - assuming fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz is an FCIDUMP file.
+2024-12-04 10:06:33,531 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,531 - INFO - instance_data_object_uuid 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,531 - INFO - task UUID: a9c90f98-6557-44d2-9ca0-0c9122f4080c...
+2024-12-04 10:06:33,531 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,531 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,531 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,533 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,533 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,533 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,533 - INFO - supporting data file UUID: 027490ba-34f9-4340-89ab-27fd110d2821.
+2024-12-04 10:06:33,533 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz.
+2024-12-04 10:06:33,533 - INFO - assuming fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz is an FCIDUMP file.
+2024-12-04 10:06:33,544 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,544 - INFO - instance_data_object_uuid 027490ba-34f9-4340-89ab-27fd110d2821 is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,544 - INFO - task UUID: a16168e2-98cd-430d-a180-84f64b4d5e75...
+2024-12-04 10:06:33,544 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,544 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,544 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,545 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,546 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,546 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,546 - INFO - supporting data file UUID: bae2da57-6a69-483e-95bc-b77f72ebfba8.
+2024-12-04 10:06:33,546 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz.
+2024-12-04 10:06:33,546 - INFO - assuming fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz is an FCIDUMP file.
+2024-12-04 10:06:33,556 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,557 - INFO - instance_data_object_uuid bae2da57-6a69-483e-95bc-b77f72ebfba8 is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,557 - INFO - task UUID: 590c2f0b-964b-4d09-96ad-101a9be59cab...
+2024-12-04 10:06:33,557 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,557 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,557 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,558 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,559 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,559 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,559 - INFO - supporting data file UUID: 72343006-774e-4192-b481-fa840ed25573.
+2024-12-04 10:06:33,559 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz.
+2024-12-04 10:06:33,559 - INFO - assuming fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz is an FCIDUMP file.
+2024-12-04 10:06:33,570 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,570 - INFO - instance_data_object_uuid 72343006-774e-4192-b481-fa840ed25573 is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,570 - INFO - task UUID: 6e617348-d0b3-4b6d-9923-ea54ba5cf751...
+2024-12-04 10:06:33,570 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,570 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,570 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,571 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,572 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,572 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,572 - INFO - supporting data file UUID: ea55abec-8253-445d-85fa-914948b5e5a5.
+2024-12-04 10:06:33,572 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz.
+2024-12-04 10:06:33,572 - INFO - assuming fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz is an FCIDUMP file.
+2024-12-04 10:06:33,582 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,583 - INFO - instance_data_object_uuid ea55abec-8253-445d-85fa-914948b5e5a5 is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,583 - INFO - parsing ../problem_instances/problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json
+2024-12-04 10:06:33,583 - INFO - problem_instance UUID: f1a6b508-75e8-4afb-9c81-fc61af11b523
+2024-12-04 10:06:33,583 - INFO - problem_instance short name: n2_h4_0
+2024-12-04 10:06:33,583 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,583 - INFO - task UUID: 828c931b-4d5a-486e-ba26-abb293c1ccef...
+2024-12-04 10:06:33,584 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,584 - INFO - number of orbitals:  48
+2024-12-04 10:06:33,584 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,584 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,584 - INFO - moving on ...
+2024-12-04 10:06:33,584 - INFO - parsing ../problem_instances/problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
+2024-12-04 10:06:33,585 - INFO - problem_instance UUID: 7213642b-5f16-48be-d5e5-2bc42ebb8526
+2024-12-04 10:06:33,585 - INFO - problem_instance short name: ru_mono
+2024-12-04 10:06:33,585 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,585 - INFO - task UUID: 5509795a-90ce-45d6-b03d-db956a5da5b2...
+2024-12-04 10:06:33,585 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,585 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,585 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,586 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,587 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,587 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,587 - INFO - supporting data file UUID: cb60079d-5a30-4e3a-89d5-dbe95822df5e.
+2024-12-04 10:06:33,587 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz.
+2024-12-04 10:06:33,587 - INFO - assuming fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz is an FCIDUMP file.
+2024-12-04 10:06:33,596 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,597 - INFO - instance_data_object_uuid cb60079d-5a30-4e3a-89d5-dbe95822df5e is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,597 - INFO - task UUID: bc3520b5-bf25-4a43-892c-8d7e9a690fe2...
+2024-12-04 10:06:33,597 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,597 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,597 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,598 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,599 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,599 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,599 - INFO - supporting data file UUID: 4811297e-a8df-4150-9d4d-376fd0c6e9cd.
+2024-12-04 10:06:33,599 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz.
+2024-12-04 10:06:33,599 - INFO - assuming fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz is an FCIDUMP file.
+2024-12-04 10:06:33,610 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,610 - INFO - instance_data_object_uuid 4811297e-a8df-4150-9d4d-376fd0c6e9cd is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,610 - INFO - task UUID: d937e005-3688-4138-9465-426798087395...
+2024-12-04 10:06:33,610 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,611 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,611 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,612 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,613 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,613 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,613 - INFO - supporting data file UUID: 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.
+2024-12-04 10:06:33,613 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz.
+2024-12-04 10:06:33,613 - INFO - assuming fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz is an FCIDUMP file.
+2024-12-04 10:06:33,624 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,624 - INFO - instance_data_object_uuid 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,624 - INFO - task UUID: ace55695-1ca9-4153-8fd4-55ed6658cf8c...
+2024-12-04 10:06:33,624 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,624 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,624 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,626 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,626 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,627 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,627 - INFO - supporting data file UUID: a2417602-4e97-4395-b3f0-1e29262c8053.
+2024-12-04 10:06:33,627 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz.
+2024-12-04 10:06:33,627 - INFO - assuming fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz is an FCIDUMP file.
+2024-12-04 10:06:33,637 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,637 - INFO - instance_data_object_uuid a2417602-4e97-4395-b3f0-1e29262c8053 is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,637 - INFO - task UUID: dab492c3-27fe-4ac3-8c98-de2563caf66c...
+2024-12-04 10:06:33,637 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,638 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,638 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,639 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,639 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,639 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,639 - INFO - supporting data file UUID: 51f7d629-9a0e-4688-8562-59a5f0c0a404.
+2024-12-04 10:06:33,639 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz.
+2024-12-04 10:06:33,640 - INFO - assuming fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz is an FCIDUMP file.
+2024-12-04 10:06:33,649 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,649 - INFO - instance_data_object_uuid 51f7d629-9a0e-4688-8562-59a5f0c0a404 is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,649 - INFO - task UUID: a475af8e-cb0b-4533-906d-a6b8eda313e7...
+2024-12-04 10:06:33,649 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,649 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,649 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,650 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,651 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,651 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,651 - INFO - supporting data file UUID: 7be1766a-b3f7-4779-9a69-f4358645831b.
+2024-12-04 10:06:33,651 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz.
+2024-12-04 10:06:33,651 - INFO - assuming fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz is an FCIDUMP file.
+2024-12-04 10:06:33,661 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,661 - INFO - instance_data_object_uuid 7be1766a-b3f7-4779-9a69-f4358645831b is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,661 - INFO - parsing ../problem_instances/problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json
+2024-12-04 10:06:33,662 - INFO - problem_instance UUID: 9b8083ab-ea59-47db-894c-95a0d2ba3cb6
+2024-12-04 10:06:33,662 - INFO - problem_instance short name: h2_o_0
+2024-12-04 10:06:33,662 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,662 - INFO - task UUID: 80d75334-b878-41ec-99a8-b21277f3df60...
+2024-12-04 10:06:33,663 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,663 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,663 - INFO - number of supporting files: 2
+2024-12-04 10:06:33,663 - INFO - supporting data file UUID: 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.
+2024-12-04 10:06:33,663 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz.
+2024-12-04 10:06:33,663 - INFO - assuming fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz is an FCIDUMP file.
+2024-12-04 10:06:33,674 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,674 - INFO - instance_data_object_uuid 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17 is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,674 - INFO - supporting data file UUID: 3a9877c5-bdd8-42e6-82de-5017afd0758b.
+2024-12-04 10:06:33,674 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk.
+2024-12-04 10:06:33,674 - INFO - assuming h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:33,674 - INFO - task UUID: 5e576716-0df8-4712-8f03-ea1ac3808e35...
+2024-12-04 10:06:33,675 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,675 - INFO - number of orbitals:  115
+2024-12-04 10:06:33,676 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,676 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,676 - INFO - moving on ...
+2024-12-04 10:06:33,676 - INFO - task UUID: 4e395cc5-b5d2-4b82-95a2-1276262386c8...
+2024-12-04 10:06:33,677 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,677 - INFO - number of orbitals:  58
+2024-12-04 10:06:33,677 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,677 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,677 - INFO - moving on ...
+2024-12-04 10:06:33,677 - INFO - parsing ../problem_instances/problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json
+2024-12-04 10:06:33,677 - INFO - problem_instance UUID: bc202949-d76c-4962-b937-5c12b298b8b4
+2024-12-04 10:06:33,677 - INFO - problem_instance short name: Mn_0
+2024-12-04 10:06:33,677 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,677 - INFO - task UUID: 289f5dfe-e6d5-48a3-a6ae-25088321d3c6...
+2024-12-04 10:06:33,678 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,679 - INFO - number of orbitals:  54
+2024-12-04 10:06:33,679 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,679 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,679 - INFO - moving on ...
+2024-12-04 10:06:33,679 - INFO - task UUID: 24f12fad-130e-44fc-8b07-bc26c5a3d878...
+2024-12-04 10:06:33,680 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,680 - INFO - number of orbitals:  88
+2024-12-04 10:06:33,680 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,680 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,680 - INFO - moving on ...
+2024-12-04 10:06:33,680 - INFO - parsing ../problem_instances/problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json
+2024-12-04 10:06:33,680 - INFO - problem_instance UUID: 127cfea5-8a7d-45a0-9012-949816a0b8d9
+2024-12-04 10:06:33,680 - INFO - problem_instance short name: n_h3_0
+2024-12-04 10:06:33,680 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,680 - INFO - task UUID: 77c3a92c-066c-4043-a4a1-5e8324014d0b...
+2024-12-04 10:06:33,681 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,682 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,682 - INFO - number of supporting files: 2
+2024-12-04 10:06:33,682 - INFO - supporting data file UUID: 9820e181-088a-4b00-8a14-8cafb952ccdd.
+2024-12-04 10:06:33,682 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz.
+2024-12-04 10:06:33,682 - INFO - assuming fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz is an FCIDUMP file.
+2024-12-04 10:06:33,693 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,693 - INFO - instance_data_object_uuid 9820e181-088a-4b00-8a14-8cafb952ccdd is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,693 - INFO - supporting data file UUID: e3cda046-ae0d-47d9-b012-7f1e5f632f71.
+2024-12-04 10:06:33,693 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk.
+2024-12-04 10:06:33,693 - INFO - assuming n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:33,693 - INFO - task UUID: 1094e868-f84e-403b-9b54-50802b1cdb60...
+2024-12-04 10:06:33,695 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,695 - INFO - number of orbitals:  72
+2024-12-04 10:06:33,695 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,695 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,695 - INFO - moving on ...
+2024-12-04 10:06:33,695 - INFO - parsing ../problem_instances/problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json
+2024-12-04 10:06:33,695 - INFO - problem_instance UUID: 9fbd9b4c-5ea9-4095-af7b-7d4491399e42
+2024-12-04 10:06:33,695 - INFO - problem_instance short name: c2_h4_0
+2024-12-04 10:06:33,695 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,695 - INFO - task UUID: 26423f2e-e3e1-4bbb-b2ff-52bdae87d65b...
+2024-12-04 10:06:33,697 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,697 - INFO - number of orbitals:  48
+2024-12-04 10:06:33,697 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,697 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,697 - INFO - moving on ...
+2024-12-04 10:06:33,697 - INFO - task UUID: 9757b7c2-d420-4ebb-8da7-38238951a5ca...
+2024-12-04 10:06:33,698 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,698 - INFO - number of orbitals:  116
+2024-12-04 10:06:33,698 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,698 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,698 - INFO - moving on ...
+2024-12-04 10:06:33,698 - INFO - parsing ../problem_instances/problem_instance.ru_macho.b78a10f2-ce8a-43c0-69ec-4cf666d8e85c.json
+2024-12-04 10:06:33,699 - INFO - problem_instance UUID: b78a10f2-ce8a-43c0-69ec-4cf666d8e85c
+2024-12-04 10:06:33,699 - INFO - problem_instance short name: ru_macho
+2024-12-04 10:06:33,699 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,699 - INFO - task UUID: 4357d5bb-ed2b-466a-947b-e868afb81d3d...
+2024-12-04 10:06:33,699 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,699 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,699 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,700 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,701 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,701 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,701 - INFO - supporting data file UUID: 1dc29784-ab7f-45a1-9821-31fea4363d74.
+2024-12-04 10:06:33,701 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz.
+2024-12-04 10:06:33,701 - INFO - assuming fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz is an FCIDUMP file.
+2024-12-04 10:06:33,711 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,712 - INFO - instance_data_object_uuid 1dc29784-ab7f-45a1-9821-31fea4363d74 is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,712 - INFO - task UUID: b164af91-a758-445c-8e78-610ffd2ad795...
+2024-12-04 10:06:33,712 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,712 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,712 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,713 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,714 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,714 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,714 - INFO - supporting data file UUID: 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.
+2024-12-04 10:06:33,714 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz.
+2024-12-04 10:06:33,714 - INFO - assuming fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz is an FCIDUMP file.
+2024-12-04 10:06:33,724 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,725 - INFO - instance_data_object_uuid 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,725 - INFO - task UUID: 28bd4997-c04c-4914-9984-0101713041fe...
+2024-12-04 10:06:33,725 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,725 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,725 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,726 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,727 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,727 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,727 - INFO - supporting data file UUID: 587f69a8-4295-4d6d-811e-0eacfbc5f6dd.
+2024-12-04 10:06:33,727 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz.
+2024-12-04 10:06:33,727 - INFO - assuming fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz is an FCIDUMP file.
+2024-12-04 10:06:33,738 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,738 - INFO - instance_data_object_uuid 587f69a8-4295-4d6d-811e-0eacfbc5f6dd is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,738 - INFO - task UUID: dcf2b441-b297-4a89-ae18-5778ec2d674d...
+2024-12-04 10:06:33,738 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,738 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,738 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,740 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,740 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,740 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,740 - INFO - supporting data file UUID: 46aea10c-d57f-4133-9837-3c57d474d9a2.
+2024-12-04 10:06:33,740 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz.
+2024-12-04 10:06:33,740 - INFO - assuming fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz is an FCIDUMP file.
+2024-12-04 10:06:33,751 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,752 - INFO - instance_data_object_uuid 46aea10c-d57f-4133-9837-3c57d474d9a2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,752 - INFO - task UUID: 6346b7fe-a4a5-4b10-a79b-706d4339923e...
+2024-12-04 10:06:33,752 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,752 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,752 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,753 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,754 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,754 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,754 - INFO - supporting data file UUID: 496aaf89-2cdf-43cf-8b25-246e915cc8b5.
+2024-12-04 10:06:33,754 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz.
+2024-12-04 10:06:33,754 - INFO - assuming fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz is an FCIDUMP file.
+2024-12-04 10:06:33,765 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,765 - INFO - instance_data_object_uuid 496aaf89-2cdf-43cf-8b25-246e915cc8b5 is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,765 - INFO - task UUID: 68db6781-dd54-43c4-b667-7b754c4d5cdb...
+2024-12-04 10:06:33,765 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,765 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,765 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,767 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,767 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,767 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,767 - INFO - supporting data file UUID: 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.
+2024-12-04 10:06:33,767 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz.
+2024-12-04 10:06:33,767 - INFO - assuming fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz is an FCIDUMP file.
+2024-12-04 10:06:33,778 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,778 - INFO - instance_data_object_uuid 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7 is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,778 - INFO - task UUID: d3ecd428-ee03-4d8b-aa14-af4d935781ed...
+2024-12-04 10:06:33,778 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,778 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,778 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,779 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,780 - INFO - number of orbitals:  45
+2024-12-04 10:06:33,780 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,780 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,780 - INFO - moving on ...
+2024-12-04 10:06:33,780 - INFO - task UUID: 89253c8f-0f01-4046-a138-1bada22f0a6a...
+2024-12-04 10:06:33,780 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,780 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,780 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,781 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,782 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,782 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,782 - INFO - supporting data file UUID: d7bea809-6e34-49f8-8daf-8d728dd18268.
+2024-12-04 10:06:33,782 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz.
+2024-12-04 10:06:33,782 - INFO - assuming fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz is an FCIDUMP file.
+2024-12-04 10:06:33,793 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,793 - INFO - instance_data_object_uuid d7bea809-6e34-49f8-8daf-8d728dd18268 is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,793 - INFO - task UUID: 842d2152-2f91-4dce-b088-7ed26afb2381...
+2024-12-04 10:06:33,793 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,793 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,793 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,794 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,795 - INFO - number of orbitals:  42
+2024-12-04 10:06:33,795 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,795 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,795 - INFO - moving on ...
+2024-12-04 10:06:33,795 - INFO - parsing ../problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json
+2024-12-04 10:06:33,795 - INFO - problem_instance UUID: b1c5ac4e-9b94-4e89-9557-da2026933172
+2024-12-04 10:06:33,795 - INFO - problem_instance short name: c2_h6_0
+2024-12-04 10:06:33,795 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,795 - INFO - task UUID: 15a25e30-cba9-4f63-80a6-ef95a8c79d41...
+2024-12-04 10:06:33,797 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,797 - INFO - number of orbitals:  58
+2024-12-04 10:06:33,797 - INFO - too many orbitals!  we are only considering max_num_orbitals 40.
+2024-12-04 10:06:33,797 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,797 - INFO - moving on ...
+2024-12-04 10:06:33,797 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
+2024-12-04 10:06:33,797 - INFO - problem_instance UUID: 766ba2da-e72a-4e03-a739-f97269026fc4
+2024-12-04 10:06:33,797 - INFO - problem_instance short name: planted_solution_0011
+2024-12-04 10:06:33,797 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,797 - INFO - task UUID: 0021e256-8e13-42db-839d-e9155e8af82c...
+2024-12-04 10:06:33,798 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,798 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,798 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,798 - INFO - supporting data file UUID: befcf6f0-cfcb-49b7-b661-de48ad8a44c8.
+2024-12-04 10:06:33,798 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz.
+2024-12-04 10:06:33,799 - INFO - assuming fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz is an FCIDUMP file.
+2024-12-04 10:06:33,809 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,809 - INFO - instance_data_object_uuid befcf6f0-cfcb-49b7-b661-de48ad8a44c8 is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,810 - INFO - parsing ../problem_instances/problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json
+2024-12-04 10:06:33,810 - INFO - problem_instance UUID: 6d355019-13aa-41fc-a530-31d5f968ba22
+2024-12-04 10:06:33,810 - INFO - problem_instance short name: li_h_0
+2024-12-04 10:06:33,810 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,810 - INFO - task UUID: 92917287-d937-410c-bb70-c1f34224fab7...
+2024-12-04 10:06:33,811 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,812 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,812 - INFO - number of supporting files: 2
+2024-12-04 10:06:33,812 - INFO - supporting data file UUID: 9c6f0876-5690-4391-a98c-0347d111257e.
+2024-12-04 10:06:33,812 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz.
+2024-12-04 10:06:33,812 - INFO - assuming fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz is an FCIDUMP file.
+2024-12-04 10:06:33,823 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,823 - INFO - instance_data_object_uuid 9c6f0876-5690-4391-a98c-0347d111257e is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,823 - INFO - supporting data file UUID: 0be93350-ebd5-4fd0-bbbe-029a7cc7681b.
+2024-12-04 10:06:33,823 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk.
+2024-12-04 10:06:33,823 - INFO - assuming li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:33,823 - INFO - task UUID: 13b4bdcc-1cef-419a-92b1-156febff71d4...
+2024-12-04 10:06:33,825 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,825 - INFO - number of orbitals:  85
+2024-12-04 10:06:33,825 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:33,825 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:33,825 - INFO - moving on ...
+2024-12-04 10:06:33,825 - INFO - task UUID: d15db194-aa2d-4de9-8f86-fcffeb82f38b...
+2024-12-04 10:06:33,826 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,826 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,826 - INFO - number of supporting files: 2
+2024-12-04 10:06:33,826 - INFO - supporting data file UUID: 02d12f52-ff42-4adf-99b9-acada93cb96b.
+2024-12-04 10:06:33,826 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.gz.
+2024-12-04 10:06:33,826 - INFO - assuming fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.gz is an FCIDUMP file.
+2024-12-04 10:06:33,837 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,837 - INFO - instance_data_object_uuid 02d12f52-ff42-4adf-99b9-acada93cb96b is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,838 - INFO - supporting data file UUID: 17337d1b-d2a5-4121-bf4a-d7236edd5c05.
+2024-12-04 10:06:33,838 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVTZ.17337d1b-d2a5-4121-bf4a-d7236edd5c05.chk.
+2024-12-04 10:06:33,838 - INFO - assuming li_h_cc-pVTZ.17337d1b-d2a5-4121-bf4a-d7236edd5c05.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:33,838 - INFO - parsing ../problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
+2024-12-04 10:06:33,838 - INFO - problem_instance UUID: dc8bdc56-5ebd-4996-6b81-81b1a06d8c76
+2024-12-04 10:06:33,838 - INFO - problem_instance short name: blue_dimer
+2024-12-04 10:06:33,838 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,838 - INFO - task UUID: 9da97ef6-4bad-4c82-8576-9b8e539a7ba8...
+2024-12-04 10:06:33,838 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,838 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,838 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,840 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,840 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,840 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,840 - INFO - supporting data file UUID: 46967cfc-d867-40e8-bef0-9655c46cef29.
+2024-12-04 10:06:33,840 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz.
+2024-12-04 10:06:33,841 - INFO - assuming fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz is an FCIDUMP file.
+2024-12-04 10:06:33,851 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,851 - INFO - instance_data_object_uuid 46967cfc-d867-40e8-bef0-9655c46cef29 is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,851 - INFO - task UUID: f20db1b1-86e3-4ddf-96ff-a6d37f331935...
+2024-12-04 10:06:33,851 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,851 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,851 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,853 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,853 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,853 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,853 - INFO - supporting data file UUID: 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.
+2024-12-04 10:06:33,853 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz.
+2024-12-04 10:06:33,854 - INFO - assuming fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz is an FCIDUMP file.
+2024-12-04 10:06:33,864 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,865 - INFO - instance_data_object_uuid 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5 is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,865 - INFO - task UUID: 742be33c-0982-4b06-b324-1d86242e28d9...
+2024-12-04 10:06:33,865 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,865 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,865 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,866 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,867 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,867 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,867 - INFO - supporting data file UUID: 7db0f859-073f-46af-9325-016a67229a4b.
+2024-12-04 10:06:33,867 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz.
+2024-12-04 10:06:33,867 - INFO - assuming fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz is an FCIDUMP file.
+2024-12-04 10:06:33,877 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,877 - INFO - instance_data_object_uuid 7db0f859-073f-46af-9325-016a67229a4b is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,878 - INFO - task UUID: 3b49563d-948a-4ecb-84a0-d3c0c2c0d217...
+2024-12-04 10:06:33,878 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,878 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,878 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,879 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,880 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,880 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,880 - INFO - supporting data file UUID: 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.
+2024-12-04 10:06:33,880 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz.
+2024-12-04 10:06:33,880 - INFO - assuming fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz is an FCIDUMP file.
+2024-12-04 10:06:33,890 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,890 - INFO - instance_data_object_uuid 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,890 - INFO - task UUID: 950da653-13ce-4cd7-95d8-5045ab03d4bc...
+2024-12-04 10:06:33,890 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,891 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,891 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,892 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,892 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,892 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,892 - INFO - supporting data file UUID: a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.
+2024-12-04 10:06:33,892 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz.
+2024-12-04 10:06:33,893 - INFO - assuming fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz is an FCIDUMP file.
+2024-12-04 10:06:33,903 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,903 - INFO - instance_data_object_uuid a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,903 - INFO - task UUID: 13821f5c-78a6-485c-9006-a17a234cde9f...
+2024-12-04 10:06:33,904 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,904 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,904 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,905 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,906 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,906 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,906 - INFO - supporting data file UUID: d9707874-28d5-48b6-824e-a2e6c8753437.
+2024-12-04 10:06:33,906 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz.
+2024-12-04 10:06:33,906 - INFO - assuming fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz is an FCIDUMP file.
+2024-12-04 10:06:33,916 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,917 - INFO - instance_data_object_uuid d9707874-28d5-48b6-824e-a2e6c8753437 is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,917 - INFO - task UUID: 765594e5-44ac-41a2-89a7-f2ac03536379...
+2024-12-04 10:06:33,917 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,917 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,917 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,918 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,919 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,919 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,919 - INFO - supporting data file UUID: 727ab190-e399-4bb6-a9b3-20ae57789bac.
+2024-12-04 10:06:33,919 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz.
+2024-12-04 10:06:33,919 - INFO - assuming fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz is an FCIDUMP file.
+2024-12-04 10:06:33,929 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,929 - INFO - instance_data_object_uuid 727ab190-e399-4bb6-a9b3-20ae57789bac is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,929 - INFO - task UUID: 858b9683-fc6c-4ebe-8c33-27f0d848f24f...
+2024-12-04 10:06:33,929 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,929 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,929 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,930 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,931 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,931 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,931 - INFO - supporting data file UUID: e986eb83-6b9d-439e-85ca-a9b931eef4a2.
+2024-12-04 10:06:33,931 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz.
+2024-12-04 10:06:33,931 - INFO - assuming fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz is an FCIDUMP file.
+2024-12-04 10:06:33,941 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,941 - INFO - instance_data_object_uuid e986eb83-6b9d-439e-85ca-a9b931eef4a2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,941 - INFO - task UUID: 1a013e9f-7eab-4a1b-b486-1d9e2d99e754...
+2024-12-04 10:06:33,941 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,941 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,942 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,943 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,943 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,943 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,943 - INFO - supporting data file UUID: 6bf3207c-664b-4ed3-8e74-82b42e277234.
+2024-12-04 10:06:33,943 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz.
+2024-12-04 10:06:33,943 - INFO - assuming fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz is an FCIDUMP file.
+2024-12-04 10:06:33,953 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,954 - INFO - instance_data_object_uuid 6bf3207c-664b-4ed3-8e74-82b42e277234 is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,954 - INFO - task UUID: 001a0d11-165a-49c5-a334-643023029f40...
+2024-12-04 10:06:33,954 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,954 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,954 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,955 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,956 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,956 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,956 - INFO - supporting data file UUID: fb3ecfad-6450-423e-aa58-d5cddab6f0f6.
+2024-12-04 10:06:33,956 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz.
+2024-12-04 10:06:33,956 - INFO - assuming fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz is an FCIDUMP file.
+2024-12-04 10:06:33,966 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,967 - INFO - instance_data_object_uuid fb3ecfad-6450-423e-aa58-d5cddab6f0f6 is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,967 - INFO - task UUID: 1c9508e3-b9fe-44f1-ae58-c6339ef43f47...
+2024-12-04 10:06:33,967 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,967 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,967 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,968 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,969 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,969 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,969 - INFO - supporting data file UUID: dc406285-bac1-4b99-afbf-06728b7d699b.
+2024-12-04 10:06:33,969 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz.
+2024-12-04 10:06:33,969 - INFO - assuming fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz is an FCIDUMP file.
+2024-12-04 10:06:33,980 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,980 - INFO - instance_data_object_uuid dc406285-bac1-4b99-afbf-06728b7d699b is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,980 - INFO - task UUID: 6713517a-ab65-4381-aae1-0839dcd6c1a0...
+2024-12-04 10:06:33,980 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:33,980 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:33,980 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:33,981 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,982 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,982 - INFO - number of supporting files: 1
+2024-12-04 10:06:33,982 - INFO - supporting data file UUID: af9d6a83-7898-4c13-80eb-a83a533ebf2d.
+2024-12-04 10:06:33,982 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz.
+2024-12-04 10:06:33,982 - INFO - assuming fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz is an FCIDUMP file.
+2024-12-04 10:06:33,993 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:33,993 - INFO - instance_data_object_uuid af9d6a83-7898-4c13-80eb-a83a533ebf2d is already in the feature database.  Skipping it!
+2024-12-04 10:06:33,993 - INFO - parsing ../problem_instances/problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json
+2024-12-04 10:06:33,993 - INFO - problem_instance UUID: 892e3341-7186-44c6-9a1a-20f270ddc8b8
+2024-12-04 10:06:33,993 - INFO - problem_instance short name: h_f_0
+2024-12-04 10:06:33,993 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:33,994 - INFO - task UUID: b59bd259-4941-4cec-bca5-e2795c35d8e0...
+2024-12-04 10:06:33,995 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:33,995 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:33,995 - INFO - number of supporting files: 2
+2024-12-04 10:06:33,995 - INFO - supporting data file UUID: b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.
+2024-12-04 10:06:33,995 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz.
+2024-12-04 10:06:33,995 - INFO - assuming fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz is an FCIDUMP file.
+2024-12-04 10:06:34,005 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,006 - INFO - instance_data_object_uuid b93a2eeb-79c3-4f98-8919-f5e0aaedcea7 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,006 - INFO - supporting data file UUID: 3bb657ac-2131-4ee7-9859-9e4ff876245a.
+2024-12-04 10:06:34,006 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk.
+2024-12-04 10:06:34,006 - INFO - assuming h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:34,006 - INFO - task UUID: 9e3c577f-a25d-42f5-a809-61dfb63a52de...
+2024-12-04 10:06:34,007 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,007 - INFO - number of orbitals:  85
+2024-12-04 10:06:34,007 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,007 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,007 - INFO - moving on ...
+2024-12-04 10:06:34,007 - INFO - task UUID: daa86ad6-bda9-4d47-a50d-4ec34801bd82...
+2024-12-04 10:06:34,008 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,008 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,009 - INFO - number of supporting files: 2
+2024-12-04 10:06:34,009 - INFO - supporting data file UUID: 819ffa8e-51ee-4e78-aa07-17686d7a9488.
+2024-12-04 10:06:34,009 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.gz.
+2024-12-04 10:06:34,009 - INFO - assuming fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.gz is an FCIDUMP file.
+2024-12-04 10:06:34,018 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,019 - INFO - instance_data_object_uuid 819ffa8e-51ee-4e78-aa07-17686d7a9488 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,019 - INFO - supporting data file UUID: 7369a736-b751-4ace-a057-7f6a07194ffa.
+2024-12-04 10:06:34,019 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVTZ.7369a736-b751-4ace-a057-7f6a07194ffa.chk.
+2024-12-04 10:06:34,019 - INFO - assuming h_f_cc-pVTZ.7369a736-b751-4ace-a057-7f6a07194ffa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:34,019 - INFO - parsing ../problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-04 10:06:34,019 - INFO - problem_instance UUID: c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7
+2024-12-04 10:06:34,019 - INFO - problem_instance short name: Sc_1
+2024-12-04 10:06:34,019 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,019 - INFO - task UUID: ca6f7678-0952-4fe4-83fe-c4455a682132...
+2024-12-04 10:06:34,020 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,020 - INFO - number of orbitals:  54
+2024-12-04 10:06:34,020 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,020 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,020 - INFO - moving on ...
+2024-12-04 10:06:34,020 - INFO - task UUID: 10119019-eea2-45c9-a748-e206780c4235...
+2024-12-04 10:06:34,021 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,022 - INFO - number of orbitals:  135
+2024-12-04 10:06:34,022 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,022 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,022 - INFO - moving on ...
+2024-12-04 10:06:34,022 - INFO - task UUID: 78d5e5ba-0b2c-4cfe-92c5-f1c749150015...
+2024-12-04 10:06:34,023 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,023 - INFO - number of orbitals:  88
+2024-12-04 10:06:34,023 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,023 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,023 - INFO - moving on ...
+2024-12-04 10:06:34,023 - INFO - parsing ../problem_instances/problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json
+2024-12-04 10:06:34,023 - INFO - problem_instance UUID: d712afaf-6ec4-42d9-b5fd-1edee3ec1046
+2024-12-04 10:06:34,023 - INFO - problem_instance short name: O_1
+2024-12-04 10:06:34,023 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,023 - INFO - task UUID: 752966e5-7de7-4506-82ae-6b22cd54b1c1...
+2024-12-04 10:06:34,024 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,024 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,024 - INFO - number of supporting files: 2
+2024-12-04 10:06:34,024 - INFO - supporting data file UUID: 0767fb16-25bd-4f1c-b134-6b536191b36e.
+2024-12-04 10:06:34,024 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz.
+2024-12-04 10:06:34,024 - INFO - assuming fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz is an FCIDUMP file.
+2024-12-04 10:06:34,034 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,035 - INFO - instance_data_object_uuid 0767fb16-25bd-4f1c-b134-6b536191b36e is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,035 - INFO - supporting data file UUID: db942588-339b-4fb6-a293-f853ebb812d7.
+2024-12-04 10:06:34,035 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk.
+2024-12-04 10:06:34,035 - INFO - assuming O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:34,035 - INFO - task UUID: 64122cc6-e1bb-4c11-8d00-2189d27194f1...
+2024-12-04 10:06:34,036 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,036 - INFO - number of orbitals:  79
+2024-12-04 10:06:34,036 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,036 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,036 - INFO - moving on ...
+2024-12-04 10:06:34,036 - INFO - task UUID: f9bdbb3b-91b6-43f3-93ca-bef1e10d3835...
+2024-12-04 10:06:34,037 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,037 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,037 - INFO - number of supporting files: 2
+2024-12-04 10:06:34,037 - INFO - supporting data file UUID: ee1c9912-bca9-42fa-a90d-421e9a26c785.
+2024-12-04 10:06:34,037 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.gz.
+2024-12-04 10:06:34,037 - INFO - assuming fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.gz is an FCIDUMP file.
+2024-12-04 10:06:34,047 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,048 - INFO - instance_data_object_uuid ee1c9912-bca9-42fa-a90d-421e9a26c785 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,048 - INFO - supporting data file UUID: b295de3f-c1ac-42ed-baf4-97cc52e0dba2.
+2024-12-04 10:06:34,048 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vtz.b295de3f-c1ac-42ed-baf4-97cc52e0dba2.chk.
+2024-12-04 10:06:34,048 - INFO - assuming O1_vtz.b295de3f-c1ac-42ed-baf4-97cc52e0dba2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:34,048 - INFO - parsing ../problem_instances/problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json
+2024-12-04 10:06:34,048 - INFO - problem_instance UUID: cc7044d7-28e0-4fe2-bd6b-c9c758da4776
+2024-12-04 10:06:34,048 - INFO - problem_instance short name: h2_o2_0
+2024-12-04 10:06:34,048 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,048 - INFO - task UUID: 85743547-31ba-48ff-b854-220e4b9b620f...
+2024-12-04 10:06:34,049 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,049 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,049 - INFO - number of supporting files: 2
+2024-12-04 10:06:34,049 - INFO - supporting data file UUID: 459b2739-8810-4cd9-82c4-4285c36a0193.
+2024-12-04 10:06:34,049 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz.
+2024-12-04 10:06:34,049 - INFO - assuming fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz is an FCIDUMP file.
+2024-12-04 10:06:34,059 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,060 - INFO - instance_data_object_uuid 459b2739-8810-4cd9-82c4-4285c36a0193 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,060 - INFO - supporting data file UUID: ba9db214-256b-4302-9fc3-53c07a2a38f7.
+2024-12-04 10:06:34,060 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk.
+2024-12-04 10:06:34,060 - INFO - assuming h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:34,060 - INFO - task UUID: ae328238-7f54-43e2-bf9a-01c60563e578...
+2024-12-04 10:06:34,061 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,061 - INFO - number of orbitals:  88
+2024-12-04 10:06:34,061 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,061 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,061 - INFO - moving on ...
+2024-12-04 10:06:34,061 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
+2024-12-04 10:06:34,061 - INFO - problem_instance UUID: bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8
+2024-12-04 10:06:34,061 - INFO - problem_instance short name: planted_solution_0010
+2024-12-04 10:06:34,061 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,062 - INFO - task UUID: 7cc1ed5c-0dcb-4315-9e51-2ae94b5cdd02...
+2024-12-04 10:06:34,063 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,063 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,063 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,063 - INFO - supporting data file UUID: eea867d0-285e-462d-94ab-15579c782be7.
+2024-12-04 10:06:34,063 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz.
+2024-12-04 10:06:34,063 - INFO - assuming fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz is an FCIDUMP file.
+2024-12-04 10:06:34,073 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,073 - INFO - instance_data_object_uuid eea867d0-285e-462d-94ab-15579c782be7 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,073 - INFO - parsing ../problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json
+2024-12-04 10:06:34,073 - INFO - problem_instance UUID: a0a07bfe-aac2-4d61-9425-009953899b3b
+2024-12-04 10:06:34,073 - INFO - problem_instance short name: si_h2_singlet_0
+2024-12-04 10:06:34,074 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,074 - INFO - task UUID: 240f7830-f4e1-4301-b0af-ab8936851796...
+2024-12-04 10:06:34,075 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,075 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,075 - INFO - number of supporting files: 2
+2024-12-04 10:06:34,075 - INFO - supporting data file UUID: 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.
+2024-12-04 10:06:34,075 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz.
+2024-12-04 10:06:34,075 - INFO - assuming fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz is an FCIDUMP file.
+2024-12-04 10:06:34,085 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,085 - INFO - instance_data_object_uuid 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,085 - INFO - supporting data file UUID: d08c3329-01e1-46ce-b57b-25dfe315271e.
+2024-12-04 10:06:34,085 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk.
+2024-12-04 10:06:34,086 - INFO - assuming si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:34,086 - INFO - task UUID: 50de76ad-110a-4c09-836a-64cc60c87f9a...
+2024-12-04 10:06:34,087 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,087 - INFO - number of orbitals:  119
+2024-12-04 10:06:34,087 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,087 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,087 - INFO - moving on ...
+2024-12-04 10:06:34,087 - INFO - task UUID: 5e1dcd34-1373-4f34-b9df-d738a8cf4db6...
+2024-12-04 10:06:34,088 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,088 - INFO - number of orbitals:  62
+2024-12-04 10:06:34,088 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,088 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,088 - INFO - moving on ...
+2024-12-04 10:06:34,088 - INFO - parsing ../problem_instances/problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json
+2024-12-04 10:06:34,088 - INFO - problem_instance UUID: 208f2e50-2b56-4e72-815a-cba5cec1264c
+2024-12-04 10:06:34,088 - INFO - problem_instance short name: h2_s_0
+2024-12-04 10:06:34,088 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,088 - INFO - task UUID: f2f09d9f-8328-4d4a-ba91-089f9e56bf0d...
+2024-12-04 10:06:34,089 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,090 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,090 - INFO - number of supporting files: 2
+2024-12-04 10:06:34,090 - INFO - supporting data file UUID: 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.
+2024-12-04 10:06:34,090 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz.
+2024-12-04 10:06:34,090 - INFO - assuming fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz is an FCIDUMP file.
+2024-12-04 10:06:34,100 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,100 - INFO - instance_data_object_uuid 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,100 - INFO - supporting data file UUID: b28fc567-776a-49e9-b537-f885125f2e41.
+2024-12-04 10:06:34,100 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk.
+2024-12-04 10:06:34,101 - INFO - assuming h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:34,101 - INFO - task UUID: 3d5186f9-82b3-4de0-9bc1-242d7bdb678a...
+2024-12-04 10:06:34,102 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,102 - INFO - number of orbitals:  119
+2024-12-04 10:06:34,102 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,102 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,102 - INFO - moving on ...
+2024-12-04 10:06:34,102 - INFO - task UUID: ec0baf59-05f5-49df-b5e5-8f887d822a10...
+2024-12-04 10:06:34,103 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,103 - INFO - number of orbitals:  62
+2024-12-04 10:06:34,104 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,104 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,104 - INFO - moving on ...
+2024-12-04 10:06:34,104 - INFO - parsing ../problem_instances/problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json
+2024-12-04 10:06:34,104 - INFO - problem_instance UUID: 3301a356-21a9-472b-8021-f02f4d2c9eec
+2024-12-04 10:06:34,104 - INFO - problem_instance short name: li2_0
+2024-12-04 10:06:34,104 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,104 - INFO - task UUID: e7d3b8bd-ff6c-44f6-8a9e-b9b75396cee0...
+2024-12-04 10:06:34,105 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,105 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,105 - INFO - number of supporting files: 2
+2024-12-04 10:06:34,105 - INFO - supporting data file UUID: 243670ee-2d2e-4d90-abc1-16938a04a80b.
+2024-12-04 10:06:34,105 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz.
+2024-12-04 10:06:34,105 - INFO - assuming fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz is an FCIDUMP file.
+2024-12-04 10:06:34,116 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,116 - INFO - instance_data_object_uuid 243670ee-2d2e-4d90-abc1-16938a04a80b is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,116 - INFO - supporting data file UUID: 948cb44e-e229-4be7-ba48-8ee73e042a6a.
+2024-12-04 10:06:34,116 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk.
+2024-12-04 10:06:34,116 - INFO - assuming li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:34,116 - INFO - task UUID: aaa24a30-ade6-44a6-b6aa-51bf54c31eef...
+2024-12-04 10:06:34,118 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,118 - INFO - number of orbitals:  110
+2024-12-04 10:06:34,118 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,118 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,118 - INFO - moving on ...
+2024-12-04 10:06:34,118 - INFO - task UUID: 410cd417-988a-4f7f-99ad-93dda7eacdcb...
+2024-12-04 10:06:34,119 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,119 - INFO - number of orbitals:  60
+2024-12-04 10:06:34,119 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,120 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,120 - INFO - moving on ...
+2024-12-04 10:06:34,120 - INFO - parsing ../problem_instances/problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
+2024-12-04 10:06:34,120 - INFO - problem_instance UUID: 7213642b-5f16-48be-d5e5-2bc42ebb8526
+2024-12-04 10:06:34,120 - INFO - problem_instance short name: ru_mono
+2024-12-04 10:06:34,120 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,120 - INFO - task UUID: 5509795a-90ce-45d6-b03d-db956a5da5b2...
+2024-12-04 10:06:34,120 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,120 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,120 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,121 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,122 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,122 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,122 - INFO - supporting data file UUID: cb60079d-5a30-4e3a-89d5-dbe95822df5e.
+2024-12-04 10:06:34,122 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz.
+2024-12-04 10:06:34,122 - INFO - assuming fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz is an FCIDUMP file.
+2024-12-04 10:06:34,133 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,133 - INFO - instance_data_object_uuid cb60079d-5a30-4e3a-89d5-dbe95822df5e is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,133 - INFO - task UUID: bc3520b5-bf25-4a43-892c-8d7e9a690fe2...
+2024-12-04 10:06:34,133 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,133 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,133 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,135 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,135 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,135 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,135 - INFO - supporting data file UUID: 4811297e-a8df-4150-9d4d-376fd0c6e9cd.
+2024-12-04 10:06:34,135 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz.
+2024-12-04 10:06:34,135 - INFO - assuming fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz is an FCIDUMP file.
+2024-12-04 10:06:34,146 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,146 - INFO - instance_data_object_uuid 4811297e-a8df-4150-9d4d-376fd0c6e9cd is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,146 - INFO - task UUID: d937e005-3688-4138-9465-426798087395...
+2024-12-04 10:06:34,146 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,146 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,146 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,147 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,148 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,148 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,148 - INFO - supporting data file UUID: 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.
+2024-12-04 10:06:34,148 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz.
+2024-12-04 10:06:34,148 - INFO - assuming fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz is an FCIDUMP file.
+2024-12-04 10:06:34,159 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,159 - INFO - instance_data_object_uuid 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,159 - INFO - task UUID: ace55695-1ca9-4153-8fd4-55ed6658cf8c...
+2024-12-04 10:06:34,159 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,160 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,160 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,161 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,162 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,162 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,162 - INFO - supporting data file UUID: a2417602-4e97-4395-b3f0-1e29262c8053.
+2024-12-04 10:06:34,162 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz.
+2024-12-04 10:06:34,162 - INFO - assuming fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz is an FCIDUMP file.
+2024-12-04 10:06:34,172 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,173 - INFO - instance_data_object_uuid a2417602-4e97-4395-b3f0-1e29262c8053 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,173 - INFO - task UUID: dab492c3-27fe-4ac3-8c98-de2563caf66c...
+2024-12-04 10:06:34,173 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,173 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,173 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,174 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,175 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,175 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,175 - INFO - supporting data file UUID: 51f7d629-9a0e-4688-8562-59a5f0c0a404.
+2024-12-04 10:06:34,175 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz.
+2024-12-04 10:06:34,175 - INFO - assuming fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz is an FCIDUMP file.
+2024-12-04 10:06:34,186 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,186 - INFO - instance_data_object_uuid 51f7d629-9a0e-4688-8562-59a5f0c0a404 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,186 - INFO - task UUID: a475af8e-cb0b-4533-906d-a6b8eda313e7...
+2024-12-04 10:06:34,186 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,186 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,186 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,188 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,188 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,188 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,188 - INFO - supporting data file UUID: 7be1766a-b3f7-4779-9a69-f4358645831b.
+2024-12-04 10:06:34,188 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz.
+2024-12-04 10:06:34,189 - INFO - assuming fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz is an FCIDUMP file.
+2024-12-04 10:06:34,199 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,200 - INFO - instance_data_object_uuid 7be1766a-b3f7-4779-9a69-f4358645831b is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,200 - INFO - parsing ../problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json
+2024-12-04 10:06:34,200 - INFO - problem_instance UUID: 0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57
+2024-12-04 10:06:34,200 - INFO - problem_instance short name: p_h3_0
+2024-12-04 10:06:34,200 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,200 - INFO - task UUID: af399f2b-a4f8-4fec-aca2-7c126ed989a5...
+2024-12-04 10:06:34,201 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,201 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,202 - INFO - number of supporting files: 2
+2024-12-04 10:06:34,202 - INFO - supporting data file UUID: 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.
+2024-12-04 10:06:34,202 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz.
+2024-12-04 10:06:34,202 - INFO - assuming fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz is an FCIDUMP file.
+2024-12-04 10:06:34,211 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,212 - INFO - instance_data_object_uuid 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,212 - INFO - supporting data file UUID: e7dafb07-2975-4414-9924-2f8037778aee.
+2024-12-04 10:06:34,212 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk.
+2024-12-04 10:06:34,212 - INFO - assuming p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:34,212 - INFO - task UUID: 819ff18a-5aad-46df-83ef-bd209e44936b...
+2024-12-04 10:06:34,213 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,213 - INFO - number of orbitals:  76
+2024-12-04 10:06:34,213 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,213 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,213 - INFO - moving on ...
+2024-12-04 10:06:34,213 - INFO - parsing ../problem_instances/problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json
+2024-12-04 10:06:34,213 - INFO - problem_instance UUID: a14a1e28-71c5-4e23-bf6e-dd9662a6df58
+2024-12-04 10:06:34,213 - INFO - problem_instance short name: V_0
+2024-12-04 10:06:34,213 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,214 - INFO - task UUID: 0f0c8766-4bf5-4c1e-991a-9dafe9bc8f27...
+2024-12-04 10:06:34,214 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,215 - INFO - number of orbitals:  54
+2024-12-04 10:06:34,215 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,215 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,215 - INFO - moving on ...
+2024-12-04 10:06:34,215 - INFO - task UUID: 338f4b6e-775c-413b-a508-9132659ebbc3...
+2024-12-04 10:06:34,216 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,216 - INFO - number of orbitals:  88
+2024-12-04 10:06:34,216 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,216 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,216 - INFO - moving on ...
+2024-12-04 10:06:34,216 - INFO - parsing ../problem_instances/problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json
+2024-12-04 10:06:34,216 - INFO - problem_instance UUID: 67f72316-2262-44fb-8c0a-e159e1cd0cf0
+2024-12-04 10:06:34,216 - INFO - problem_instance short name: Sc_0
+2024-12-04 10:06:34,216 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,216 - INFO - task UUID: fb87d637-aaab-4e8f-8898-4ecca8bd0fe0...
+2024-12-04 10:06:34,217 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,217 - INFO - number of orbitals:  54
+2024-12-04 10:06:34,217 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,217 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,217 - INFO - moving on ...
+2024-12-04 10:06:34,218 - INFO - task UUID: 96c6a0d7-8a1e-4189-a934-833b80ade346...
+2024-12-04 10:06:34,218 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,219 - INFO - number of orbitals:  135
+2024-12-04 10:06:34,219 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,219 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,219 - INFO - moving on ...
+2024-12-04 10:06:34,219 - INFO - task UUID: dc1da839-0ccc-434c-bf9c-a3874ffc3b1c...
+2024-12-04 10:06:34,220 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,220 - INFO - number of orbitals:  88
+2024-12-04 10:06:34,220 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,220 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,220 - INFO - moving on ...
+2024-12-04 10:06:34,220 - INFO - parsing ../problem_instances/problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
+2024-12-04 10:06:34,220 - INFO - problem_instance UUID: a8895776-3583-4884-fbc7-d6f9df21a7ac
+2024-12-04 10:06:34,220 - INFO - problem_instance short name: fe_red
+2024-12-04 10:06:34,220 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,220 - INFO - task UUID: 4970c526-817f-4c04-8d7e-797526d5948d...
+2024-12-04 10:06:34,220 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,220 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,221 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,222 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,222 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,222 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,222 - INFO - supporting data file UUID: 79e71b3e-6364-4972-b4b3-07841fa8ba97.
+2024-12-04 10:06:34,222 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.gz.
+2024-12-04 10:06:34,222 - INFO - assuming fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.gz is an FCIDUMP file.
+2024-12-04 10:06:34,232 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,233 - INFO - instance_data_object_uuid 79e71b3e-6364-4972-b4b3-07841fa8ba97 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,233 - INFO - task UUID: d27fb590-4e90-4d5a-bdb8-37fbf22f528b...
+2024-12-04 10:06:34,233 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,233 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,233 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,234 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,235 - INFO - number of orbitals:  53
+2024-12-04 10:06:34,235 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,235 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,235 - INFO - moving on ...
+2024-12-04 10:06:34,235 - INFO - task UUID: a7cd2501-2f67-4fcd-b428-f6620f3596fe...
+2024-12-04 10:06:34,235 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,235 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,235 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,236 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,237 - INFO - number of orbitals:  58
+2024-12-04 10:06:34,237 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,237 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,237 - INFO - moving on ...
+2024-12-04 10:06:34,237 - INFO - task UUID: d3bcc63c-57ad-4346-8290-e36447186440...
+2024-12-04 10:06:34,237 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,237 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,237 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,238 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,239 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,239 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,239 - INFO - supporting data file UUID: 379a0693-4ac3-4ff0-be33-7be3f6cad84f.
+2024-12-04 10:06:34,239 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.gz.
+2024-12-04 10:06:34,239 - INFO - assuming fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.gz is an FCIDUMP file.
+2024-12-04 10:06:34,250 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,250 - INFO - instance_data_object_uuid 379a0693-4ac3-4ff0-be33-7be3f6cad84f is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,250 - INFO - task UUID: 41907f9f-923d-49e3-80a9-519962110ae7...
+2024-12-04 10:06:34,250 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,250 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,250 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,251 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,252 - INFO - number of orbitals:  54
+2024-12-04 10:06:34,252 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,252 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,252 - INFO - moving on ...
+2024-12-04 10:06:34,252 - INFO - task UUID: ad9ceeaf-d7be-46b7-95a9-15bfd33f5022...
+2024-12-04 10:06:34,252 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,252 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,252 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,253 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,254 - INFO - number of orbitals:  55
+2024-12-04 10:06:34,254 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,254 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,254 - INFO - moving on ...
+2024-12-04 10:06:34,254 - INFO - task UUID: adecdd92-73c7-416d-90da-b7a3da7ed50b...
+2024-12-04 10:06:34,254 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,254 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,254 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,255 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,256 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,256 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,256 - INFO - supporting data file UUID: e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.
+2024-12-04 10:06:34,256 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.gz.
+2024-12-04 10:06:34,256 - INFO - assuming fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.gz is an FCIDUMP file.
+2024-12-04 10:06:34,266 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,266 - INFO - instance_data_object_uuid e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,267 - INFO - task UUID: 03c70feb-49b8-4113-831a-05e3ae55c66b...
+2024-12-04 10:06:34,267 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,267 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,267 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,268 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,269 - INFO - number of orbitals:  54
+2024-12-04 10:06:34,269 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,269 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,269 - INFO - moving on ...
+2024-12-04 10:06:34,269 - INFO - task UUID: 0e936335-6370-4587-92f0-02eafaf650ed...
+2024-12-04 10:06:34,269 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,269 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,269 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,270 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,270 - INFO - number of orbitals:  55
+2024-12-04 10:06:34,270 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,270 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,271 - INFO - moving on ...
+2024-12-04 10:06:34,271 - INFO - parsing ../problem_instances/problem_instance.ozone.9560107e-f1ad-4480-aa51-ef03edda6e19.json
+2024-12-04 10:06:34,271 - INFO - problem_instance UUID: 9560107e-f1ad-4480-aa51-ef03edda6e19
+2024-12-04 10:06:34,271 - INFO - problem_instance short name: ozone
+2024-12-04 10:06:34,271 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,271 - INFO - task UUID: 881f5275-83eb-470c-80fe-eebb7ced30e9...
+2024-12-04 10:06:34,271 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,271 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,271 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,272 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,273 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,273 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,273 - INFO - supporting data file UUID: b0c72570-cf06-4ecc-ae64-52a65720c849.
+2024-12-04 10:06:34,273 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_cc-pvdz.b0c72570-cf06-4ecc-ae64-52a65720c849.gz.
+2024-12-04 10:06:34,273 - INFO - assuming FCIDUMP_g_ring_b_cc-pvdz.b0c72570-cf06-4ecc-ae64-52a65720c849.gz is an FCIDUMP file.
+2024-12-04 10:06:34,283 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,283 - INFO - instance_data_object_uuid b0c72570-cf06-4ecc-ae64-52a65720c849 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,283 - INFO - task UUID: e0de65ed-e45e-46e0-a57b-c6ad4efbdafe...
+2024-12-04 10:06:34,284 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,284 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,284 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,285 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,285 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,286 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,286 - INFO - supporting data file UUID: 598f7475-c056-4a46-8d20-5159c73e5d02.
+2024-12-04 10:06:34,286 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz.
+2024-12-04 10:06:34,286 - INFO - assuming FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz is an FCIDUMP file.
+2024-12-04 10:06:34,296 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,297 - INFO - instance_data_object_uuid 598f7475-c056-4a46-8d20-5159c73e5d02 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,297 - INFO - task UUID: 6918e02b-1e04-40bf-a800-1c9ed100d261...
+2024-12-04 10:06:34,297 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,297 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,297 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,298 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,299 - INFO - number of orbitals:  90
+2024-12-04 10:06:34,299 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,299 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,299 - INFO - moving on ...
+2024-12-04 10:06:34,299 - INFO - task UUID: a2ad41b8-37bb-44e1-be3e-df1052952e9c...
+2024-12-04 10:06:34,299 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,299 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,299 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,300 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,301 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,301 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,301 - INFO - supporting data file UUID: 1a42101c-3c00-4105-8ed3-9275bf0d18db.
+2024-12-04 10:06:34,301 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_cc-pvdz.1a42101c-3c00-4105-8ed3-9275bf0d18db.gz.
+2024-12-04 10:06:34,301 - INFO - assuming FCIDUMP_g_bent_b_cc-pvdz.1a42101c-3c00-4105-8ed3-9275bf0d18db.gz is an FCIDUMP file.
+2024-12-04 10:06:34,312 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,312 - INFO - instance_data_object_uuid 1a42101c-3c00-4105-8ed3-9275bf0d18db is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,312 - INFO - task UUID: b4968ccd-6711-4173-8f80-f16094b3e0cd...
+2024-12-04 10:06:34,312 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,312 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,312 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,313 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,314 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,314 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,314 - INFO - supporting data file UUID: 93698b08-3188-4961-b551-50ac2c1e62b3.
+2024-12-04 10:06:34,314 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz.
+2024-12-04 10:06:34,314 - INFO - assuming FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz is an FCIDUMP file.
+2024-12-04 10:06:34,324 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,325 - INFO - instance_data_object_uuid 93698b08-3188-4961-b551-50ac2c1e62b3 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,325 - INFO - task UUID: ee2925f1-a302-4c21-b33c-5cb30b10270f...
+2024-12-04 10:06:34,325 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,325 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,325 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,326 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,327 - INFO - number of orbitals:  90
+2024-12-04 10:06:34,327 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,327 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,327 - INFO - moving on ...
+2024-12-04 10:06:34,327 - INFO - parsing ../problem_instances/problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json
+2024-12-04 10:06:34,327 - INFO - problem_instance UUID: bcc86483-2a7e-4271-b6fc-238ef5e682f6
+2024-12-04 10:06:34,327 - INFO - problem_instance short name: VO_0
+2024-12-04 10:06:34,327 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,327 - INFO - task UUID: 63c089b2-1940-4301-89d6-93ecc98c07f1...
+2024-12-04 10:06:34,328 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,328 - INFO - number of orbitals:  76
+2024-12-04 10:06:34,328 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,328 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,328 - INFO - moving on ...
+2024-12-04 10:06:34,329 - INFO - parsing ../problem_instances/problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json
+2024-12-04 10:06:34,329 - INFO - problem_instance UUID: f90280cc-c860-4ff1-a9ec-4841cec989f7
+2024-12-04 10:06:34,329 - INFO - problem_instance short name: c_s_0
+2024-12-04 10:06:34,329 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,329 - INFO - task UUID: 886855d3-f1a7-4004-a736-417360e81d0a...
+2024-12-04 10:06:34,330 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,330 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,330 - INFO - number of supporting files: 2
+2024-12-04 10:06:34,330 - INFO - supporting data file UUID: 1c5f7390-3d26-4730-addd-b0fbd7591169.
+2024-12-04 10:06:34,330 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz.
+2024-12-04 10:06:34,330 - INFO - assuming fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz is an FCIDUMP file.
+2024-12-04 10:06:34,341 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,341 - INFO - instance_data_object_uuid 1c5f7390-3d26-4730-addd-b0fbd7591169 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,341 - INFO - supporting data file UUID: 402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.
+2024-12-04 10:06:34,341 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk.
+2024-12-04 10:06:34,341 - INFO - assuming c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:34,341 - INFO - task UUID: 57830810-1133-4c19-9a19-30183dd86a9f...
+2024-12-04 10:06:34,342 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,342 - INFO - number of orbitals:  64
+2024-12-04 10:06:34,342 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,342 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,343 - INFO - moving on ...
+2024-12-04 10:06:34,343 - INFO - parsing ../problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json
+2024-12-04 10:06:34,343 - INFO - problem_instance UUID: 3987b2dd-25bc-44e2-b516-dbc3f670a9c3
+2024-12-04 10:06:34,343 - INFO - problem_instance short name: c_o2_0
+2024-12-04 10:06:34,343 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,343 - INFO - task UUID: 615c9d78-2b84-4c7b-ab6b-ba05b188f50a...
+2024-12-04 10:06:34,344 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,344 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,344 - INFO - number of supporting files: 2
+2024-12-04 10:06:34,344 - INFO - supporting data file UUID: b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.
+2024-12-04 10:06:34,344 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz.
+2024-12-04 10:06:34,344 - INFO - assuming fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz is an FCIDUMP file.
+2024-12-04 10:06:34,354 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,355 - INFO - instance_data_object_uuid b45cfaee-dd16-4f80-963d-ab0f9cc4dab5 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,355 - INFO - supporting data file UUID: 6220544f-c707-41a9-ad9a-40ff8ecd9806.
+2024-12-04 10:06:34,355 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o2_cc-pVDZ.6220544f-c707-41a9-ad9a-40ff8ecd9806.chk.
+2024-12-04 10:06:34,355 - INFO - assuming c_o2_cc-pVDZ.6220544f-c707-41a9-ad9a-40ff8ecd9806.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:34,355 - INFO - task UUID: a091c1a1-bde2-4a83-bf58-5010f7a8e1d4...
+2024-12-04 10:06:34,356 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,356 - INFO - number of orbitals:  90
+2024-12-04 10:06:34,356 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,356 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,356 - INFO - moving on ...
+2024-12-04 10:06:34,356 - INFO - parsing ../problem_instances/problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json
+2024-12-04 10:06:34,356 - INFO - problem_instance UUID: 162f41da-af43-427c-a8bc-ae9fa97ace95
+2024-12-04 10:06:34,356 - INFO - problem_instance short name: O_0
+2024-12-04 10:06:34,356 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,356 - INFO - task UUID: 402d5237-16a3-4eb8-8bd4-5dcf2cb14c36...
+2024-12-04 10:06:34,357 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,357 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,357 - INFO - number of supporting files: 2
+2024-12-04 10:06:34,358 - INFO - supporting data file UUID: c3e26bde-f8e2-4e34-a833-9176dc6c5d58.
+2024-12-04 10:06:34,358 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz.
+2024-12-04 10:06:34,358 - INFO - assuming fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz is an FCIDUMP file.
+2024-12-04 10:06:34,367 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,368 - INFO - instance_data_object_uuid c3e26bde-f8e2-4e34-a833-9176dc6c5d58 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,368 - INFO - supporting data file UUID: ea4019d6-415e-4efd-8627-d973327ce19e.
+2024-12-04 10:06:34,368 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk.
+2024-12-04 10:06:34,368 - INFO - assuming O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:34,368 - INFO - task UUID: b4e88a1e-f05f-4ff7-bd91-b24a5073c6ca...
+2024-12-04 10:06:34,369 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,369 - INFO - number of orbitals:  79
+2024-12-04 10:06:34,369 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,369 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,369 - INFO - moving on ...
+2024-12-04 10:06:34,369 - INFO - task UUID: 85a3a8d6-f2c7-458c-bbc3-25fd76d9afc0...
+2024-12-04 10:06:34,370 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,370 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,370 - INFO - number of supporting files: 2
+2024-12-04 10:06:34,370 - INFO - supporting data file UUID: 1661aaae-621a-430d-990a-bcbbbe270dfb.
+2024-12-04 10:06:34,371 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.gz.
+2024-12-04 10:06:34,371 - INFO - assuming fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.gz is an FCIDUMP file.
+2024-12-04 10:06:34,380 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,381 - INFO - instance_data_object_uuid 1661aaae-621a-430d-990a-bcbbbe270dfb is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,381 - INFO - supporting data file UUID: dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.
+2024-12-04 10:06:34,381 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vtz.dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.chk.
+2024-12-04 10:06:34,381 - INFO - assuming O0_vtz.dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:34,381 - INFO - parsing ../problem_instances/problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json
+2024-12-04 10:06:34,381 - INFO - problem_instance UUID: e0f6ed02-6502-454b-bf2c-e7994e0510f4
+2024-12-04 10:06:34,381 - INFO - problem_instance short name: c_h4_0
+2024-12-04 10:06:34,381 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,381 - INFO - task UUID: 443371ce-c80d-450d-b281-ac1c4d5ecc4d...
+2024-12-04 10:06:34,382 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,382 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,382 - INFO - number of supporting files: 2
+2024-12-04 10:06:34,382 - INFO - supporting data file UUID: a7321b5d-4730-4ace-9ff8-734ec07f3fef.
+2024-12-04 10:06:34,382 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz.
+2024-12-04 10:06:34,382 - INFO - assuming fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz is an FCIDUMP file.
+2024-12-04 10:06:34,393 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,394 - INFO - instance_data_object_uuid a7321b5d-4730-4ace-9ff8-734ec07f3fef is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,394 - INFO - supporting data file UUID: 02b1e2b3-66f7-4004-9f27-94d407ab51e1.
+2024-12-04 10:06:34,394 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk.
+2024-12-04 10:06:34,394 - INFO - assuming c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:34,394 - INFO - task UUID: f936469c-1d1e-4295-a006-84a778c1714c...
+2024-12-04 10:06:34,395 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,395 - INFO - number of orbitals:  86
+2024-12-04 10:06:34,395 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,395 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,395 - INFO - moving on ...
+2024-12-04 10:06:34,395 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
+2024-12-04 10:06:34,395 - INFO - problem_instance UUID: 766ba2da-e72a-4e03-a739-f97269026fc4
+2024-12-04 10:06:34,395 - INFO - problem_instance short name: planted_solution_0011
+2024-12-04 10:06:34,396 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,396 - INFO - task UUID: 0021e256-8e13-42db-839d-e9155e8af82c...
+2024-12-04 10:06:34,397 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,397 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,397 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,397 - INFO - supporting data file UUID: befcf6f0-cfcb-49b7-b661-de48ad8a44c8.
+2024-12-04 10:06:34,397 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz.
+2024-12-04 10:06:34,397 - INFO - assuming fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz is an FCIDUMP file.
+2024-12-04 10:06:34,408 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,408 - INFO - instance_data_object_uuid befcf6f0-cfcb-49b7-b661-de48ad8a44c8 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,408 - INFO - parsing ../problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json
+2024-12-04 10:06:34,408 - INFO - problem_instance UUID: b1c5ac4e-9b94-4e89-9557-da2026933172
+2024-12-04 10:06:34,408 - INFO - problem_instance short name: c2_h6_0
+2024-12-04 10:06:34,408 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,408 - INFO - task UUID: 15a25e30-cba9-4f63-80a6-ef95a8c79d41...
+2024-12-04 10:06:34,409 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,410 - INFO - number of orbitals:  58
+2024-12-04 10:06:34,410 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,410 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,410 - INFO - moving on ...
+2024-12-04 10:06:34,410 - INFO - parsing ../problem_instances/problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json
+2024-12-04 10:06:34,410 - INFO - problem_instance UUID: 9bd9cde6-6daa-441a-984e-ae1c1c051e91
+2024-12-04 10:06:34,410 - INFO - problem_instance short name: n2_0
+2024-12-04 10:06:34,410 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,410 - INFO - task UUID: b9c35349-927d-47d5-8e0c-e054bbf4e4e0...
+2024-12-04 10:06:34,411 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,411 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,411 - INFO - number of supporting files: 2
+2024-12-04 10:06:34,411 - INFO - supporting data file UUID: 60c52c22-d27a-4544-8b9c-6022507611f9.
+2024-12-04 10:06:34,411 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz.
+2024-12-04 10:06:34,411 - INFO - assuming fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz is an FCIDUMP file.
+2024-12-04 10:06:34,422 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,422 - INFO - instance_data_object_uuid 60c52c22-d27a-4544-8b9c-6022507611f9 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,422 - INFO - supporting data file UUID: a107e4ce-0b43-437a-8c59-c2c249d1798d.
+2024-12-04 10:06:34,422 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk.
+2024-12-04 10:06:34,422 - INFO - assuming n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:34,423 - INFO - task UUID: 9eed79e4-b195-4474-b280-fe9166a7a241...
+2024-12-04 10:06:34,424 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,424 - INFO - number of orbitals:  110
+2024-12-04 10:06:34,424 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,424 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,424 - INFO - moving on ...
+2024-12-04 10:06:34,424 - INFO - task UUID: 666185aa-b65d-4f73-8846-ae9693388d9d...
+2024-12-04 10:06:34,425 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,425 - INFO - number of orbitals:  60
+2024-12-04 10:06:34,425 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,425 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,425 - INFO - moving on ...
+2024-12-04 10:06:34,425 - INFO - parsing ../problem_instances/problem_instance.ru_macho.b78a10f2-ce8a-43c0-69ec-4cf666d8e85c.json
+2024-12-04 10:06:34,426 - INFO - problem_instance UUID: b78a10f2-ce8a-43c0-69ec-4cf666d8e85c
+2024-12-04 10:06:34,426 - INFO - problem_instance short name: ru_macho
+2024-12-04 10:06:34,426 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,426 - INFO - task UUID: 4357d5bb-ed2b-466a-947b-e868afb81d3d...
+2024-12-04 10:06:34,426 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,426 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,426 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,427 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,428 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,428 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,428 - INFO - supporting data file UUID: 1dc29784-ab7f-45a1-9821-31fea4363d74.
+2024-12-04 10:06:34,428 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz.
+2024-12-04 10:06:34,428 - INFO - assuming fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz is an FCIDUMP file.
+2024-12-04 10:06:34,438 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,438 - INFO - instance_data_object_uuid 1dc29784-ab7f-45a1-9821-31fea4363d74 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,438 - INFO - task UUID: b164af91-a758-445c-8e78-610ffd2ad795...
+2024-12-04 10:06:34,438 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,439 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,439 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,440 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,440 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,440 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,440 - INFO - supporting data file UUID: 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.
+2024-12-04 10:06:34,440 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz.
+2024-12-04 10:06:34,441 - INFO - assuming fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz is an FCIDUMP file.
+2024-12-04 10:06:34,450 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,450 - INFO - instance_data_object_uuid 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,450 - INFO - task UUID: 28bd4997-c04c-4914-9984-0101713041fe...
+2024-12-04 10:06:34,451 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,451 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,451 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,452 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,452 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,452 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,452 - INFO - supporting data file UUID: 587f69a8-4295-4d6d-811e-0eacfbc5f6dd.
+2024-12-04 10:06:34,453 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz.
+2024-12-04 10:06:34,453 - INFO - assuming fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz is an FCIDUMP file.
+2024-12-04 10:06:34,463 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,463 - INFO - instance_data_object_uuid 587f69a8-4295-4d6d-811e-0eacfbc5f6dd is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,463 - INFO - task UUID: dcf2b441-b297-4a89-ae18-5778ec2d674d...
+2024-12-04 10:06:34,463 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,463 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,463 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,464 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,465 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,465 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,465 - INFO - supporting data file UUID: 46aea10c-d57f-4133-9837-3c57d474d9a2.
+2024-12-04 10:06:34,465 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz.
+2024-12-04 10:06:34,465 - INFO - assuming fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz is an FCIDUMP file.
+2024-12-04 10:06:34,475 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,476 - INFO - instance_data_object_uuid 46aea10c-d57f-4133-9837-3c57d474d9a2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,476 - INFO - task UUID: 6346b7fe-a4a5-4b10-a79b-706d4339923e...
+2024-12-04 10:06:34,476 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,476 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,476 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,477 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,478 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,478 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,478 - INFO - supporting data file UUID: 496aaf89-2cdf-43cf-8b25-246e915cc8b5.
+2024-12-04 10:06:34,478 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz.
+2024-12-04 10:06:34,478 - INFO - assuming fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz is an FCIDUMP file.
+2024-12-04 10:06:34,488 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,488 - INFO - instance_data_object_uuid 496aaf89-2cdf-43cf-8b25-246e915cc8b5 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,488 - INFO - task UUID: 68db6781-dd54-43c4-b667-7b754c4d5cdb...
+2024-12-04 10:06:34,488 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,488 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,488 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,490 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,490 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,490 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,490 - INFO - supporting data file UUID: 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.
+2024-12-04 10:06:34,490 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz.
+2024-12-04 10:06:34,490 - INFO - assuming fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz is an FCIDUMP file.
+2024-12-04 10:06:34,501 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,501 - INFO - instance_data_object_uuid 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,501 - INFO - task UUID: d3ecd428-ee03-4d8b-aa14-af4d935781ed...
+2024-12-04 10:06:34,501 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,501 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,501 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,502 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,503 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,503 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,503 - INFO - supporting data file UUID: e5e63f77-dbaa-431c-a53f-93c0f4c0758d.
+2024-12-04 10:06:34,503 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.4_ts_ru_macho_co2_noncan_0.2_new.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.gz.
+2024-12-04 10:06:34,503 - INFO - assuming fcidump.4_ts_ru_macho_co2_noncan_0.2_new.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.gz is an FCIDUMP file.
+2024-12-04 10:06:34,513 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,514 - INFO - instance_data_object_uuid e5e63f77-dbaa-431c-a53f-93c0f4c0758d is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,514 - INFO - task UUID: 89253c8f-0f01-4046-a138-1bada22f0a6a...
+2024-12-04 10:06:34,514 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,514 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,514 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,515 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,516 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,516 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,516 - INFO - supporting data file UUID: d7bea809-6e34-49f8-8daf-8d728dd18268.
+2024-12-04 10:06:34,516 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz.
+2024-12-04 10:06:34,516 - INFO - assuming fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz is an FCIDUMP file.
+2024-12-04 10:06:34,527 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,527 - INFO - instance_data_object_uuid d7bea809-6e34-49f8-8daf-8d728dd18268 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,527 - INFO - task UUID: 842d2152-2f91-4dce-b088-7ed26afb2381...
+2024-12-04 10:06:34,527 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,527 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,527 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,529 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,529 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,529 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,529 - INFO - supporting data file UUID: 73ae455f-a729-4fac-a626-5654b03c1ef5.
+2024-12-04 10:06:34,529 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.6_ts_ru_macho_melact_noncan_0.2_new.73ae455f-a729-4fac-a626-5654b03c1ef5.gz.
+2024-12-04 10:06:34,529 - INFO - assuming fcidump.6_ts_ru_macho_melact_noncan_0.2_new.73ae455f-a729-4fac-a626-5654b03c1ef5.gz is an FCIDUMP file.
+2024-12-04 10:06:34,540 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,540 - INFO - instance_data_object_uuid 73ae455f-a729-4fac-a626-5654b03c1ef5 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,540 - INFO - parsing ../problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json
+2024-12-04 10:06:34,540 - INFO - problem_instance UUID: e2212cdf-adef-454a-b218-05041d723c55
+2024-12-04 10:06:34,540 - INFO - problem_instance short name: MnO_0
+2024-12-04 10:06:34,540 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,540 - INFO - task UUID: f0ee8150-86e2-4f9e-ae35-95af38f3c69e...
+2024-12-04 10:06:34,542 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,542 - INFO - number of orbitals:  76
+2024-12-04 10:06:34,542 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,542 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,542 - INFO - moving on ...
+2024-12-04 10:06:34,542 - INFO - parsing ../problem_instances/problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json
+2024-12-04 10:06:34,542 - INFO - problem_instance UUID: 0b91f99e-8de5-415d-a78e-f80e45d621ca
+2024-12-04 10:06:34,542 - INFO - problem_instance short name: TiO_0
+2024-12-04 10:06:34,542 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,542 - INFO - task UUID: 84aa9e2d-18e6-4689-9274-28e89ef44080...
+2024-12-04 10:06:34,543 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,543 - INFO - number of orbitals:  76
+2024-12-04 10:06:34,543 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,544 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,544 - INFO - moving on ...
+2024-12-04 10:06:34,544 - INFO - parsing ../problem_instances/problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json
+2024-12-04 10:06:34,544 - INFO - problem_instance UUID: 0ca102a7-dad4-4d42-8c73-9acfa45378d7
+2024-12-04 10:06:34,544 - INFO - problem_instance short name: c2_h2_0
+2024-12-04 10:06:34,544 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,544 - INFO - task UUID: 2761e36e-f001-42af-8086-f507b5643ec8...
+2024-12-04 10:06:34,545 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,545 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,545 - INFO - number of supporting files: 2
+2024-12-04 10:06:34,545 - INFO - supporting data file UUID: 5b507b3d-b6fc-4e13-9586-06113819d99f.
+2024-12-04 10:06:34,545 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz.
+2024-12-04 10:06:34,545 - INFO - assuming fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz is an FCIDUMP file.
+2024-12-04 10:06:34,555 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,556 - INFO - instance_data_object_uuid 5b507b3d-b6fc-4e13-9586-06113819d99f is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,556 - INFO - supporting data file UUID: 7d37092e-ec2a-4cc0-b18a-211e358f2a3d.
+2024-12-04 10:06:34,556 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk.
+2024-12-04 10:06:34,556 - INFO - assuming c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:34,556 - INFO - task UUID: b1352b0c-aa96-4f58-a0e2-356d3c43c8a1...
+2024-12-04 10:06:34,557 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,557 - INFO - number of orbitals:  88
+2024-12-04 10:06:34,557 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,557 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,557 - INFO - moving on ...
+2024-12-04 10:06:34,557 - INFO - parsing ../problem_instances/problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json
+2024-12-04 10:06:34,558 - INFO - problem_instance UUID: 02a8c4e9-9d15-4742-b4cc-7f47f69da0e5
+2024-12-04 10:06:34,558 - INFO - problem_instance short name: Cr_1
+2024-12-04 10:06:34,558 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,558 - INFO - task UUID: b24b71b9-971a-4aca-9fc0-7198d16ca9ed...
+2024-12-04 10:06:34,559 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,559 - INFO - number of orbitals:  54
+2024-12-04 10:06:34,559 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,559 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,559 - INFO - moving on ...
+2024-12-04 10:06:34,559 - INFO - task UUID: e604a906-55fa-4b3f-bf17-c24a30312b84...
+2024-12-04 10:06:34,560 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,560 - INFO - number of orbitals:  135
+2024-12-04 10:06:34,560 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,560 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,560 - INFO - moving on ...
+2024-12-04 10:06:34,560 - INFO - task UUID: f4b120e9-acd0-4c7c-89e2-cc082f52f5cf...
+2024-12-04 10:06:34,561 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,561 - INFO - number of orbitals:  88
+2024-12-04 10:06:34,561 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,562 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,562 - INFO - moving on ...
+2024-12-04 10:06:34,562 - INFO - parsing ../problem_instances/problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json
+2024-12-04 10:06:34,562 - INFO - problem_instance UUID: 68f1a091-8652-4095-ba31-56f0e02e27d3
+2024-12-04 10:06:34,562 - INFO - problem_instance short name: si_o_0
+2024-12-04 10:06:34,562 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,562 - INFO - task UUID: 88a6b9fd-e159-4059-9ee5-ba718fd624dc...
+2024-12-04 10:06:34,563 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,563 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,563 - INFO - number of supporting files: 2
+2024-12-04 10:06:34,563 - INFO - supporting data file UUID: ab244b36-ab52-4cce-b50a-2b04d8c548e7.
+2024-12-04 10:06:34,563 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz.
+2024-12-04 10:06:34,563 - INFO - assuming fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz is an FCIDUMP file.
+2024-12-04 10:06:34,574 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,574 - INFO - instance_data_object_uuid ab244b36-ab52-4cce-b50a-2b04d8c548e7 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,574 - INFO - supporting data file UUID: c2098b79-b369-4b4b-be59-d4e3953debbd.
+2024-12-04 10:06:34,574 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk.
+2024-12-04 10:06:34,574 - INFO - assuming si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:34,574 - INFO - task UUID: cca08104-f5f6-407f-9c62-faadc8f29bec...
+2024-12-04 10:06:34,576 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,576 - INFO - number of orbitals:  114
+2024-12-04 10:06:34,576 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,576 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,576 - INFO - moving on ...
+2024-12-04 10:06:34,576 - INFO - task UUID: 8aa559b0-3aae-4850-a2d7-14e037ce26c0...
+2024-12-04 10:06:34,577 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,577 - INFO - number of orbitals:  64
+2024-12-04 10:06:34,577 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,577 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,577 - INFO - moving on ...
+2024-12-04 10:06:34,577 - INFO - parsing ../problem_instances/problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json
+2024-12-04 10:06:34,577 - INFO - problem_instance UUID: bc202949-d76c-4962-b937-5c12b298b8b4
+2024-12-04 10:06:34,577 - INFO - problem_instance short name: Mn_0
+2024-12-04 10:06:34,577 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,577 - INFO - task UUID: 289f5dfe-e6d5-48a3-a6ae-25088321d3c6...
+2024-12-04 10:06:34,578 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,579 - INFO - number of orbitals:  54
+2024-12-04 10:06:34,579 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,579 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,579 - INFO - moving on ...
+2024-12-04 10:06:34,579 - INFO - task UUID: 24f12fad-130e-44fc-8b07-bc26c5a3d878...
+2024-12-04 10:06:34,580 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,580 - INFO - number of orbitals:  88
+2024-12-04 10:06:34,580 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,580 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,580 - INFO - moving on ...
+2024-12-04 10:06:34,580 - INFO - parsing ../problem_instances/problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json
+2024-12-04 10:06:34,580 - INFO - problem_instance UUID: 33c9a058-7a67-454c-856c-2519ba55b44d
+2024-12-04 10:06:34,580 - INFO - problem_instance short name: Fe_1
+2024-12-04 10:06:34,580 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,580 - INFO - task UUID: a7e26b10-bd6b-457c-978e-9050f6529007...
+2024-12-04 10:06:34,581 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,581 - INFO - number of orbitals:  54
+2024-12-04 10:06:34,581 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,582 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,582 - INFO - moving on ...
+2024-12-04 10:06:34,582 - INFO - task UUID: 6ab8d16c-b8f3-4780-b278-dad81646ca8c...
+2024-12-04 10:06:34,582 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,583 - INFO - number of orbitals:  88
+2024-12-04 10:06:34,583 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,583 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,583 - INFO - moving on ...
+2024-12-04 10:06:34,583 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
+2024-12-04 10:06:34,583 - INFO - problem_instance UUID: 42958a3e-8b35-4992-acd8-6711848066c1
+2024-12-04 10:06:34,583 - INFO - problem_instance short name: planted_solution_0006
+2024-12-04 10:06:34,583 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,583 - INFO - task UUID: d28f02ba-d43f-4df9-a01a-f1e8ac326e08...
+2024-12-04 10:06:34,584 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,584 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,584 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,584 - INFO - supporting data file UUID: a4b9a6bd-4479-44b2-b172-642f74396781.
+2024-12-04 10:06:34,584 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz.
+2024-12-04 10:06:34,584 - INFO - assuming fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz is an FCIDUMP file.
+2024-12-04 10:06:34,594 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,595 - INFO - instance_data_object_uuid a4b9a6bd-4479-44b2-b172-642f74396781 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,595 - INFO - parsing ../problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json
+2024-12-04 10:06:34,595 - INFO - problem_instance UUID: b8fe08a4-82fe-4636-9812-b1e0666f95b5
+2024-12-04 10:06:34,595 - INFO - problem_instance short name: Cr_0
+2024-12-04 10:06:34,595 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,595 - INFO - task UUID: 5d85532e-9116-48a1-9810-7925c9ed9c57...
+2024-12-04 10:06:34,596 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,596 - INFO - number of orbitals:  54
+2024-12-04 10:06:34,596 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,597 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,597 - INFO - moving on ...
+2024-12-04 10:06:34,597 - INFO - task UUID: 35b59fd4-e046-4d69-ba52-4b94a7777ac3...
+2024-12-04 10:06:34,598 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,598 - INFO - number of orbitals:  88
+2024-12-04 10:06:34,598 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,598 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,598 - INFO - moving on ...
+2024-12-04 10:06:34,598 - INFO - parsing ../problem_instances/problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json
+2024-12-04 10:06:34,598 - INFO - problem_instance UUID: d5c7ab73-dfc1-499e-9027-601476004107
+2024-12-04 10:06:34,598 - INFO - problem_instance short name: Cu_1
+2024-12-04 10:06:34,598 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,598 - INFO - task UUID: 5f5fee92-5821-4d38-a54a-d204660f205f...
+2024-12-04 10:06:34,599 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,599 - INFO - number of orbitals:  54
+2024-12-04 10:06:34,599 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,599 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,599 - INFO - moving on ...
+2024-12-04 10:06:34,599 - INFO - task UUID: 1c7f5399-8982-4daf-81a5-7cef4e4588cc...
+2024-12-04 10:06:34,600 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,601 - INFO - number of orbitals:  88
+2024-12-04 10:06:34,601 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,601 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,601 - INFO - moving on ...
+2024-12-04 10:06:34,601 - INFO - parsing ../problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-04 10:06:34,601 - INFO - problem_instance UUID: 7437abf0-1394-47ce-9218-d181f1732112
+2024-12-04 10:06:34,601 - INFO - problem_instance short name: ScO_0
+2024-12-04 10:06:34,601 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,601 - INFO - task UUID: 9fa4fc3a-b0b9-4eaa-99ee-0469ae5a511d...
+2024-12-04 10:06:34,602 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,602 - INFO - number of orbitals:  76
+2024-12-04 10:06:34,602 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,602 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,602 - INFO - moving on ...
+2024-12-04 10:06:34,602 - INFO - parsing ../problem_instances/problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json
+2024-12-04 10:06:34,602 - INFO - problem_instance UUID: 1448d27d-bfa9-470f-a6c8-864a295b66f4
+2024-12-04 10:06:34,602 - INFO - problem_instance short name: Cu_0
+2024-12-04 10:06:34,602 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,602 - INFO - task UUID: 7f0518e8-e2c8-4912-8268-4de4cd504084...
+2024-12-04 10:06:34,603 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,604 - INFO - number of orbitals:  54
+2024-12-04 10:06:34,604 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,604 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,604 - INFO - moving on ...
+2024-12-04 10:06:34,604 - INFO - task UUID: 0f5171c4-cf55-4a82-99a2-c72edebce9c9...
+2024-12-04 10:06:34,605 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,605 - INFO - number of orbitals:  88
+2024-12-04 10:06:34,605 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,605 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,605 - INFO - moving on ...
+2024-12-04 10:06:34,605 - INFO - parsing ../problem_instances/problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json
+2024-12-04 10:06:34,605 - INFO - problem_instance UUID: 18e1973e-d6cf-48d6-9ca4-c1af21ff7c98
+2024-12-04 10:06:34,605 - INFO - problem_instance short name: V_1
+2024-12-04 10:06:34,605 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,605 - INFO - task UUID: 6d0f8edd-507f-43d5-9960-9ad49532ee42...
+2024-12-04 10:06:34,606 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,606 - INFO - number of orbitals:  54
+2024-12-04 10:06:34,606 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,606 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,606 - INFO - moving on ...
+2024-12-04 10:06:34,607 - INFO - task UUID: 106deaf8-422f-4e06-bf25-6191abd6eecf...
+2024-12-04 10:06:34,607 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,608 - INFO - number of orbitals:  88
+2024-12-04 10:06:34,608 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,608 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,608 - INFO - moving on ...
+2024-12-04 10:06:34,608 - INFO - parsing ../problem_instances/problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json
+2024-12-04 10:06:34,608 - INFO - problem_instance UUID: e3e78b41-577d-4536-a63f-7e968eeb6493
+2024-12-04 10:06:34,608 - INFO - problem_instance short name: f2_0
+2024-12-04 10:06:34,608 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,608 - INFO - task UUID: 94fc2317-29af-43a1-aaec-dade9850ca27...
+2024-12-04 10:06:34,609 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,609 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,609 - INFO - number of supporting files: 2
+2024-12-04 10:06:34,609 - INFO - supporting data file UUID: ac269a87-2bc4-458e-8f4a-64f524c77044.
+2024-12-04 10:06:34,609 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz.
+2024-12-04 10:06:34,609 - INFO - assuming fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz is an FCIDUMP file.
+2024-12-04 10:06:34,620 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,620 - INFO - instance_data_object_uuid ac269a87-2bc4-458e-8f4a-64f524c77044 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,620 - INFO - supporting data file UUID: 6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.
+2024-12-04 10:06:34,620 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk.
+2024-12-04 10:06:34,620 - INFO - assuming f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:34,620 - INFO - task UUID: fa8e83f2-cec5-4609-9b77-d713608a6b53...
+2024-12-04 10:06:34,622 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,622 - INFO - number of orbitals:  110
+2024-12-04 10:06:34,622 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,622 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,622 - INFO - moving on ...
+2024-12-04 10:06:34,622 - INFO - task UUID: 3fb371ad-c738-40ae-b9ae-80e5bce8f2ac...
+2024-12-04 10:06:34,623 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,623 - INFO - number of orbitals:  60
+2024-12-04 10:06:34,623 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,623 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,623 - INFO - moving on ...
+2024-12-04 10:06:34,623 - INFO - parsing ../problem_instances/problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
+2024-12-04 10:06:34,624 - INFO - problem_instance UUID: 664ec8e4-09d5-41cc-6266-ddb26219366f
+2024-12-04 10:06:34,624 - INFO - problem_instance short name: mo_n2
+2024-12-04 10:06:34,624 - INFO - contains 4 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,624 - INFO - task UUID: 00ba4917-d66a-4335-819f-43390dfc9929...
+2024-12-04 10:06:34,624 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,624 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,624 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,625 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,625 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,626 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,626 - INFO - supporting data file UUID: 23aa47ca-9afe-4086-bd97-75de310e033e.
+2024-12-04 10:06:34,626 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz.
+2024-12-04 10:06:34,626 - INFO - assuming fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz is an FCIDUMP file.
+2024-12-04 10:06:34,636 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,637 - INFO - instance_data_object_uuid 23aa47ca-9afe-4086-bd97-75de310e033e is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,637 - INFO - task UUID: b9cc699a-80f8-4280-9731-23dee4d5a6a5...
+2024-12-04 10:06:34,637 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,637 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,637 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,638 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,639 - INFO - number of orbitals:  46
+2024-12-04 10:06:34,639 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,639 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,639 - INFO - moving on ...
+2024-12-04 10:06:34,639 - INFO - task UUID: dfd78a05-437d-4667-88d7-7e2a3384b816...
+2024-12-04 10:06:34,639 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,639 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,639 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,640 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,641 - INFO - number of orbitals:  46
+2024-12-04 10:06:34,641 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,641 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,641 - INFO - moving on ...
+2024-12-04 10:06:34,641 - INFO - task UUID: 35c1aee4-4ef3-4e18-bc2a-377cf45e8fa1...
+2024-12-04 10:06:34,641 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,641 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,641 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,642 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,643 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,643 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,643 - INFO - supporting data file UUID: 77c12db8-c32e-4f88-8552-9762a0fff763.
+2024-12-04 10:06:34,643 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz.
+2024-12-04 10:06:34,643 - INFO - assuming fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz is an FCIDUMP file.
+2024-12-04 10:06:34,653 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,654 - INFO - instance_data_object_uuid 77c12db8-c32e-4f88-8552-9762a0fff763 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,654 - INFO - parsing ../problem_instances/problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json
+2024-12-04 10:06:34,654 - INFO - problem_instance UUID: 0c1dfb55-f021-409a-80b1-79c8c2908095
+2024-12-04 10:06:34,654 - INFO - problem_instance short name: si2_h6_0
+2024-12-04 10:06:34,654 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,654 - INFO - task UUID: 109f95c5-8561-458c-8f41-72be596b87e6...
+2024-12-04 10:06:34,655 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,655 - INFO - number of orbitals:  66
+2024-12-04 10:06:34,655 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,655 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,655 - INFO - moving on ...
+2024-12-04 10:06:34,655 - INFO - parsing ../problem_instances/problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json
+2024-12-04 10:06:34,656 - INFO - problem_instance UUID: 1c3155e0-3679-4eff-bed0-57a1082672c3
+2024-12-04 10:06:34,656 - INFO - problem_instance short name: c_o_0
+2024-12-04 10:06:34,656 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,656 - INFO - task UUID: 02588640-a5ae-48e6-b28b-f6759886ab70...
+2024-12-04 10:06:34,657 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,657 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,657 - INFO - number of supporting files: 2
+2024-12-04 10:06:34,657 - INFO - supporting data file UUID: 5de3dbbd-1d79-45c9-ac75-4140ae123baa.
+2024-12-04 10:06:34,657 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz.
+2024-12-04 10:06:34,657 - INFO - assuming fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz is an FCIDUMP file.
+2024-12-04 10:06:34,668 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,668 - INFO - instance_data_object_uuid 5de3dbbd-1d79-45c9-ac75-4140ae123baa is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,668 - INFO - supporting data file UUID: b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.
+2024-12-04 10:06:34,668 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk.
+2024-12-04 10:06:34,668 - INFO - assuming c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:34,668 - INFO - task UUID: 7ea61c79-c0e5-453b-8fd0-b176cb8821a7...
+2024-12-04 10:06:34,670 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,670 - INFO - number of orbitals:  110
+2024-12-04 10:06:34,670 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,670 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,670 - INFO - moving on ...
+2024-12-04 10:06:34,670 - INFO - task UUID: a92f6594-5ccc-4385-9cb5-8c21b4407dcf...
+2024-12-04 10:06:34,671 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,671 - INFO - number of orbitals:  60
+2024-12-04 10:06:34,671 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,671 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,671 - INFO - moving on ...
+2024-12-04 10:06:34,671 - INFO - parsing ../problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json
+2024-12-04 10:06:34,672 - INFO - problem_instance UUID: edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76
+2024-12-04 10:06:34,672 - INFO - problem_instance short name: na2_0
+2024-12-04 10:06:34,672 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,672 - INFO - task UUID: 4fb7e994-8e7a-4acd-86d4-bb52db824cfc...
+2024-12-04 10:06:34,673 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,673 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,673 - INFO - number of supporting files: 2
+2024-12-04 10:06:34,673 - INFO - supporting data file UUID: 4ceb8edc-937e-4cb6-9e42-51b6760b2557.
+2024-12-04 10:06:34,673 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz.
+2024-12-04 10:06:34,673 - INFO - assuming fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz is an FCIDUMP file.
+2024-12-04 10:06:34,684 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,684 - INFO - instance_data_object_uuid 4ceb8edc-937e-4cb6-9e42-51b6760b2557 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,685 - INFO - supporting data file UUID: 2014a3d7-1779-4d85-810f-ab908557987f.
+2024-12-04 10:06:34,685 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk.
+2024-12-04 10:06:34,685 - INFO - assuming na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:34,685 - INFO - task UUID: f96de7fe-5c88-4083-8c48-72bc094cccfd...
+2024-12-04 10:06:34,686 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,686 - INFO - number of orbitals:  118
+2024-12-04 10:06:34,686 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,687 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,687 - INFO - moving on ...
+2024-12-04 10:06:34,687 - INFO - task UUID: 620e9ff4-07bf-4767-9237-d39aa659b8e5...
+2024-12-04 10:06:34,688 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,688 - INFO - number of orbitals:  68
+2024-12-04 10:06:34,688 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,688 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,688 - INFO - moving on ...
+2024-12-04 10:06:34,688 - INFO - parsing ../problem_instances/problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json
+2024-12-04 10:06:34,688 - INFO - problem_instance UUID: f1a6b508-75e8-4afb-9c81-fc61af11b523
+2024-12-04 10:06:34,688 - INFO - problem_instance short name: n2_h4_0
+2024-12-04 10:06:34,688 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,688 - INFO - task UUID: 828c931b-4d5a-486e-ba26-abb293c1ccef...
+2024-12-04 10:06:34,689 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,690 - INFO - number of orbitals:  48
+2024-12-04 10:06:34,690 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,690 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,690 - INFO - moving on ...
+2024-12-04 10:06:34,690 - INFO - parsing ../problem_instances/problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
+2024-12-04 10:06:34,690 - INFO - problem_instance UUID: 90d4e4fc-1216-4846-b45f-198c0530e29b
+2024-12-04 10:06:34,690 - INFO - problem_instance short name: mo2_n2
+2024-12-04 10:06:34,690 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,690 - INFO - task UUID: e3a07092-d1e5-4867-a4d7-d0258f9df6db...
+2024-12-04 10:06:34,690 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,690 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,690 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,691 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,692 - INFO - number of orbitals:  69
+2024-12-04 10:06:34,692 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,692 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,692 - INFO - moving on ...
+2024-12-04 10:06:34,692 - INFO - task UUID: 138733f0-08f5-4077-b848-813c8ec53c79...
+2024-12-04 10:06:34,692 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,692 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,692 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,693 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,694 - INFO - number of orbitals:  70
+2024-12-04 10:06:34,694 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,694 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,694 - INFO - moving on ...
+2024-12-04 10:06:34,694 - INFO - task UUID: 79b74ad4-afa8-458f-87a3-a5ec339056c6...
+2024-12-04 10:06:34,694 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,694 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,694 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,695 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,696 - INFO - number of orbitals:  69
+2024-12-04 10:06:34,696 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,696 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,696 - INFO - moving on ...
+2024-12-04 10:06:34,696 - INFO - parsing ../problem_instances/problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json
+2024-12-04 10:06:34,696 - INFO - problem_instance UUID: 55d0ed82-0560-4448-8459-c2ba00654d9d
+2024-12-04 10:06:34,696 - INFO - problem_instance short name: FeO_0
+2024-12-04 10:06:34,696 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,696 - INFO - task UUID: b8344eb5-f574-4198-b917-8312240ba288...
+2024-12-04 10:06:34,697 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,698 - INFO - number of orbitals:  76
+2024-12-04 10:06:34,698 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,698 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,698 - INFO - moving on ...
+2024-12-04 10:06:34,698 - INFO - parsing ../problem_instances/problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json
+2024-12-04 10:06:34,698 - INFO - problem_instance UUID: 886ad5bf-d487-48c8-b08c-c9f82b84ed5d
+2024-12-04 10:06:34,698 - INFO - problem_instance short name: CuO_0
+2024-12-04 10:06:34,698 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,698 - INFO - task UUID: 37e1f17b-384d-423d-860b-c75b9dcff951...
+2024-12-04 10:06:34,699 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,699 - INFO - number of orbitals:  76
+2024-12-04 10:06:34,699 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,699 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,699 - INFO - moving on ...
+2024-12-04 10:06:34,699 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
+2024-12-04 10:06:34,699 - INFO - problem_instance UUID: 7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13
+2024-12-04 10:06:34,699 - INFO - problem_instance short name: planted_solution_0005
+2024-12-04 10:06:34,699 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,699 - INFO - task UUID: a41a284c-7baa-438e-9323-532091c7a78f...
+2024-12-04 10:06:34,700 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,701 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,701 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,701 - INFO - supporting data file UUID: 0ddeaaab-a6ef-436b-8189-290afa6408ea.
+2024-12-04 10:06:34,701 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz.
+2024-12-04 10:06:34,701 - INFO - assuming fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz is an FCIDUMP file.
+2024-12-04 10:06:34,711 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,712 - INFO - instance_data_object_uuid 0ddeaaab-a6ef-436b-8189-290afa6408ea is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,712 - INFO - parsing ../problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json
+2024-12-04 10:06:34,712 - INFO - problem_instance UUID: 379781b8-5732-492e-9fca-6fad3fc3692a
+2024-12-04 10:06:34,712 - INFO - problem_instance short name: c_h3_cl_0
+2024-12-04 10:06:34,712 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,712 - INFO - task UUID: 0667179a-19eb-44b9-a544-dae8793fdc3f...
+2024-12-04 10:06:34,713 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,713 - INFO - number of orbitals:  47
+2024-12-04 10:06:34,713 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,713 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,713 - INFO - moving on ...
+2024-12-04 10:06:34,713 - INFO - task UUID: ae315bef-f3c6-4c84-93c5-0d8ab510ece3...
+2024-12-04 10:06:34,714 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,715 - INFO - number of orbitals:  106
+2024-12-04 10:06:34,715 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,715 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,715 - INFO - moving on ...
+2024-12-04 10:06:34,715 - INFO - parsing ../problem_instances/problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
+2024-12-04 10:06:34,715 - INFO - problem_instance UUID: 8a3787cc-d3d0-42a8-d9a9-7de2aed45208
+2024-12-04 10:06:34,715 - INFO - problem_instance short name: mo_n2_pincer
+2024-12-04 10:06:34,715 - INFO - contains 16 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,715 - INFO - task UUID: aaae8d93-cb88-41ee-8f11-c70cc9b0d7fb...
+2024-12-04 10:06:34,715 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,715 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,715 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,716 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,717 - INFO - number of orbitals:  55
+2024-12-04 10:06:34,717 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,717 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,717 - INFO - moving on ...
+2024-12-04 10:06:34,717 - INFO - task UUID: 5547bb48-fac6-4426-91ad-c4853ce421aa...
+2024-12-04 10:06:34,717 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,717 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,717 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,718 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,719 - INFO - number of orbitals:  70
+2024-12-04 10:06:34,719 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,719 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,719 - INFO - moving on ...
+2024-12-04 10:06:34,719 - INFO - task UUID: db75bf65-181b-40c2-b978-26453437c2b0...
+2024-12-04 10:06:34,719 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,719 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,719 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,720 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,721 - INFO - number of orbitals:  55
+2024-12-04 10:06:34,721 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,721 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,721 - INFO - moving on ...
+2024-12-04 10:06:34,721 - INFO - task UUID: ab482d50-9a85-48d9-aa17-83dcbb38614b...
+2024-12-04 10:06:34,721 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,721 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,721 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,722 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,722 - INFO - number of orbitals:  69
+2024-12-04 10:06:34,722 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,722 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,722 - INFO - moving on ...
+2024-12-04 10:06:34,722 - INFO - task UUID: b628f4be-582f-4f23-96eb-c8b9e0005e4a...
+2024-12-04 10:06:34,722 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,723 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,723 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,723 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,724 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,724 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,724 - INFO - supporting data file UUID: 3527a125-6e74-4df9-a9ac-ebba7d8b84ff.
+2024-12-04 10:06:34,724 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz.
+2024-12-04 10:06:34,724 - INFO - assuming fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz is an FCIDUMP file.
+2024-12-04 10:06:34,734 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,735 - INFO - instance_data_object_uuid 3527a125-6e74-4df9-a9ac-ebba7d8b84ff is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,735 - INFO - task UUID: c436c481-00d1-49ec-8d0e-0a5e83a8df19...
+2024-12-04 10:06:34,735 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,735 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,735 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,736 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,737 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,737 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,737 - INFO - supporting data file UUID: 7fc6d81a-8e1c-436f-ade2-93aed1dfee42.
+2024-12-04 10:06:34,737 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz.
+2024-12-04 10:06:34,737 - INFO - assuming fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz is an FCIDUMP file.
+2024-12-04 10:06:34,747 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,748 - INFO - instance_data_object_uuid 7fc6d81a-8e1c-436f-ade2-93aed1dfee42 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,748 - INFO - task UUID: 349e9cbe-d675-411f-b6b8-be846c27902c...
+2024-12-04 10:06:34,748 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,748 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,748 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,749 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,750 - INFO - number of orbitals:  55
+2024-12-04 10:06:34,750 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,750 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,750 - INFO - moving on ...
+2024-12-04 10:06:34,750 - INFO - task UUID: 3eccbccf-e84a-44b9-b775-cef772cd84f0...
+2024-12-04 10:06:34,750 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,750 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,750 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,751 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,752 - INFO - number of orbitals:  69
+2024-12-04 10:06:34,752 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,752 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,752 - INFO - moving on ...
+2024-12-04 10:06:34,752 - INFO - task UUID: 4c240146-6b8b-4fa5-88e4-41cbd39c8ac3...
+2024-12-04 10:06:34,752 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,752 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,752 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,753 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,754 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,754 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,754 - INFO - supporting data file UUID: b96f67e6-fafe-4ccd-ac6f-67afb52f3835.
+2024-12-04 10:06:34,754 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz.
+2024-12-04 10:06:34,754 - INFO - assuming fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz is an FCIDUMP file.
+2024-12-04 10:06:34,764 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,765 - INFO - instance_data_object_uuid b96f67e6-fafe-4ccd-ac6f-67afb52f3835 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,765 - INFO - task UUID: c582e543-075c-4fa1-b189-5e7455286d82...
+2024-12-04 10:06:34,765 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,765 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,765 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,766 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,767 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,767 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,767 - INFO - supporting data file UUID: 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.
+2024-12-04 10:06:34,767 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz.
+2024-12-04 10:06:34,767 - INFO - assuming fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz is an FCIDUMP file.
+2024-12-04 10:06:34,779 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,779 - INFO - instance_data_object_uuid 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,779 - INFO - task UUID: 3fa3940d-8a68-44ae-9223-7346404651e6...
+2024-12-04 10:06:34,779 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,779 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,779 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,780 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,781 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,781 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,781 - INFO - supporting data file UUID: bed1771c-394c-44e6-93e3-ca41732326d2.
+2024-12-04 10:06:34,781 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz.
+2024-12-04 10:06:34,781 - INFO - assuming fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz is an FCIDUMP file.
+2024-12-04 10:06:34,791 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,792 - INFO - instance_data_object_uuid bed1771c-394c-44e6-93e3-ca41732326d2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,792 - INFO - task UUID: eadd62e9-ee3d-4193-94de-7735a529edce...
+2024-12-04 10:06:34,792 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,792 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,792 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,793 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,794 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,794 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,794 - INFO - supporting data file UUID: 98016425-092d-41a4-b397-9b4b237c582a.
+2024-12-04 10:06:34,794 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz.
+2024-12-04 10:06:34,794 - INFO - assuming fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz is an FCIDUMP file.
+2024-12-04 10:06:34,804 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,804 - INFO - instance_data_object_uuid 98016425-092d-41a4-b397-9b4b237c582a is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,805 - INFO - task UUID: b900c4a3-fe87-4df7-96b7-2767ccdc1d56...
+2024-12-04 10:06:34,805 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,805 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,805 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,806 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,807 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,807 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,807 - INFO - supporting data file UUID: e03635b0-a537-4a58-9f3e-c7114715e47d.
+2024-12-04 10:06:34,807 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz.
+2024-12-04 10:06:34,807 - INFO - assuming fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz is an FCIDUMP file.
+2024-12-04 10:06:34,817 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,817 - INFO - instance_data_object_uuid e03635b0-a537-4a58-9f3e-c7114715e47d is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,817 - INFO - task UUID: 7fc4c1d7-3469-40a3-9cd8-4354b6acf01d...
+2024-12-04 10:06:34,817 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,818 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,818 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,819 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,819 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,819 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,819 - INFO - supporting data file UUID: f7797f63-30ab-40e0-8ca6-042c9aa932b4.
+2024-12-04 10:06:34,820 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz.
+2024-12-04 10:06:34,820 - INFO - assuming fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz is an FCIDUMP file.
+2024-12-04 10:06:34,830 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,830 - INFO - instance_data_object_uuid f7797f63-30ab-40e0-8ca6-042c9aa932b4 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,830 - INFO - task UUID: 09b81c3d-aee1-4bc3-98ce-a72da477b108...
+2024-12-04 10:06:34,830 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,831 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,831 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,832 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,832 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,833 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,833 - INFO - supporting data file UUID: e701d53e-63fe-47f1-b727-39457c9207e6.
+2024-12-04 10:06:34,833 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz.
+2024-12-04 10:06:34,833 - INFO - assuming fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz is an FCIDUMP file.
+2024-12-04 10:06:34,843 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,843 - INFO - instance_data_object_uuid e701d53e-63fe-47f1-b727-39457c9207e6 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,843 - INFO - task UUID: 87d59f7c-e397-42dc-aa6e-00200d8697aa...
+2024-12-04 10:06:34,843 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,843 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,843 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,845 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,845 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,845 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,845 - INFO - supporting data file UUID: 21abd0b3-b2cb-4a8a-812e-a8706542f429.
+2024-12-04 10:06:34,845 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz.
+2024-12-04 10:06:34,845 - INFO - assuming fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz is an FCIDUMP file.
+2024-12-04 10:06:34,856 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,856 - INFO - instance_data_object_uuid 21abd0b3-b2cb-4a8a-812e-a8706542f429 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,856 - INFO - parsing ../problem_instances/problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json
+2024-12-04 10:06:34,857 - INFO - problem_instance UUID: 586ce6a9-1876-459e-9b6c-be8bb1c4d1a5
+2024-12-04 10:06:34,857 - INFO - problem_instance short name: h_cl_0
+2024-12-04 10:06:34,857 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,857 - INFO - task UUID: fa3bc2a8-8067-4088-909a-2ddfa655ebfb...
+2024-12-04 10:06:34,858 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,858 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,858 - INFO - number of supporting files: 2
+2024-12-04 10:06:34,858 - INFO - supporting data file UUID: 5373214f-f344-4bdb-8840-5acf3b4c07c2.
+2024-12-04 10:06:34,858 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz.
+2024-12-04 10:06:34,859 - INFO - assuming fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz is an FCIDUMP file.
+2024-12-04 10:06:34,869 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,869 - INFO - instance_data_object_uuid 5373214f-f344-4bdb-8840-5acf3b4c07c2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,869 - INFO - supporting data file UUID: 9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.
+2024-12-04 10:06:34,869 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk.
+2024-12-04 10:06:34,870 - INFO - assuming h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:34,870 - INFO - task UUID: 8f39fc4f-91dc-4f67-ab5c-00e8ffc866c4...
+2024-12-04 10:06:34,871 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,871 - INFO - number of orbitals:  89
+2024-12-04 10:06:34,871 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,871 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,871 - INFO - moving on ...
+2024-12-04 10:06:34,871 - INFO - task UUID: f0637f33-3c53-4f01-8cf7-cfd9c6f39a51...
+2024-12-04 10:06:34,872 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,872 - INFO - number of orbitals:  48
+2024-12-04 10:06:34,872 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,872 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,872 - INFO - moving on ...
+2024-12-04 10:06:34,872 - INFO - parsing ../problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json
+2024-12-04 10:06:34,873 - INFO - problem_instance UUID: 674b572a-3d6d-4418-8cc2-4755d90367ee
+2024-12-04 10:06:34,873 - INFO - problem_instance short name: h3_c_s_h_0
+2024-12-04 10:06:34,873 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,873 - INFO - task UUID: ff159145-fd97-486b-bf16-fc766b362ea3...
+2024-12-04 10:06:34,874 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,874 - INFO - number of orbitals:  52
+2024-12-04 10:06:34,874 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,874 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,874 - INFO - moving on ...
+2024-12-04 10:06:34,874 - INFO - parsing ../problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json
+2024-12-04 10:06:34,874 - INFO - problem_instance UUID: 19cada59-64cc-466c-8809-782a4f574dcc
+2024-12-04 10:06:34,874 - INFO - problem_instance short name: be_0
+2024-12-04 10:06:34,874 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,874 - INFO - task UUID: 3fb92ecd-bcbc-43dd-9f29-aa56ea646b75...
+2024-12-04 10:06:34,875 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,875 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,875 - INFO - number of supporting files: 2
+2024-12-04 10:06:34,875 - INFO - supporting data file UUID: cc2b3628-dc13-4a95-8765-37211a995068.
+2024-12-04 10:06:34,876 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz.
+2024-12-04 10:06:34,876 - INFO - assuming fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz is an FCIDUMP file.
+2024-12-04 10:06:34,886 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,888 - INFO - instance_data_object_uuid cc2b3628-dc13-4a95-8765-37211a995068 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,888 - INFO - supporting data file UUID: 79b642b0-4c36-4be3-813f-815ff5d4b99b.
+2024-12-04 10:06:34,888 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk.
+2024-12-04 10:06:34,888 - INFO - assuming be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:34,888 - INFO - task UUID: afdc2f74-eb52-41ae-b72a-30e5a4c07013...
+2024-12-04 10:06:34,889 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,890 - INFO - number of orbitals:  55
+2024-12-04 10:06:34,890 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,890 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,890 - INFO - moving on ...
+2024-12-04 10:06:34,890 - INFO - task UUID: 543e2ed4-a12d-495b-a246-1e4d905ad4a3...
+2024-12-04 10:06:34,891 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,891 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,891 - INFO - number of supporting files: 2
+2024-12-04 10:06:34,891 - INFO - supporting data file UUID: fdc83bd0-c9bd-47da-abee-99b743b36494.
+2024-12-04 10:06:34,891 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz.
+2024-12-04 10:06:34,891 - INFO - assuming fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz is an FCIDUMP file.
+2024-12-04 10:06:34,901 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,902 - INFO - instance_data_object_uuid fdc83bd0-c9bd-47da-abee-99b743b36494 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,902 - INFO - supporting data file UUID: fedfefb8-56ab-4bf5-8607-fe3950fd5962.
+2024-12-04 10:06:34,902 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk.
+2024-12-04 10:06:34,902 - INFO - assuming be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:34,902 - INFO - parsing ../problem_instances/problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json
+2024-12-04 10:06:34,902 - INFO - problem_instance UUID: 9fbd9b4c-5ea9-4095-af7b-7d4491399e42
+2024-12-04 10:06:34,902 - INFO - problem_instance short name: c2_h4_0
+2024-12-04 10:06:34,902 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,902 - INFO - task UUID: 26423f2e-e3e1-4bbb-b2ff-52bdae87d65b...
+2024-12-04 10:06:34,903 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,904 - INFO - number of orbitals:  48
+2024-12-04 10:06:34,904 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,904 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,904 - INFO - moving on ...
+2024-12-04 10:06:34,904 - INFO - task UUID: 9757b7c2-d420-4ebb-8da7-38238951a5ca...
+2024-12-04 10:06:34,905 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,905 - INFO - number of orbitals:  116
+2024-12-04 10:06:34,905 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,905 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,905 - INFO - moving on ...
+2024-12-04 10:06:34,905 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
+2024-12-04 10:06:34,905 - INFO - problem_instance UUID: a37c86c0-1937-4f05-83ab-08a5fd104b7e
+2024-12-04 10:06:34,905 - INFO - problem_instance short name: planted_solution_0003
+2024-12-04 10:06:34,905 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,905 - INFO - task UUID: 472bbfb1-c081-4df6-b966-32ce1194ab8c...
+2024-12-04 10:06:34,906 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,907 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,907 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,907 - INFO - supporting data file UUID: efddd28a-383d-4929-9335-22e54ba2ffbe.
+2024-12-04 10:06:34,907 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz.
+2024-12-04 10:06:34,907 - INFO - assuming fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz is an FCIDUMP file.
+2024-12-04 10:06:34,917 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,918 - INFO - instance_data_object_uuid efddd28a-383d-4929-9335-22e54ba2ffbe is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,918 - INFO - parsing ../problem_instances/problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json
+2024-12-04 10:06:34,918 - INFO - problem_instance UUID: 05abb33d-ecea-406f-8832-31a814b26dfd
+2024-12-04 10:06:34,918 - INFO - problem_instance short name: Fe_0
+2024-12-04 10:06:34,918 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,918 - INFO - task UUID: 5b8f4746-a08b-4ec5-92e2-ce55cc2fdb75...
+2024-12-04 10:06:34,919 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,919 - INFO - number of orbitals:  54
+2024-12-04 10:06:34,919 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,919 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,919 - INFO - moving on ...
+2024-12-04 10:06:34,919 - INFO - task UUID: c63f5f9b-ee73-4887-949b-dd1e74c31874...
+2024-12-04 10:06:34,920 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,920 - INFO - number of orbitals:  88
+2024-12-04 10:06:34,921 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,921 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,921 - INFO - moving on ...
+2024-12-04 10:06:34,921 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
+2024-12-04 10:06:34,921 - INFO - problem_instance UUID: 00043d56-ed63-4266-907c-99c95c51b9db
+2024-12-04 10:06:34,921 - INFO - problem_instance short name: planted_solution_0002
+2024-12-04 10:06:34,921 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,921 - INFO - task UUID: 0deae366-42de-4081-914d-db85c6b47168...
+2024-12-04 10:06:34,922 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,922 - INFO - number of orbitals:  69
+2024-12-04 10:06:34,922 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,922 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,922 - INFO - moving on ...
+2024-12-04 10:06:34,922 - INFO - parsing ../problem_instances/problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json
+2024-12-04 10:06:34,922 - INFO - problem_instance UUID: 2140edd4-8eb3-4270-b753-278334998e3d
+2024-12-04 10:06:34,922 - INFO - problem_instance short name: CrO_0
+2024-12-04 10:06:34,922 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,923 - INFO - task UUID: e0101b06-dfd6-4caa-8580-a9815b225204...
+2024-12-04 10:06:34,923 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,924 - INFO - number of orbitals:  76
+2024-12-04 10:06:34,924 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,924 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,924 - INFO - moving on ...
+2024-12-04 10:06:34,924 - INFO - parsing ../problem_instances/problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json
+2024-12-04 10:06:34,924 - INFO - problem_instance UUID: 5524b5e5-adba-4322-9808-69e75e4335b2
+2024-12-04 10:06:34,924 - INFO - problem_instance short name: h3_c_o_h_0
+2024-12-04 10:06:34,924 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,924 - INFO - task UUID: fc3586af-0290-4a4a-81e1-422a1d331a09...
+2024-12-04 10:06:34,925 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,925 - INFO - number of orbitals:  48
+2024-12-04 10:06:34,925 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,925 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,925 - INFO - moving on ...
+2024-12-04 10:06:34,925 - INFO - task UUID: 7ecc9a42-2b18-4179-81ec-583598fa579b...
+2024-12-04 10:06:34,926 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,926 - INFO - number of orbitals:  116
+2024-12-04 10:06:34,927 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:34,927 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:34,927 - INFO - moving on ...
+2024-12-04 10:06:34,927 - INFO - parsing ../problem_instances/problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
+2024-12-04 10:06:34,927 - INFO - problem_instance UUID: cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8
+2024-12-04 10:06:34,927 - INFO - problem_instance short name: mn_mono
+2024-12-04 10:06:34,927 - INFO - contains 8 associated tasks (Hamiltonians).
+2024-12-04 10:06:34,927 - INFO - task UUID: de3ea361-c2d3-4ab6-add4-ccd43cea6aa8...
+2024-12-04 10:06:34,927 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,927 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,927 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,928 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,929 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,929 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,929 - INFO - supporting data file UUID: 68af0b80-3d27-4aba-84f9-bcdd30a9255b.
+2024-12-04 10:06:34,929 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz.
+2024-12-04 10:06:34,929 - INFO - assuming fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz is an FCIDUMP file.
+2024-12-04 10:06:34,940 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,940 - INFO - instance_data_object_uuid 68af0b80-3d27-4aba-84f9-bcdd30a9255b is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,940 - INFO - task UUID: 6c39d3a7-c71a-4049-a8c7-3a3a4b61d8da...
+2024-12-04 10:06:34,940 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,940 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,940 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,942 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,943 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,943 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,943 - INFO - supporting data file UUID: 28a7820f-63fe-4920-aeec-a7ffe7e55d83.
+2024-12-04 10:06:34,943 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz.
+2024-12-04 10:06:34,943 - INFO - assuming fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz is an FCIDUMP file.
+2024-12-04 10:06:34,954 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,954 - INFO - instance_data_object_uuid 28a7820f-63fe-4920-aeec-a7ffe7e55d83 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,954 - INFO - task UUID: 1ade03f3-06b1-4e95-b271-fea5a6343829...
+2024-12-04 10:06:34,954 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,955 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,955 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,956 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,957 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,957 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,957 - INFO - supporting data file UUID: f738fcd6-7ddc-4d70-8ff9-4019e3718b04.
+2024-12-04 10:06:34,957 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz.
+2024-12-04 10:06:34,957 - INFO - assuming fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz is an FCIDUMP file.
+2024-12-04 10:06:34,968 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,968 - INFO - instance_data_object_uuid f738fcd6-7ddc-4d70-8ff9-4019e3718b04 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,968 - INFO - task UUID: ff0da1e2-2c76-4589-aefa-c13bb1a1ef8f...
+2024-12-04 10:06:34,968 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,968 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,968 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,970 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,970 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,970 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,971 - INFO - supporting data file UUID: 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.
+2024-12-04 10:06:34,971 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz.
+2024-12-04 10:06:34,971 - INFO - assuming fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz is an FCIDUMP file.
+2024-12-04 10:06:34,982 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,982 - INFO - instance_data_object_uuid 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,982 - INFO - task UUID: a9c90f98-6557-44d2-9ca0-0c9122f4080c...
+2024-12-04 10:06:34,982 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,982 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,982 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,984 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,984 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,984 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,984 - INFO - supporting data file UUID: 027490ba-34f9-4340-89ab-27fd110d2821.
+2024-12-04 10:06:34,984 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz.
+2024-12-04 10:06:34,984 - INFO - assuming fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz is an FCIDUMP file.
+2024-12-04 10:06:34,995 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:34,995 - INFO - instance_data_object_uuid 027490ba-34f9-4340-89ab-27fd110d2821 is already in the feature database.  Skipping it!
+2024-12-04 10:06:34,995 - INFO - task UUID: a16168e2-98cd-430d-a180-84f64b4d5e75...
+2024-12-04 10:06:34,995 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:34,995 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:34,995 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:34,997 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:34,997 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:34,997 - INFO - number of supporting files: 1
+2024-12-04 10:06:34,997 - INFO - supporting data file UUID: bae2da57-6a69-483e-95bc-b77f72ebfba8.
+2024-12-04 10:06:34,997 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz.
+2024-12-04 10:06:34,997 - INFO - assuming fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz is an FCIDUMP file.
+2024-12-04 10:06:35,008 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,008 - INFO - instance_data_object_uuid bae2da57-6a69-483e-95bc-b77f72ebfba8 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,008 - INFO - task UUID: 590c2f0b-964b-4d09-96ad-101a9be59cab...
+2024-12-04 10:06:35,008 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,008 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,008 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,009 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,010 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,010 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,010 - INFO - supporting data file UUID: 72343006-774e-4192-b481-fa840ed25573.
+2024-12-04 10:06:35,010 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz.
+2024-12-04 10:06:35,010 - INFO - assuming fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz is an FCIDUMP file.
+2024-12-04 10:06:35,020 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,020 - INFO - instance_data_object_uuid 72343006-774e-4192-b481-fa840ed25573 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,020 - INFO - task UUID: 6e617348-d0b3-4b6d-9923-ea54ba5cf751...
+2024-12-04 10:06:35,020 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,020 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,021 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,022 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,022 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,022 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,022 - INFO - supporting data file UUID: ea55abec-8253-445d-85fa-914948b5e5a5.
+2024-12-04 10:06:35,022 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz.
+2024-12-04 10:06:35,022 - INFO - assuming fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz is an FCIDUMP file.
+2024-12-04 10:06:35,033 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,033 - INFO - instance_data_object_uuid ea55abec-8253-445d-85fa-914948b5e5a5 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,033 - INFO - parsing ../problem_instances/problem_instance.cr_dimer.8ed1a800-a4c6-4bff-a6de-cb220554c42f.json
+2024-12-04 10:06:35,033 - INFO - problem_instance UUID: 8ed1a800-a4c6-4bff-a6de-cb220554c42f
+2024-12-04 10:06:35,033 - INFO - problem_instance short name: cr_dimer
+2024-12-04 10:06:35,033 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,033 - INFO - task UUID: 9030e9c9-0323-413c-a98e-aba16b180ba7...
+2024-12-04 10:06:35,033 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,033 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,033 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,035 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,035 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,035 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,035 - INFO - supporting data file UUID: 3092dd74-660d-4c7a-9d43-16d1436e084b.
+2024-12-04 10:06:35,035 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz.
+2024-12-04 10:06:35,035 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz is an FCIDUMP file.
+2024-12-04 10:06:35,046 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,046 - INFO - instance_data_object_uuid 3092dd74-660d-4c7a-9d43-16d1436e084b is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,046 - INFO - task UUID: c7c653b0-4440-4a36-a66b-8b81a9a351c7...
+2024-12-04 10:06:35,046 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,046 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,046 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,047 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,048 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,048 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,048 - INFO - supporting data file UUID: 96843098-e69d-4d1f-8a88-5b24826f7390.
+2024-12-04 10:06:35,048 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz.
+2024-12-04 10:06:35,048 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz is an FCIDUMP file.
+2024-12-04 10:06:35,059 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,059 - INFO - instance_data_object_uuid 96843098-e69d-4d1f-8a88-5b24826f7390 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,059 - INFO - task UUID: 82f35801-6276-4090-a9aa-b821d94708d4...
+2024-12-04 10:06:35,059 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,059 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,059 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,060 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,061 - INFO - number of orbitals:  68
+2024-12-04 10:06:35,061 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:35,061 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,061 - INFO - moving on ...
+2024-12-04 10:06:35,061 - INFO - task UUID: 362386c9-f0c2-483e-a64d-52208ab9bbc1...
+2024-12-04 10:06:35,061 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,061 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,061 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,062 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,063 - INFO - number of orbitals:  76
+2024-12-04 10:06:35,063 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:35,063 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,063 - INFO - moving on ...
+2024-12-04 10:06:35,063 - INFO - task UUID: 61ad4cfe-b057-4dd8-bd06-ed56347745c1...
+2024-12-04 10:06:35,063 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,063 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,063 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,064 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,065 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,065 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,065 - INFO - supporting data file UUID: cdf017c4-7c30-4274-9567-f5e55a6ba857.
+2024-12-04 10:06:35,065 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz.
+2024-12-04 10:06:35,065 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz is an FCIDUMP file.
+2024-12-04 10:06:35,075 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,075 - INFO - instance_data_object_uuid cdf017c4-7c30-4274-9567-f5e55a6ba857 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,075 - INFO - task UUID: fc25a232-d249-4e1c-a9ec-360cab33f779...
+2024-12-04 10:06:35,075 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,076 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,076 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,077 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,077 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,077 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,078 - INFO - supporting data file UUID: d9341cde-90e8-4d1e-beb2-4e40246d31ce.
+2024-12-04 10:06:35,078 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz.
+2024-12-04 10:06:35,078 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz is an FCIDUMP file.
+2024-12-04 10:06:35,088 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,088 - INFO - instance_data_object_uuid d9341cde-90e8-4d1e-beb2-4e40246d31ce is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,088 - INFO - task UUID: b99ec02f-b46a-43fe-8a87-1b3286e072d8...
+2024-12-04 10:06:35,088 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,089 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,089 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,090 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,090 - INFO - number of orbitals:  68
+2024-12-04 10:06:35,090 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:35,091 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,091 - INFO - moving on ...
+2024-12-04 10:06:35,091 - INFO - task UUID: 8874bf11-f594-41df-b8a0-d2a7441904a1...
+2024-12-04 10:06:35,091 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,091 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,091 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,092 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,092 - INFO - number of orbitals:  76
+2024-12-04 10:06:35,092 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:35,092 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,092 - INFO - moving on ...
+2024-12-04 10:06:35,092 - INFO - task UUID: 202e6184-1e7d-4c02-a82a-f588b6abf809...
+2024-12-04 10:06:35,092 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,093 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,093 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,094 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,094 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,094 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,094 - INFO - supporting data file UUID: 67acc90d-1a9e-49a7-98a1-8ca643dca272.
+2024-12-04 10:06:35,094 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz.
+2024-12-04 10:06:35,094 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz is an FCIDUMP file.
+2024-12-04 10:06:35,105 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,105 - INFO - instance_data_object_uuid 67acc90d-1a9e-49a7-98a1-8ca643dca272 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,105 - INFO - task UUID: 7c8f0a36-cda5-4b33-bb46-4e58a15b37a1...
+2024-12-04 10:06:35,105 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,105 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,105 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,106 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,107 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,107 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,107 - INFO - supporting data file UUID: 01d526fb-276e-4369-85d4-66a553a1d02e.
+2024-12-04 10:06:35,107 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz.
+2024-12-04 10:06:35,107 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz is an FCIDUMP file.
+2024-12-04 10:06:35,117 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,118 - INFO - instance_data_object_uuid 01d526fb-276e-4369-85d4-66a553a1d02e is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,118 - INFO - task UUID: cbab5937-5e2f-4f3f-819e-ede8b66d7238...
+2024-12-04 10:06:35,118 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,118 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,118 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,119 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,120 - INFO - number of orbitals:  68
+2024-12-04 10:06:35,120 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:35,120 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,120 - INFO - moving on ...
+2024-12-04 10:06:35,120 - INFO - task UUID: c28e09e1-5983-42f7-9ecb-b271438ebcc8...
+2024-12-04 10:06:35,120 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,120 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,120 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,121 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,122 - INFO - number of orbitals:  76
+2024-12-04 10:06:35,122 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:35,122 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,122 - INFO - moving on ...
+2024-12-04 10:06:35,122 - INFO - parsing ../problem_instances/problem_instance.benzene.f377cc27-366a-45af-b45a-c8478e4b6199.json
+2024-12-04 10:06:35,122 - INFO - problem_instance UUID: f377cc27-366a-45af-b45a-c8478e4b6199
+2024-12-04 10:06:35,122 - INFO - problem_instance short name: benzene
+2024-12-04 10:06:35,122 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,122 - INFO - task UUID: b86457a4-abf4-43c9-9c08-2397e95b7c0f...
+2024-12-04 10:06:35,122 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,122 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,122 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,123 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,124 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,124 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,124 - INFO - supporting data file UUID: 4c655f65-1899-469c-975a-a3caec750697.
+2024-12-04 10:06:35,124 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz.
+2024-12-04 10:06:35,124 - INFO - assuming FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz is an FCIDUMP file.
+2024-12-04 10:06:35,134 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,135 - INFO - instance_data_object_uuid 4c655f65-1899-469c-975a-a3caec750697 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,135 - INFO - task UUID: 7148b36a-0571-4a41-9239-19a97339f68a...
+2024-12-04 10:06:35,135 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,135 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,135 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,136 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,136 - INFO - number of orbitals:  108
+2024-12-04 10:06:35,137 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:35,137 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,137 - INFO - moving on ...
+2024-12-04 10:06:35,137 - INFO - parsing ../problem_instances/problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json
+2024-12-04 10:06:35,137 - INFO - problem_instance UUID: c1e4c7dd-2dc4-4dd0-889d-fb34f602965a
+2024-12-04 10:06:35,137 - INFO - problem_instance short name: Ti_0
+2024-12-04 10:06:35,137 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,137 - INFO - task UUID: ab61c91a-68ea-401f-a3ad-392e83ee802e...
+2024-12-04 10:06:35,138 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,138 - INFO - number of orbitals:  54
+2024-12-04 10:06:35,138 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:35,138 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,138 - INFO - moving on ...
+2024-12-04 10:06:35,138 - INFO - task UUID: 0c023ffe-8453-4f5f-b29e-7863589fb191...
+2024-12-04 10:06:35,139 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,139 - INFO - number of orbitals:  88
+2024-12-04 10:06:35,139 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:35,139 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,139 - INFO - moving on ...
+2024-12-04 10:06:35,139 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
+2024-12-04 10:06:35,140 - INFO - problem_instance UUID: b57eb979-5c09-4974-97b4-5862e109a1ae
+2024-12-04 10:06:35,140 - INFO - problem_instance short name: planted_solution_0008
+2024-12-04 10:06:35,140 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,140 - INFO - task UUID: af56de36-35aa-44b9-8eb7-b9c1e8f7d0f3...
+2024-12-04 10:06:35,141 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,141 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,141 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,141 - INFO - supporting data file UUID: 44060124-8f2d-4a91-80a9-5a29f0f4f716.
+2024-12-04 10:06:35,141 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz.
+2024-12-04 10:06:35,141 - INFO - assuming fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz is an FCIDUMP file.
+2024-12-04 10:06:35,151 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,152 - INFO - instance_data_object_uuid 44060124-8f2d-4a91-80a9-5a29f0f4f716 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,152 - INFO - parsing ../problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json
+2024-12-04 10:06:35,152 - INFO - problem_instance UUID: 7ca1486c-06a5-47c1-b8ab-eab491ffc68b
+2024-12-04 10:06:35,152 - INFO - problem_instance short name: c_h2_singlet_0
+2024-12-04 10:06:35,152 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,152 - INFO - task UUID: 5f0ac7ac-1dcc-46a6-bfa0-6e76c73a0bdd...
+2024-12-04 10:06:35,153 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,153 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,153 - INFO - number of supporting files: 2
+2024-12-04 10:06:35,153 - INFO - supporting data file UUID: 290cfb48-dbdd-4915-bbaf-b0bc69fa070c.
+2024-12-04 10:06:35,153 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz.
+2024-12-04 10:06:35,154 - INFO - assuming fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz is an FCIDUMP file.
+2024-12-04 10:06:35,164 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,164 - INFO - instance_data_object_uuid 290cfb48-dbdd-4915-bbaf-b0bc69fa070c is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,164 - INFO - supporting data file UUID: c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.
+2024-12-04 10:06:35,164 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk.
+2024-12-04 10:06:35,164 - INFO - assuming c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:35,164 - INFO - task UUID: 6a16e45d-545d-4827-9617-3c83fb323a97...
+2024-12-04 10:06:35,166 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,166 - INFO - number of orbitals:  115
+2024-12-04 10:06:35,166 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:35,166 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,166 - INFO - moving on ...
+2024-12-04 10:06:35,166 - INFO - task UUID: 8fa0ddcf-9b98-4144-8250-522f38c28b02...
+2024-12-04 10:06:35,167 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,167 - INFO - number of orbitals:  58
+2024-12-04 10:06:35,167 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:35,167 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,167 - INFO - moving on ...
+2024-12-04 10:06:35,167 - INFO - parsing ../problem_instances/problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json
+2024-12-04 10:06:35,167 - INFO - problem_instance UUID: 127cfea5-8a7d-45a0-9012-949816a0b8d9
+2024-12-04 10:06:35,167 - INFO - problem_instance short name: n_h3_0
+2024-12-04 10:06:35,167 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,167 - INFO - task UUID: 77c3a92c-066c-4043-a4a1-5e8324014d0b...
+2024-12-04 10:06:35,168 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,169 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,169 - INFO - number of supporting files: 2
+2024-12-04 10:06:35,169 - INFO - supporting data file UUID: 9820e181-088a-4b00-8a14-8cafb952ccdd.
+2024-12-04 10:06:35,169 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz.
+2024-12-04 10:06:35,169 - INFO - assuming fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz is an FCIDUMP file.
+2024-12-04 10:06:35,178 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,179 - INFO - instance_data_object_uuid 9820e181-088a-4b00-8a14-8cafb952ccdd is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,179 - INFO - supporting data file UUID: e3cda046-ae0d-47d9-b012-7f1e5f632f71.
+2024-12-04 10:06:35,179 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk.
+2024-12-04 10:06:35,179 - INFO - assuming n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:35,179 - INFO - task UUID: 1094e868-f84e-403b-9b54-50802b1cdb60...
+2024-12-04 10:06:35,180 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,180 - INFO - number of orbitals:  72
+2024-12-04 10:06:35,180 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:35,180 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,180 - INFO - moving on ...
+2024-12-04 10:06:35,180 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
+2024-12-04 10:06:35,180 - INFO - problem_instance UUID: 3aaf0bb4-b412-4746-922a-c380b4024d00
+2024-12-04 10:06:35,180 - INFO - problem_instance short name: planted_solution_0007
+2024-12-04 10:06:35,180 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,180 - INFO - task UUID: d3c058ec-9b13-4a9a-aba0-d3f19091c47b...
+2024-12-04 10:06:35,181 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,181 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,181 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,181 - INFO - supporting data file UUID: c594d63e-29c7-462a-b385-f70c6d7d8350.
+2024-12-04 10:06:35,181 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz.
+2024-12-04 10:06:35,182 - INFO - assuming fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz is an FCIDUMP file.
+2024-12-04 10:06:35,191 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,192 - INFO - instance_data_object_uuid c594d63e-29c7-462a-b385-f70c6d7d8350 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,192 - INFO - parsing ../problem_instances/problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json
+2024-12-04 10:06:35,192 - INFO - problem_instance UUID: 2e61ba35-b6b0-42b5-b3e8-d25bd83145ba
+2024-12-04 10:06:35,192 - INFO - problem_instance short name: p2_0
+2024-12-04 10:06:35,192 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,192 - INFO - task UUID: 084acde0-d1c7-4721-aa45-acb4832e0998...
+2024-12-04 10:06:35,193 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,193 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,193 - INFO - number of supporting files: 2
+2024-12-04 10:06:35,193 - INFO - supporting data file UUID: 7702bafa-2620-4d12-8ec6-e8c6246d385a.
+2024-12-04 10:06:35,193 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz.
+2024-12-04 10:06:35,193 - INFO - assuming fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz is an FCIDUMP file.
+2024-12-04 10:06:35,204 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,204 - INFO - instance_data_object_uuid 7702bafa-2620-4d12-8ec6-e8c6246d385a is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,204 - INFO - supporting data file UUID: f08ade09-d3e1-469c-8d7f-3a6b8734e06e.
+2024-12-04 10:06:35,204 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk.
+2024-12-04 10:06:35,204 - INFO - assuming p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:35,204 - INFO - task UUID: e61df0de-0a97-4204-9fb9-3995c30d7999...
+2024-12-04 10:06:35,205 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,206 - INFO - number of orbitals:  118
+2024-12-04 10:06:35,206 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:35,206 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,206 - INFO - moving on ...
+2024-12-04 10:06:35,206 - INFO - task UUID: 23a06c81-be81-4f88-98ab-9e7030c909ef...
+2024-12-04 10:06:35,207 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,207 - INFO - number of orbitals:  68
+2024-12-04 10:06:35,207 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:35,207 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,207 - INFO - moving on ...
+2024-12-04 10:06:35,207 - INFO - parsing ../problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json
+2024-12-04 10:06:35,207 - INFO - problem_instance UUID: 3f141f05-532b-478d-b38a-2ae07baadc88
+2024-12-04 10:06:35,207 - INFO - problem_instance short name: na_cl_0
+2024-12-04 10:06:35,207 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,207 - INFO - task UUID: da831b60-89ce-4c01-96f9-c9f8a4512aab...
+2024-12-04 10:06:35,208 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,208 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,209 - INFO - number of supporting files: 2
+2024-12-04 10:06:35,209 - INFO - supporting data file UUID: cd31956d-bef5-4112-9959-510170644e72.
+2024-12-04 10:06:35,209 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz.
+2024-12-04 10:06:35,209 - INFO - assuming fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz is an FCIDUMP file.
+2024-12-04 10:06:35,219 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,220 - INFO - instance_data_object_uuid cd31956d-bef5-4112-9959-510170644e72 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,220 - INFO - supporting data file UUID: 54f78447-2f62-48c7-a584-037808c4e08c.
+2024-12-04 10:06:35,220 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk.
+2024-12-04 10:06:35,220 - INFO - assuming na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:35,220 - INFO - task UUID: a2f9649f-0f47-4a5d-a6a7-b0bebc848797...
+2024-12-04 10:06:35,221 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,221 - INFO - number of orbitals:  118
+2024-12-04 10:06:35,221 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:35,221 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,221 - INFO - moving on ...
+2024-12-04 10:06:35,221 - INFO - task UUID: 01ec60f7-d38a-4c33-a498-659a388e10ee...
+2024-12-04 10:06:35,223 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,223 - INFO - number of orbitals:  68
+2024-12-04 10:06:35,223 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:35,223 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,223 - INFO - moving on ...
+2024-12-04 10:06:35,223 - INFO - parsing ../problem_instances/problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json
+2024-12-04 10:06:35,223 - INFO - problem_instance UUID: 25fd617b-8e7f-4422-9e97-cc3f6b0d3876
+2024-12-04 10:06:35,223 - INFO - problem_instance short name: h2_c_o_0
+2024-12-04 10:06:35,223 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,223 - INFO - task UUID: d58cb72b-e144-4164-aec0-309aaef6394c...
+2024-12-04 10:06:35,224 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,224 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,224 - INFO - number of supporting files: 2
+2024-12-04 10:06:35,224 - INFO - supporting data file UUID: d3d8851e-f3df-490c-975a-467933bd9fa1.
+2024-12-04 10:06:35,224 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz.
+2024-12-04 10:06:35,224 - INFO - assuming fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz is an FCIDUMP file.
+2024-12-04 10:06:35,237 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,237 - INFO - instance_data_object_uuid d3d8851e-f3df-490c-975a-467933bd9fa1 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,237 - INFO - supporting data file UUID: 25a78420-0b29-4de5-acdc-104aa0f0b9fb.
+2024-12-04 10:06:35,237 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk.
+2024-12-04 10:06:35,237 - INFO - assuming h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:35,237 - INFO - task UUID: ed09e1bf-40f3-4bf0-b9c7-7bb1990c5cae...
+2024-12-04 10:06:35,239 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,240 - INFO - number of orbitals:  88
+2024-12-04 10:06:35,240 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:35,240 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,240 - INFO - moving on ...
+2024-12-04 10:06:35,240 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
+2024-12-04 10:06:35,240 - INFO - problem_instance UUID: 8db449b1-265b-4a66-b965-a2b4833a88d1
+2024-12-04 10:06:35,240 - INFO - problem_instance short name: planted_solution_0009
+2024-12-04 10:06:35,240 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,240 - INFO - task UUID: 8f373cb0-952d-48c6-a871-8a10e52e7c19...
+2024-12-04 10:06:35,242 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,242 - INFO - number of orbitals:  69
+2024-12-04 10:06:35,242 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:35,242 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,242 - INFO - moving on ...
+2024-12-04 10:06:35,242 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
+2024-12-04 10:06:35,242 - INFO - problem_instance UUID: e0adafc5-789e-43e6-8f9e-e718da28de3a
+2024-12-04 10:06:35,242 - INFO - problem_instance short name: planted_solution_0004
+2024-12-04 10:06:35,242 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,242 - INFO - task UUID: c9809448-2f3d-40d4-858d-6288a4703af4...
+2024-12-04 10:06:35,243 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,243 - INFO - number of orbitals:  70
+2024-12-04 10:06:35,243 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:35,243 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,243 - INFO - moving on ...
+2024-12-04 10:06:35,243 - INFO - parsing ../problem_instances/problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json
+2024-12-04 10:06:35,244 - INFO - problem_instance UUID: ea2e13c5-6d80-466e-bd6b-6289e10ed82b
+2024-12-04 10:06:35,244 - INFO - problem_instance short name: h_o_cl_0
+2024-12-04 10:06:35,244 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,244 - INFO - task UUID: bd44e482-057d-42c3-a052-cbd952fa8025...
+2024-12-04 10:06:35,245 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,245 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,245 - INFO - number of supporting files: 2
+2024-12-04 10:06:35,245 - INFO - supporting data file UUID: 95dec49b-7d4e-4889-9e31-97e21db7b329.
+2024-12-04 10:06:35,245 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz.
+2024-12-04 10:06:35,245 - INFO - assuming fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz is an FCIDUMP file.
+2024-12-04 10:06:35,255 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,255 - INFO - instance_data_object_uuid 95dec49b-7d4e-4889-9e31-97e21db7b329 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,255 - INFO - supporting data file UUID: aa593c42-1dff-4302-b3f6-85eb6945f108.
+2024-12-04 10:06:35,255 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk.
+2024-12-04 10:06:35,255 - INFO - assuming h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:35,255 - INFO - task UUID: fea4b4a2-64a1-45c3-a760-83aec702bdca...
+2024-12-04 10:06:35,256 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,257 - INFO - number of orbitals:  78
+2024-12-04 10:06:35,257 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:35,257 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,257 - INFO - moving on ...
+2024-12-04 10:06:35,257 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
+2024-12-04 10:06:35,257 - INFO - problem_instance UUID: 3d3b9e8a-7842-4ca1-bd82-eddb9804972d
+2024-12-04 10:06:35,257 - INFO - problem_instance short name: planted_solution_0001
+2024-12-04 10:06:35,257 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,257 - INFO - task UUID: be3812d3-5975-4736-8a23-96d64e50e66a...
+2024-12-04 10:06:35,258 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,258 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,258 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,258 - INFO - supporting data file UUID: 3add17d8-cb86-4ae5-8474-96d272269d80.
+2024-12-04 10:06:35,258 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz.
+2024-12-04 10:06:35,258 - INFO - assuming fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz is an FCIDUMP file.
+2024-12-04 10:06:35,268 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,268 - INFO - instance_data_object_uuid 3add17d8-cb86-4ae5-8474-96d272269d80 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,268 - INFO - parsing ../problem_instances/problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json
+2024-12-04 10:06:35,268 - INFO - problem_instance UUID: 9b8083ab-ea59-47db-894c-95a0d2ba3cb6
+2024-12-04 10:06:35,268 - INFO - problem_instance short name: h2_o_0
+2024-12-04 10:06:35,268 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,269 - INFO - task UUID: 80d75334-b878-41ec-99a8-b21277f3df60...
+2024-12-04 10:06:35,270 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,270 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,270 - INFO - number of supporting files: 2
+2024-12-04 10:06:35,270 - INFO - supporting data file UUID: 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.
+2024-12-04 10:06:35,270 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz.
+2024-12-04 10:06:35,270 - INFO - assuming fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz is an FCIDUMP file.
+2024-12-04 10:06:35,280 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,280 - INFO - instance_data_object_uuid 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,280 - INFO - supporting data file UUID: 3a9877c5-bdd8-42e6-82de-5017afd0758b.
+2024-12-04 10:06:35,280 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk.
+2024-12-04 10:06:35,280 - INFO - assuming h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:35,280 - INFO - task UUID: 5e576716-0df8-4712-8f03-ea1ac3808e35...
+2024-12-04 10:06:35,281 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,282 - INFO - number of orbitals:  115
+2024-12-04 10:06:35,282 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:35,282 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,282 - INFO - moving on ...
+2024-12-04 10:06:35,282 - INFO - task UUID: 4e395cc5-b5d2-4b82-95a2-1276262386c8...
+2024-12-04 10:06:35,283 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,283 - INFO - number of orbitals:  58
+2024-12-04 10:06:35,283 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:35,283 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,283 - INFO - moving on ...
+2024-12-04 10:06:35,283 - INFO - parsing ../problem_instances/problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json
+2024-12-04 10:06:35,283 - INFO - problem_instance UUID: 9823b0dd-87b6-4793-9741-e8cbcf2b50c0
+2024-12-04 10:06:35,283 - INFO - problem_instance short name: Ti_1
+2024-12-04 10:06:35,283 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,283 - INFO - task UUID: 2cd76a23-0514-458a-b588-94e2d10564d3...
+2024-12-04 10:06:35,285 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,285 - INFO - number of orbitals:  54
+2024-12-04 10:06:35,285 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:35,285 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,285 - INFO - moving on ...
+2024-12-04 10:06:35,285 - INFO - task UUID: c7049602-5460-4277-8148-d9c66012f8f0...
+2024-12-04 10:06:35,286 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,286 - INFO - number of orbitals:  88
+2024-12-04 10:06:35,286 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:35,286 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,286 - INFO - moving on ...
+2024-12-04 10:06:35,286 - INFO - parsing ../problem_instances/problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json
+2024-12-04 10:06:35,286 - INFO - problem_instance UUID: 1d0b8322-24b3-407a-8246-07444bb020be
+2024-12-04 10:06:35,286 - INFO - problem_instance short name: s_o2_0
+2024-12-04 10:06:35,286 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,286 - INFO - task UUID: c7cd47fa-1bbd-4859-a0c8-3fd5c287c6db...
+2024-12-04 10:06:35,287 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,288 - INFO - number of orbitals:  46
+2024-12-04 10:06:35,288 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:35,288 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,288 - INFO - moving on ...
+2024-12-04 10:06:35,288 - INFO - task UUID: 84243fc5-4284-4393-bb1d-b73bf600eb26...
+2024-12-04 10:06:35,289 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,289 - INFO - number of orbitals:  94
+2024-12-04 10:06:35,289 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:35,289 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,289 - INFO - moving on ...
+2024-12-04 10:06:35,289 - INFO - parsing ../problem_instances/problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json
+2024-12-04 10:06:35,289 - INFO - problem_instance UUID: 11c8be98-d9c9-40ea-8d88-ea8c555028f6
+2024-12-04 10:06:35,289 - INFO - problem_instance short name: Mn_1
+2024-12-04 10:06:35,289 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,289 - INFO - task UUID: 9d82f7d4-165d-4499-8add-361a770d1d44...
+2024-12-04 10:06:35,290 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,290 - INFO - number of orbitals:  54
+2024-12-04 10:06:35,290 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:35,290 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,290 - INFO - moving on ...
+2024-12-04 10:06:35,290 - INFO - task UUID: 29eecba9-3d4d-4672-8b19-475f53b2f1be...
+2024-12-04 10:06:35,291 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,291 - INFO - number of orbitals:  88
+2024-12-04 10:06:35,291 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:35,291 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,291 - INFO - moving on ...
+2024-12-04 10:06:35,291 - INFO - parsing ../problem_instances/problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json
+2024-12-04 10:06:35,292 - INFO - problem_instance UUID: e48e7467-1fcd-478b-a599-f4ce881c57b9
+2024-12-04 10:06:35,292 - INFO - problem_instance short name: li_f_0
+2024-12-04 10:06:35,292 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,292 - INFO - task UUID: 80043b93-039c-4d5a-abcb-84b8f25f7abb...
+2024-12-04 10:06:35,292 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,293 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,293 - INFO - number of supporting files: 2
+2024-12-04 10:06:35,293 - INFO - supporting data file UUID: 19cf5a4d-e90f-4ab1-a062-b20089724a63.
+2024-12-04 10:06:35,293 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz.
+2024-12-04 10:06:35,293 - INFO - assuming fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz is an FCIDUMP file.
+2024-12-04 10:06:35,303 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,303 - INFO - instance_data_object_uuid 19cf5a4d-e90f-4ab1-a062-b20089724a63 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,303 - INFO - supporting data file UUID: e04452b6-2617-4dd7-a493-1d3e5e02639a.
+2024-12-04 10:06:35,303 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk.
+2024-12-04 10:06:35,303 - INFO - assuming li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:35,303 - INFO - task UUID: 0485949f-722c-49ee-a748-eec54801f021...
+2024-12-04 10:06:35,304 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,304 - INFO - number of orbitals:  110
+2024-12-04 10:06:35,304 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:35,304 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,304 - INFO - moving on ...
+2024-12-04 10:06:35,304 - INFO - task UUID: b80345ff-5df9-4fb3-86ab-0a25188b296d...
+2024-12-04 10:06:35,305 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,306 - INFO - number of orbitals:  60
+2024-12-04 10:06:35,306 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:35,306 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,306 - INFO - moving on ...
+2024-12-04 10:06:35,306 - INFO - parsing ../problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-04 10:06:35,306 - INFO - problem_instance UUID: 0e393c20-3915-42b9-a8aa-29bf53548269
+2024-12-04 10:06:35,306 - INFO - problem_instance short name: cl2_0
+2024-12-04 10:06:35,306 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,306 - INFO - task UUID: c01649e2-8c5c-4827-a037-1ede2159e558...
+2024-12-04 10:06:35,307 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,307 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,307 - INFO - number of supporting files: 2
+2024-12-04 10:06:35,307 - INFO - supporting data file UUID: 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.
+2024-12-04 10:06:35,307 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz.
+2024-12-04 10:06:35,307 - INFO - assuming fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz is an FCIDUMP file.
+2024-12-04 10:06:35,317 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,317 - INFO - instance_data_object_uuid 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,318 - INFO - supporting data file UUID: 5277b7f4-854c-45a4-a98e-95db9b40c071.
+2024-12-04 10:06:35,318 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk.
+2024-12-04 10:06:35,318 - INFO - assuming cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:35,318 - INFO - task UUID: 214bb702-d7bc-4141-8cf3-f6979ba0f67a...
+2024-12-04 10:06:35,319 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,319 - INFO - number of orbitals:  118
+2024-12-04 10:06:35,319 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:35,319 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,319 - INFO - moving on ...
+2024-12-04 10:06:35,319 - INFO - task UUID: 35e4c771-0f4f-4413-b42f-132f1e606cb0...
+2024-12-04 10:06:35,320 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,320 - INFO - number of orbitals:  68
+2024-12-04 10:06:35,320 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:35,320 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,320 - INFO - moving on ...
+2024-12-04 10:06:35,320 - INFO - parsing ../problem_instances/problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json
+2024-12-04 10:06:35,320 - INFO - problem_instance UUID: 13c7144d-047e-4431-8d02-0b1d14c0526b
+2024-12-04 10:06:35,321 - INFO - problem_instance short name: si_h4_0
+2024-12-04 10:06:35,321 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,321 - INFO - task UUID: 2eaee11d-c1a0-4d2b-b29b-a38e658572f2...
+2024-12-04 10:06:35,322 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,322 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,322 - INFO - number of supporting files: 2
+2024-12-04 10:06:35,322 - INFO - supporting data file UUID: c37edb04-5163-4d5c-a54e-df5887f0d82e.
+2024-12-04 10:06:35,322 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz.
+2024-12-04 10:06:35,322 - INFO - assuming fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz is an FCIDUMP file.
+2024-12-04 10:06:35,332 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,332 - INFO - instance_data_object_uuid c37edb04-5163-4d5c-a54e-df5887f0d82e is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,332 - INFO - supporting data file UUID: de9aba1e-5c4d-4372-8895-d1495c7af8fa.
+2024-12-04 10:06:35,332 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk.
+2024-12-04 10:06:35,332 - INFO - assuming si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:35,332 - INFO - task UUID: 6ca72d49-425b-43f3-96e7-4067bacd0596...
+2024-12-04 10:06:35,334 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,334 - INFO - number of orbitals:  90
+2024-12-04 10:06:35,334 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:35,334 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,334 - INFO - moving on ...
+2024-12-04 10:06:35,334 - INFO - parsing ../problem_instances/problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json
+2024-12-04 10:06:35,334 - INFO - problem_instance UUID: 8846a90e-96cb-4bc3-ad06-5388212f728e
+2024-12-04 10:06:35,334 - INFO - problem_instance short name: h_c_n_0
+2024-12-04 10:06:35,334 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,334 - INFO - task UUID: 94db0c2c-89f6-4c3d-b886-a3a6a2bdad1d...
+2024-12-04 10:06:35,335 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,335 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,335 - INFO - number of supporting files: 2
+2024-12-04 10:06:35,335 - INFO - supporting data file UUID: 8ab023ed-7cdf-49e6-87d9-369a13f2ac82.
+2024-12-04 10:06:35,336 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz.
+2024-12-04 10:06:35,336 - INFO - assuming fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz is an FCIDUMP file.
+2024-12-04 10:06:35,345 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,346 - INFO - instance_data_object_uuid 8ab023ed-7cdf-49e6-87d9-369a13f2ac82 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,346 - INFO - supporting data file UUID: 46053168-a236-4e18-a305-965bdce3e019.
+2024-12-04 10:06:35,346 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk.
+2024-12-04 10:06:35,346 - INFO - assuming h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:35,346 - INFO - task UUID: c5ef4702-fc8d-4168-b594-8d5872fdb523...
+2024-12-04 10:06:35,347 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,347 - INFO - number of orbitals:  74
+2024-12-04 10:06:35,347 - INFO - too many orbitals!  we are only considering max_num_orbitals 45.
+2024-12-04 10:06:35,347 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,347 - INFO - moving on ...
+2024-12-04 10:06:35,347 - INFO - parsing ../problem_instances/problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json
+2024-12-04 10:06:35,347 - INFO - problem_instance UUID: 9b8083ab-ea59-47db-894c-95a0d2ba3cb6
+2024-12-04 10:06:35,347 - INFO - problem_instance short name: h2_o_0
+2024-12-04 10:06:35,348 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,348 - INFO - task UUID: 80d75334-b878-41ec-99a8-b21277f3df60...
+2024-12-04 10:06:35,348 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,349 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,349 - INFO - number of supporting files: 2
+2024-12-04 10:06:35,349 - INFO - supporting data file UUID: 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.
+2024-12-04 10:06:35,349 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz.
+2024-12-04 10:06:35,349 - INFO - assuming fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz is an FCIDUMP file.
+2024-12-04 10:06:35,359 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,359 - INFO - instance_data_object_uuid 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,359 - INFO - supporting data file UUID: 3a9877c5-bdd8-42e6-82de-5017afd0758b.
+2024-12-04 10:06:35,359 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk.
+2024-12-04 10:06:35,359 - INFO - assuming h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:35,359 - INFO - task UUID: 5e576716-0df8-4712-8f03-ea1ac3808e35...
+2024-12-04 10:06:35,360 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,360 - INFO - number of orbitals:  115
+2024-12-04 10:06:35,361 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:35,361 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,361 - INFO - moving on ...
+2024-12-04 10:06:35,361 - INFO - task UUID: 4e395cc5-b5d2-4b82-95a2-1276262386c8...
+2024-12-04 10:06:35,362 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,362 - INFO - number of orbitals:  58
+2024-12-04 10:06:35,362 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:35,362 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,362 - INFO - moving on ...
+2024-12-04 10:06:35,362 - INFO - parsing ../problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json
+2024-12-04 10:06:35,362 - INFO - problem_instance UUID: b8fe08a4-82fe-4636-9812-b1e0666f95b5
+2024-12-04 10:06:35,362 - INFO - problem_instance short name: Cr_0
+2024-12-04 10:06:35,362 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,362 - INFO - task UUID: 5d85532e-9116-48a1-9810-7925c9ed9c57...
+2024-12-04 10:06:35,363 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,363 - INFO - number of orbitals:  54
+2024-12-04 10:06:35,363 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:35,363 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,363 - INFO - moving on ...
+2024-12-04 10:06:35,363 - INFO - task UUID: 35b59fd4-e046-4d69-ba52-4b94a7777ac3...
+2024-12-04 10:06:35,364 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,364 - INFO - number of orbitals:  88
+2024-12-04 10:06:35,365 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:35,365 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,365 - INFO - moving on ...
+2024-12-04 10:06:35,365 - INFO - parsing ../problem_instances/problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json
+2024-12-04 10:06:35,365 - INFO - problem_instance UUID: 55d0ed82-0560-4448-8459-c2ba00654d9d
+2024-12-04 10:06:35,365 - INFO - problem_instance short name: FeO_0
+2024-12-04 10:06:35,365 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,365 - INFO - task UUID: b8344eb5-f574-4198-b917-8312240ba288...
+2024-12-04 10:06:35,366 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,366 - INFO - number of orbitals:  76
+2024-12-04 10:06:35,366 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:35,366 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,366 - INFO - moving on ...
+2024-12-04 10:06:35,366 - INFO - parsing ../problem_instances/problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json
+2024-12-04 10:06:35,366 - INFO - problem_instance UUID: 5524b5e5-adba-4322-9808-69e75e4335b2
+2024-12-04 10:06:35,366 - INFO - problem_instance short name: h3_c_o_h_0
+2024-12-04 10:06:35,366 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,366 - INFO - task UUID: fc3586af-0290-4a4a-81e1-422a1d331a09...
+2024-12-04 10:06:35,367 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,367 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,367 - INFO - number of supporting files: 2
+2024-12-04 10:06:35,367 - INFO - supporting data file UUID: 26a32758-4c43-4add-a12e-7273b2ddfd0e.
+2024-12-04 10:06:35,367 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h3_c_o_h_cc-pVDZ.26a32758-4c43-4add-a12e-7273b2ddfd0e.gz.
+2024-12-04 10:06:35,367 - INFO - assuming fcidump.h3_c_o_h_cc-pVDZ.26a32758-4c43-4add-a12e-7273b2ddfd0e.gz is an FCIDUMP file.
+2024-12-04 10:06:35,377 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,377 - INFO - instance_data_object_uuid 26a32758-4c43-4add-a12e-7273b2ddfd0e is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,377 - INFO - supporting data file UUID: fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.
+2024-12-04 10:06:35,377 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h3_c_o_h_cc-pVDZ.fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.chk.
+2024-12-04 10:06:35,378 - INFO - assuming h3_c_o_h_cc-pVDZ.fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:35,378 - INFO - task UUID: 7ecc9a42-2b18-4179-81ec-583598fa579b...
+2024-12-04 10:06:35,379 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,379 - INFO - number of orbitals:  116
+2024-12-04 10:06:35,379 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:35,379 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,379 - INFO - moving on ...
+2024-12-04 10:06:35,379 - INFO - parsing ../problem_instances/problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json
+2024-12-04 10:06:35,379 - INFO - problem_instance UUID: a14a1e28-71c5-4e23-bf6e-dd9662a6df58
+2024-12-04 10:06:35,379 - INFO - problem_instance short name: V_0
+2024-12-04 10:06:35,379 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,379 - INFO - task UUID: 0f0c8766-4bf5-4c1e-991a-9dafe9bc8f27...
+2024-12-04 10:06:35,380 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,380 - INFO - number of orbitals:  54
+2024-12-04 10:06:35,380 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:35,380 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,380 - INFO - moving on ...
+2024-12-04 10:06:35,380 - INFO - task UUID: 338f4b6e-775c-413b-a508-9132659ebbc3...
+2024-12-04 10:06:35,381 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,381 - INFO - number of orbitals:  88
+2024-12-04 10:06:35,382 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:35,382 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,382 - INFO - moving on ...
+2024-12-04 10:06:35,382 - INFO - parsing ../problem_instances/problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json
+2024-12-04 10:06:35,382 - INFO - problem_instance UUID: 1448d27d-bfa9-470f-a6c8-864a295b66f4
+2024-12-04 10:06:35,382 - INFO - problem_instance short name: Cu_0
+2024-12-04 10:06:35,382 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,382 - INFO - task UUID: 7f0518e8-e2c8-4912-8268-4de4cd504084...
+2024-12-04 10:06:35,383 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,383 - INFO - number of orbitals:  54
+2024-12-04 10:06:35,383 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:35,383 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,383 - INFO - moving on ...
+2024-12-04 10:06:35,383 - INFO - task UUID: 0f5171c4-cf55-4a82-99a2-c72edebce9c9...
+2024-12-04 10:06:35,384 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,384 - INFO - number of orbitals:  88
+2024-12-04 10:06:35,384 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:35,384 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,384 - INFO - moving on ...
+2024-12-04 10:06:35,384 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
+2024-12-04 10:06:35,384 - INFO - problem_instance UUID: 42958a3e-8b35-4992-acd8-6711848066c1
+2024-12-04 10:06:35,384 - INFO - problem_instance short name: planted_solution_0006
+2024-12-04 10:06:35,384 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,384 - INFO - task UUID: d28f02ba-d43f-4df9-a01a-f1e8ac326e08...
+2024-12-04 10:06:35,385 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,385 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,385 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,385 - INFO - supporting data file UUID: a4b9a6bd-4479-44b2-b172-642f74396781.
+2024-12-04 10:06:35,385 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz.
+2024-12-04 10:06:35,385 - INFO - assuming fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz is an FCIDUMP file.
+2024-12-04 10:06:35,396 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,396 - INFO - instance_data_object_uuid a4b9a6bd-4479-44b2-b172-642f74396781 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,396 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
+2024-12-04 10:06:35,396 - INFO - problem_instance UUID: a37c86c0-1937-4f05-83ab-08a5fd104b7e
+2024-12-04 10:06:35,396 - INFO - problem_instance short name: planted_solution_0003
+2024-12-04 10:06:35,396 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,396 - INFO - task UUID: 472bbfb1-c081-4df6-b966-32ce1194ab8c...
+2024-12-04 10:06:35,397 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,398 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,398 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,398 - INFO - supporting data file UUID: efddd28a-383d-4929-9335-22e54ba2ffbe.
+2024-12-04 10:06:35,398 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz.
+2024-12-04 10:06:35,398 - INFO - assuming fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz is an FCIDUMP file.
+2024-12-04 10:06:35,408 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,408 - INFO - instance_data_object_uuid efddd28a-383d-4929-9335-22e54ba2ffbe is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,408 - INFO - parsing ../problem_instances/problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json
+2024-12-04 10:06:35,408 - INFO - problem_instance UUID: f1a6b508-75e8-4afb-9c81-fc61af11b523
+2024-12-04 10:06:35,408 - INFO - problem_instance short name: n2_h4_0
+2024-12-04 10:06:35,408 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,408 - INFO - task UUID: 828c931b-4d5a-486e-ba26-abb293c1ccef...
+2024-12-04 10:06:35,409 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,410 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,410 - INFO - number of supporting files: 2
+2024-12-04 10:06:35,410 - INFO - supporting data file UUID: aba33661-3ce8-4f28-824f-e98244906d94.
+2024-12-04 10:06:35,410 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_h4_cc-pVDZ.aba33661-3ce8-4f28-824f-e98244906d94.gz.
+2024-12-04 10:06:35,410 - INFO - assuming fcidump.n2_h4_cc-pVDZ.aba33661-3ce8-4f28-824f-e98244906d94.gz is an FCIDUMP file.
+2024-12-04 10:06:35,420 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,421 - INFO - instance_data_object_uuid aba33661-3ce8-4f28-824f-e98244906d94 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,421 - INFO - supporting data file UUID: 93193d14-3f99-4495-bcf8-e60f9d863904.
+2024-12-04 10:06:35,421 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_h4_cc-pVDZ.93193d14-3f99-4495-bcf8-e60f9d863904.chk.
+2024-12-04 10:06:35,421 - INFO - assuming n2_h4_cc-pVDZ.93193d14-3f99-4495-bcf8-e60f9d863904.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:35,421 - INFO - parsing ../problem_instances/problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
+2024-12-04 10:06:35,421 - INFO - problem_instance UUID: 90d4e4fc-1216-4846-b45f-198c0530e29b
+2024-12-04 10:06:35,421 - INFO - problem_instance short name: mo2_n2
+2024-12-04 10:06:35,421 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,421 - INFO - task UUID: e3a07092-d1e5-4867-a4d7-d0258f9df6db...
+2024-12-04 10:06:35,421 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,421 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,421 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,423 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,423 - INFO - number of orbitals:  69
+2024-12-04 10:06:35,423 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:35,423 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,423 - INFO - moving on ...
+2024-12-04 10:06:35,423 - INFO - task UUID: 138733f0-08f5-4077-b848-813c8ec53c79...
+2024-12-04 10:06:35,423 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,423 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,424 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,425 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,425 - INFO - number of orbitals:  70
+2024-12-04 10:06:35,425 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:35,425 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,425 - INFO - moving on ...
+2024-12-04 10:06:35,425 - INFO - task UUID: 79b74ad4-afa8-458f-87a3-a5ec339056c6...
+2024-12-04 10:06:35,425 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,426 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,426 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,427 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,427 - INFO - number of orbitals:  69
+2024-12-04 10:06:35,427 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:35,427 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,427 - INFO - moving on ...
+2024-12-04 10:06:35,427 - INFO - parsing ../problem_instances/problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json
+2024-12-04 10:06:35,427 - INFO - problem_instance UUID: 886ad5bf-d487-48c8-b08c-c9f82b84ed5d
+2024-12-04 10:06:35,427 - INFO - problem_instance short name: CuO_0
+2024-12-04 10:06:35,427 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,427 - INFO - task UUID: 37e1f17b-384d-423d-860b-c75b9dcff951...
+2024-12-04 10:06:35,428 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,429 - INFO - number of orbitals:  76
+2024-12-04 10:06:35,429 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:35,429 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,429 - INFO - moving on ...
+2024-12-04 10:06:35,429 - INFO - parsing ../problem_instances/problem_instance.ru_macho.b78a10f2-ce8a-43c0-69ec-4cf666d8e85c.json
+2024-12-04 10:06:35,429 - INFO - problem_instance UUID: b78a10f2-ce8a-43c0-69ec-4cf666d8e85c
+2024-12-04 10:06:35,429 - INFO - problem_instance short name: ru_macho
+2024-12-04 10:06:35,429 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,429 - INFO - task UUID: 4357d5bb-ed2b-466a-947b-e868afb81d3d...
+2024-12-04 10:06:35,429 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,429 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,429 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,430 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,431 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,431 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,431 - INFO - supporting data file UUID: 1dc29784-ab7f-45a1-9821-31fea4363d74.
+2024-12-04 10:06:35,431 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz.
+2024-12-04 10:06:35,431 - INFO - assuming fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz is an FCIDUMP file.
+2024-12-04 10:06:35,441 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,442 - INFO - instance_data_object_uuid 1dc29784-ab7f-45a1-9821-31fea4363d74 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,442 - INFO - task UUID: b164af91-a758-445c-8e78-610ffd2ad795...
+2024-12-04 10:06:35,442 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,442 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,442 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,443 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,444 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,444 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,444 - INFO - supporting data file UUID: 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.
+2024-12-04 10:06:35,444 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz.
+2024-12-04 10:06:35,444 - INFO - assuming fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz is an FCIDUMP file.
+2024-12-04 10:06:35,454 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,454 - INFO - instance_data_object_uuid 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,454 - INFO - task UUID: 28bd4997-c04c-4914-9984-0101713041fe...
+2024-12-04 10:06:35,454 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,455 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,455 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,456 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,456 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,456 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,456 - INFO - supporting data file UUID: 587f69a8-4295-4d6d-811e-0eacfbc5f6dd.
+2024-12-04 10:06:35,456 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz.
+2024-12-04 10:06:35,457 - INFO - assuming fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz is an FCIDUMP file.
+2024-12-04 10:06:35,467 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,467 - INFO - instance_data_object_uuid 587f69a8-4295-4d6d-811e-0eacfbc5f6dd is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,467 - INFO - task UUID: dcf2b441-b297-4a89-ae18-5778ec2d674d...
+2024-12-04 10:06:35,467 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,467 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,467 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,468 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,469 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,469 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,469 - INFO - supporting data file UUID: 46aea10c-d57f-4133-9837-3c57d474d9a2.
+2024-12-04 10:06:35,469 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz.
+2024-12-04 10:06:35,469 - INFO - assuming fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz is an FCIDUMP file.
+2024-12-04 10:06:35,480 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,480 - INFO - instance_data_object_uuid 46aea10c-d57f-4133-9837-3c57d474d9a2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,480 - INFO - task UUID: 6346b7fe-a4a5-4b10-a79b-706d4339923e...
+2024-12-04 10:06:35,480 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,480 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,480 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,481 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,482 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,482 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,482 - INFO - supporting data file UUID: 496aaf89-2cdf-43cf-8b25-246e915cc8b5.
+2024-12-04 10:06:35,482 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz.
+2024-12-04 10:06:35,482 - INFO - assuming fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz is an FCIDUMP file.
+2024-12-04 10:06:35,492 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,493 - INFO - instance_data_object_uuid 496aaf89-2cdf-43cf-8b25-246e915cc8b5 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,493 - INFO - task UUID: 68db6781-dd54-43c4-b667-7b754c4d5cdb...
+2024-12-04 10:06:35,493 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,493 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,493 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,494 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,495 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,495 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,495 - INFO - supporting data file UUID: 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.
+2024-12-04 10:06:35,495 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz.
+2024-12-04 10:06:35,495 - INFO - assuming fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz is an FCIDUMP file.
+2024-12-04 10:06:35,505 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,506 - INFO - instance_data_object_uuid 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,506 - INFO - task UUID: d3ecd428-ee03-4d8b-aa14-af4d935781ed...
+2024-12-04 10:06:35,506 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,506 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,506 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,507 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,508 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,508 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,508 - INFO - supporting data file UUID: e5e63f77-dbaa-431c-a53f-93c0f4c0758d.
+2024-12-04 10:06:35,508 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.4_ts_ru_macho_co2_noncan_0.2_new.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.gz.
+2024-12-04 10:06:35,508 - INFO - assuming fcidump.4_ts_ru_macho_co2_noncan_0.2_new.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.gz is an FCIDUMP file.
+2024-12-04 10:06:35,518 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,519 - INFO - instance_data_object_uuid e5e63f77-dbaa-431c-a53f-93c0f4c0758d is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,519 - INFO - task UUID: 89253c8f-0f01-4046-a138-1bada22f0a6a...
+2024-12-04 10:06:35,519 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,519 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,519 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,520 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,520 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,521 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,521 - INFO - supporting data file UUID: d7bea809-6e34-49f8-8daf-8d728dd18268.
+2024-12-04 10:06:35,521 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz.
+2024-12-04 10:06:35,521 - INFO - assuming fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz is an FCIDUMP file.
+2024-12-04 10:06:35,531 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,531 - INFO - instance_data_object_uuid d7bea809-6e34-49f8-8daf-8d728dd18268 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,531 - INFO - task UUID: 842d2152-2f91-4dce-b088-7ed26afb2381...
+2024-12-04 10:06:35,531 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,531 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,531 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,532 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,533 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,533 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,533 - INFO - supporting data file UUID: 73ae455f-a729-4fac-a626-5654b03c1ef5.
+2024-12-04 10:06:35,533 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.6_ts_ru_macho_melact_noncan_0.2_new.73ae455f-a729-4fac-a626-5654b03c1ef5.gz.
+2024-12-04 10:06:35,533 - INFO - assuming fcidump.6_ts_ru_macho_melact_noncan_0.2_new.73ae455f-a729-4fac-a626-5654b03c1ef5.gz is an FCIDUMP file.
+2024-12-04 10:06:35,545 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,545 - INFO - instance_data_object_uuid 73ae455f-a729-4fac-a626-5654b03c1ef5 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,546 - INFO - parsing ../problem_instances/problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json
+2024-12-04 10:06:35,546 - INFO - problem_instance UUID: c1e4c7dd-2dc4-4dd0-889d-fb34f602965a
+2024-12-04 10:06:35,546 - INFO - problem_instance short name: Ti_0
+2024-12-04 10:06:35,546 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,546 - INFO - task UUID: ab61c91a-68ea-401f-a3ad-392e83ee802e...
+2024-12-04 10:06:35,547 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,547 - INFO - number of orbitals:  54
+2024-12-04 10:06:35,548 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:35,548 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,548 - INFO - moving on ...
+2024-12-04 10:06:35,548 - INFO - task UUID: 0c023ffe-8453-4f5f-b29e-7863589fb191...
+2024-12-04 10:06:35,549 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,549 - INFO - number of orbitals:  88
+2024-12-04 10:06:35,549 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:35,549 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,549 - INFO - moving on ...
+2024-12-04 10:06:35,549 - INFO - parsing ../problem_instances/problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json
+2024-12-04 10:06:35,549 - INFO - problem_instance UUID: e48e7467-1fcd-478b-a599-f4ce881c57b9
+2024-12-04 10:06:35,549 - INFO - problem_instance short name: li_f_0
+2024-12-04 10:06:35,549 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,549 - INFO - task UUID: 80043b93-039c-4d5a-abcb-84b8f25f7abb...
+2024-12-04 10:06:35,550 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,550 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,550 - INFO - number of supporting files: 2
+2024-12-04 10:06:35,550 - INFO - supporting data file UUID: 19cf5a4d-e90f-4ab1-a062-b20089724a63.
+2024-12-04 10:06:35,550 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz.
+2024-12-04 10:06:35,551 - INFO - assuming fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz is an FCIDUMP file.
+2024-12-04 10:06:35,560 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,561 - INFO - instance_data_object_uuid 19cf5a4d-e90f-4ab1-a062-b20089724a63 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,561 - INFO - supporting data file UUID: e04452b6-2617-4dd7-a493-1d3e5e02639a.
+2024-12-04 10:06:35,561 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk.
+2024-12-04 10:06:35,561 - INFO - assuming li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:35,561 - INFO - task UUID: 0485949f-722c-49ee-a748-eec54801f021...
+2024-12-04 10:06:35,562 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,562 - INFO - number of orbitals:  110
+2024-12-04 10:06:35,562 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:35,562 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,562 - INFO - moving on ...
+2024-12-04 10:06:35,562 - INFO - task UUID: b80345ff-5df9-4fb3-86ab-0a25188b296d...
+2024-12-04 10:06:35,563 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,563 - INFO - number of orbitals:  60
+2024-12-04 10:06:35,563 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:35,563 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,563 - INFO - moving on ...
+2024-12-04 10:06:35,563 - INFO - parsing ../problem_instances/problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json
+2024-12-04 10:06:35,564 - INFO - problem_instance UUID: 9fbd9b4c-5ea9-4095-af7b-7d4491399e42
+2024-12-04 10:06:35,564 - INFO - problem_instance short name: c2_h4_0
+2024-12-04 10:06:35,564 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,564 - INFO - task UUID: 26423f2e-e3e1-4bbb-b2ff-52bdae87d65b...
+2024-12-04 10:06:35,565 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,565 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,565 - INFO - number of supporting files: 2
+2024-12-04 10:06:35,565 - INFO - supporting data file UUID: 40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.
+2024-12-04 10:06:35,565 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h4_cc-pVDZ.40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.gz.
+2024-12-04 10:06:35,565 - INFO - assuming fcidump.c2_h4_cc-pVDZ.40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.gz is an FCIDUMP file.
+2024-12-04 10:06:35,575 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,575 - INFO - instance_data_object_uuid 40035d66-75b8-4b6e-95e5-8b1a3ff1a61d is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,575 - INFO - supporting data file UUID: f563c847-e680-4452-8320-aa3b4e8aa3b7.
+2024-12-04 10:06:35,575 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h4_cc-pVDZ.f563c847-e680-4452-8320-aa3b4e8aa3b7.chk.
+2024-12-04 10:06:35,575 - INFO - assuming c2_h4_cc-pVDZ.f563c847-e680-4452-8320-aa3b4e8aa3b7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:35,575 - INFO - task UUID: 9757b7c2-d420-4ebb-8da7-38238951a5ca...
+2024-12-04 10:06:35,576 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,576 - INFO - number of orbitals:  116
+2024-12-04 10:06:35,576 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:35,576 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,576 - INFO - moving on ...
+2024-12-04 10:06:35,576 - INFO - parsing ../problem_instances/problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json
+2024-12-04 10:06:35,577 - INFO - problem_instance UUID: 0ca102a7-dad4-4d42-8c73-9acfa45378d7
+2024-12-04 10:06:35,577 - INFO - problem_instance short name: c2_h2_0
+2024-12-04 10:06:35,577 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,577 - INFO - task UUID: 2761e36e-f001-42af-8086-f507b5643ec8...
+2024-12-04 10:06:35,578 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,578 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,578 - INFO - number of supporting files: 2
+2024-12-04 10:06:35,578 - INFO - supporting data file UUID: 5b507b3d-b6fc-4e13-9586-06113819d99f.
+2024-12-04 10:06:35,578 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz.
+2024-12-04 10:06:35,578 - INFO - assuming fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz is an FCIDUMP file.
+2024-12-04 10:06:35,588 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,588 - INFO - instance_data_object_uuid 5b507b3d-b6fc-4e13-9586-06113819d99f is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,588 - INFO - supporting data file UUID: 7d37092e-ec2a-4cc0-b18a-211e358f2a3d.
+2024-12-04 10:06:35,588 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk.
+2024-12-04 10:06:35,588 - INFO - assuming c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:35,588 - INFO - task UUID: b1352b0c-aa96-4f58-a0e2-356d3c43c8a1...
+2024-12-04 10:06:35,589 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,590 - INFO - number of orbitals:  88
+2024-12-04 10:06:35,590 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:35,590 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,590 - INFO - moving on ...
+2024-12-04 10:06:35,590 - INFO - parsing ../problem_instances/problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json
+2024-12-04 10:06:35,590 - INFO - problem_instance UUID: 3301a356-21a9-472b-8021-f02f4d2c9eec
+2024-12-04 10:06:35,590 - INFO - problem_instance short name: li2_0
+2024-12-04 10:06:35,590 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,590 - INFO - task UUID: e7d3b8bd-ff6c-44f6-8a9e-b9b75396cee0...
+2024-12-04 10:06:35,591 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,591 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,591 - INFO - number of supporting files: 2
+2024-12-04 10:06:35,591 - INFO - supporting data file UUID: 243670ee-2d2e-4d90-abc1-16938a04a80b.
+2024-12-04 10:06:35,591 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz.
+2024-12-04 10:06:35,591 - INFO - assuming fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz is an FCIDUMP file.
+2024-12-04 10:06:35,600 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,600 - INFO - instance_data_object_uuid 243670ee-2d2e-4d90-abc1-16938a04a80b is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,601 - INFO - supporting data file UUID: 948cb44e-e229-4be7-ba48-8ee73e042a6a.
+2024-12-04 10:06:35,601 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk.
+2024-12-04 10:06:35,601 - INFO - assuming li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:35,601 - INFO - task UUID: aaa24a30-ade6-44a6-b6aa-51bf54c31eef...
+2024-12-04 10:06:35,602 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,602 - INFO - number of orbitals:  110
+2024-12-04 10:06:35,602 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:35,602 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,602 - INFO - moving on ...
+2024-12-04 10:06:35,602 - INFO - task UUID: 410cd417-988a-4f7f-99ad-93dda7eacdcb...
+2024-12-04 10:06:35,603 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,603 - INFO - number of orbitals:  60
+2024-12-04 10:06:35,603 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:35,603 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,603 - INFO - moving on ...
+2024-12-04 10:06:35,603 - INFO - parsing ../problem_instances/problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json
+2024-12-04 10:06:35,603 - INFO - problem_instance UUID: 68f1a091-8652-4095-ba31-56f0e02e27d3
+2024-12-04 10:06:35,603 - INFO - problem_instance short name: si_o_0
+2024-12-04 10:06:35,603 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,603 - INFO - task UUID: 88a6b9fd-e159-4059-9ee5-ba718fd624dc...
+2024-12-04 10:06:35,604 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,604 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,605 - INFO - number of supporting files: 2
+2024-12-04 10:06:35,605 - INFO - supporting data file UUID: ab244b36-ab52-4cce-b50a-2b04d8c548e7.
+2024-12-04 10:06:35,605 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz.
+2024-12-04 10:06:35,605 - INFO - assuming fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz is an FCIDUMP file.
+2024-12-04 10:06:35,615 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,615 - INFO - instance_data_object_uuid ab244b36-ab52-4cce-b50a-2b04d8c548e7 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,615 - INFO - supporting data file UUID: c2098b79-b369-4b4b-be59-d4e3953debbd.
+2024-12-04 10:06:35,615 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk.
+2024-12-04 10:06:35,615 - INFO - assuming si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:35,615 - INFO - task UUID: cca08104-f5f6-407f-9c62-faadc8f29bec...
+2024-12-04 10:06:35,616 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,616 - INFO - number of orbitals:  114
+2024-12-04 10:06:35,616 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:35,616 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,617 - INFO - moving on ...
+2024-12-04 10:06:35,617 - INFO - task UUID: 8aa559b0-3aae-4850-a2d7-14e037ce26c0...
+2024-12-04 10:06:35,617 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,618 - INFO - number of orbitals:  64
+2024-12-04 10:06:35,618 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:35,618 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,618 - INFO - moving on ...
+2024-12-04 10:06:35,618 - INFO - parsing ../problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
+2024-12-04 10:06:35,618 - INFO - problem_instance UUID: dc8bdc56-5ebd-4996-6b81-81b1a06d8c76
+2024-12-04 10:06:35,618 - INFO - problem_instance short name: blue_dimer
+2024-12-04 10:06:35,618 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,618 - INFO - task UUID: 9da97ef6-4bad-4c82-8576-9b8e539a7ba8...
+2024-12-04 10:06:35,618 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,618 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,618 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,619 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,620 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,620 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,620 - INFO - supporting data file UUID: 46967cfc-d867-40e8-bef0-9655c46cef29.
+2024-12-04 10:06:35,620 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz.
+2024-12-04 10:06:35,620 - INFO - assuming fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz is an FCIDUMP file.
+2024-12-04 10:06:35,630 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,631 - INFO - instance_data_object_uuid 46967cfc-d867-40e8-bef0-9655c46cef29 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,631 - INFO - task UUID: f20db1b1-86e3-4ddf-96ff-a6d37f331935...
+2024-12-04 10:06:35,631 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,631 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,631 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,632 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,633 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,633 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,633 - INFO - supporting data file UUID: 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.
+2024-12-04 10:06:35,633 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz.
+2024-12-04 10:06:35,633 - INFO - assuming fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz is an FCIDUMP file.
+2024-12-04 10:06:35,643 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,644 - INFO - instance_data_object_uuid 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,644 - INFO - task UUID: 742be33c-0982-4b06-b324-1d86242e28d9...
+2024-12-04 10:06:35,644 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,644 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,644 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,645 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,646 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,646 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,646 - INFO - supporting data file UUID: 7db0f859-073f-46af-9325-016a67229a4b.
+2024-12-04 10:06:35,646 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz.
+2024-12-04 10:06:35,646 - INFO - assuming fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz is an FCIDUMP file.
+2024-12-04 10:06:35,656 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,656 - INFO - instance_data_object_uuid 7db0f859-073f-46af-9325-016a67229a4b is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,656 - INFO - task UUID: 3b49563d-948a-4ecb-84a0-d3c0c2c0d217...
+2024-12-04 10:06:35,656 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,656 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,656 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,658 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,658 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,658 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,658 - INFO - supporting data file UUID: 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.
+2024-12-04 10:06:35,658 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz.
+2024-12-04 10:06:35,658 - INFO - assuming fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz is an FCIDUMP file.
+2024-12-04 10:06:35,668 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,669 - INFO - instance_data_object_uuid 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,669 - INFO - task UUID: 950da653-13ce-4cd7-95d8-5045ab03d4bc...
+2024-12-04 10:06:35,669 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,669 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,669 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,670 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,671 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,671 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,671 - INFO - supporting data file UUID: a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.
+2024-12-04 10:06:35,671 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz.
+2024-12-04 10:06:35,671 - INFO - assuming fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz is an FCIDUMP file.
+2024-12-04 10:06:35,681 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,681 - INFO - instance_data_object_uuid a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,681 - INFO - task UUID: 13821f5c-78a6-485c-9006-a17a234cde9f...
+2024-12-04 10:06:35,681 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,681 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,681 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,683 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,683 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,683 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,683 - INFO - supporting data file UUID: d9707874-28d5-48b6-824e-a2e6c8753437.
+2024-12-04 10:06:35,683 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz.
+2024-12-04 10:06:35,683 - INFO - assuming fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz is an FCIDUMP file.
+2024-12-04 10:06:35,694 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,694 - INFO - instance_data_object_uuid d9707874-28d5-48b6-824e-a2e6c8753437 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,694 - INFO - task UUID: 765594e5-44ac-41a2-89a7-f2ac03536379...
+2024-12-04 10:06:35,695 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,695 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,695 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,696 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,697 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,697 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,697 - INFO - supporting data file UUID: 727ab190-e399-4bb6-a9b3-20ae57789bac.
+2024-12-04 10:06:35,697 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz.
+2024-12-04 10:06:35,697 - INFO - assuming fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz is an FCIDUMP file.
+2024-12-04 10:06:35,707 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,708 - INFO - instance_data_object_uuid 727ab190-e399-4bb6-a9b3-20ae57789bac is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,708 - INFO - task UUID: 858b9683-fc6c-4ebe-8c33-27f0d848f24f...
+2024-12-04 10:06:35,708 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,708 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,708 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,709 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,710 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,710 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,710 - INFO - supporting data file UUID: e986eb83-6b9d-439e-85ca-a9b931eef4a2.
+2024-12-04 10:06:35,710 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz.
+2024-12-04 10:06:35,710 - INFO - assuming fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz is an FCIDUMP file.
+2024-12-04 10:06:35,720 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,721 - INFO - instance_data_object_uuid e986eb83-6b9d-439e-85ca-a9b931eef4a2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,721 - INFO - task UUID: 1a013e9f-7eab-4a1b-b486-1d9e2d99e754...
+2024-12-04 10:06:35,721 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,721 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,721 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,722 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,723 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,723 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,723 - INFO - supporting data file UUID: 6bf3207c-664b-4ed3-8e74-82b42e277234.
+2024-12-04 10:06:35,723 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz.
+2024-12-04 10:06:35,723 - INFO - assuming fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz is an FCIDUMP file.
+2024-12-04 10:06:35,734 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,734 - INFO - instance_data_object_uuid 6bf3207c-664b-4ed3-8e74-82b42e277234 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,734 - INFO - task UUID: 001a0d11-165a-49c5-a334-643023029f40...
+2024-12-04 10:06:35,734 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,734 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,734 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,735 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,736 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,736 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,736 - INFO - supporting data file UUID: fb3ecfad-6450-423e-aa58-d5cddab6f0f6.
+2024-12-04 10:06:35,736 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz.
+2024-12-04 10:06:35,736 - INFO - assuming fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz is an FCIDUMP file.
+2024-12-04 10:06:35,747 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,747 - INFO - instance_data_object_uuid fb3ecfad-6450-423e-aa58-d5cddab6f0f6 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,747 - INFO - task UUID: 1c9508e3-b9fe-44f1-ae58-c6339ef43f47...
+2024-12-04 10:06:35,747 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,747 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,747 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,748 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,749 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,749 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,749 - INFO - supporting data file UUID: dc406285-bac1-4b99-afbf-06728b7d699b.
+2024-12-04 10:06:35,749 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz.
+2024-12-04 10:06:35,749 - INFO - assuming fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz is an FCIDUMP file.
+2024-12-04 10:06:35,760 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,760 - INFO - instance_data_object_uuid dc406285-bac1-4b99-afbf-06728b7d699b is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,761 - INFO - task UUID: 6713517a-ab65-4381-aae1-0839dcd6c1a0...
+2024-12-04 10:06:35,761 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,761 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,761 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,762 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,763 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,763 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,763 - INFO - supporting data file UUID: af9d6a83-7898-4c13-80eb-a83a533ebf2d.
+2024-12-04 10:06:35,763 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz.
+2024-12-04 10:06:35,763 - INFO - assuming fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz is an FCIDUMP file.
+2024-12-04 10:06:35,774 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,774 - INFO - instance_data_object_uuid af9d6a83-7898-4c13-80eb-a83a533ebf2d is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,774 - INFO - parsing ../problem_instances/problem_instance.benzene.f377cc27-366a-45af-b45a-c8478e4b6199.json
+2024-12-04 10:06:35,774 - INFO - problem_instance UUID: f377cc27-366a-45af-b45a-c8478e4b6199
+2024-12-04 10:06:35,774 - INFO - problem_instance short name: benzene
+2024-12-04 10:06:35,774 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,774 - INFO - task UUID: b86457a4-abf4-43c9-9c08-2397e95b7c0f...
+2024-12-04 10:06:35,775 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,775 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,775 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,776 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,776 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,777 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,777 - INFO - supporting data file UUID: 4c655f65-1899-469c-975a-a3caec750697.
+2024-12-04 10:06:35,777 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz.
+2024-12-04 10:06:35,777 - INFO - assuming FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz is an FCIDUMP file.
+2024-12-04 10:06:35,787 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,788 - INFO - instance_data_object_uuid 4c655f65-1899-469c-975a-a3caec750697 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,788 - INFO - task UUID: 7148b36a-0571-4a41-9239-19a97339f68a...
+2024-12-04 10:06:35,788 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,788 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,788 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,789 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,790 - INFO - number of orbitals:  108
+2024-12-04 10:06:35,790 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:35,790 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,790 - INFO - moving on ...
+2024-12-04 10:06:35,790 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
+2024-12-04 10:06:35,790 - INFO - problem_instance UUID: 766ba2da-e72a-4e03-a739-f97269026fc4
+2024-12-04 10:06:35,791 - INFO - problem_instance short name: planted_solution_0011
+2024-12-04 10:06:35,791 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,791 - INFO - task UUID: 0021e256-8e13-42db-839d-e9155e8af82c...
+2024-12-04 10:06:35,792 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,792 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,792 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,792 - INFO - supporting data file UUID: befcf6f0-cfcb-49b7-b661-de48ad8a44c8.
+2024-12-04 10:06:35,792 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz.
+2024-12-04 10:06:35,792 - INFO - assuming fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz is an FCIDUMP file.
+2024-12-04 10:06:35,804 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,805 - INFO - instance_data_object_uuid befcf6f0-cfcb-49b7-b661-de48ad8a44c8 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,805 - INFO - parsing ../problem_instances/problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
+2024-12-04 10:06:35,805 - INFO - problem_instance UUID: cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8
+2024-12-04 10:06:35,805 - INFO - problem_instance short name: mn_mono
+2024-12-04 10:06:35,805 - INFO - contains 8 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,805 - INFO - task UUID: de3ea361-c2d3-4ab6-add4-ccd43cea6aa8...
+2024-12-04 10:06:35,805 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,805 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,806 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,807 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,808 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,808 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,808 - INFO - supporting data file UUID: 68af0b80-3d27-4aba-84f9-bcdd30a9255b.
+2024-12-04 10:06:35,808 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz.
+2024-12-04 10:06:35,808 - INFO - assuming fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz is an FCIDUMP file.
+2024-12-04 10:06:35,820 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,821 - INFO - instance_data_object_uuid 68af0b80-3d27-4aba-84f9-bcdd30a9255b is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,821 - INFO - task UUID: 6c39d3a7-c71a-4049-a8c7-3a3a4b61d8da...
+2024-12-04 10:06:35,821 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,821 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,821 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,823 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,823 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,823 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,823 - INFO - supporting data file UUID: 28a7820f-63fe-4920-aeec-a7ffe7e55d83.
+2024-12-04 10:06:35,823 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz.
+2024-12-04 10:06:35,824 - INFO - assuming fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz is an FCIDUMP file.
+2024-12-04 10:06:35,834 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,834 - INFO - instance_data_object_uuid 28a7820f-63fe-4920-aeec-a7ffe7e55d83 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,834 - INFO - task UUID: 1ade03f3-06b1-4e95-b271-fea5a6343829...
+2024-12-04 10:06:35,834 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,835 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,835 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,836 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,836 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,837 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,837 - INFO - supporting data file UUID: f738fcd6-7ddc-4d70-8ff9-4019e3718b04.
+2024-12-04 10:06:35,837 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz.
+2024-12-04 10:06:35,837 - INFO - assuming fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz is an FCIDUMP file.
+2024-12-04 10:06:35,847 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,848 - INFO - instance_data_object_uuid f738fcd6-7ddc-4d70-8ff9-4019e3718b04 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,848 - INFO - task UUID: ff0da1e2-2c76-4589-aefa-c13bb1a1ef8f...
+2024-12-04 10:06:35,848 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,848 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,848 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,849 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,850 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,850 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,850 - INFO - supporting data file UUID: 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.
+2024-12-04 10:06:35,850 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz.
+2024-12-04 10:06:35,850 - INFO - assuming fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz is an FCIDUMP file.
+2024-12-04 10:06:35,860 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,861 - INFO - instance_data_object_uuid 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,861 - INFO - task UUID: a9c90f98-6557-44d2-9ca0-0c9122f4080c...
+2024-12-04 10:06:35,861 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,861 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,861 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,862 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,863 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,863 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,863 - INFO - supporting data file UUID: 027490ba-34f9-4340-89ab-27fd110d2821.
+2024-12-04 10:06:35,863 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz.
+2024-12-04 10:06:35,863 - INFO - assuming fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz is an FCIDUMP file.
+2024-12-04 10:06:35,873 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,874 - INFO - instance_data_object_uuid 027490ba-34f9-4340-89ab-27fd110d2821 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,874 - INFO - task UUID: a16168e2-98cd-430d-a180-84f64b4d5e75...
+2024-12-04 10:06:35,874 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,874 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,874 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,875 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,876 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,876 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,876 - INFO - supporting data file UUID: bae2da57-6a69-483e-95bc-b77f72ebfba8.
+2024-12-04 10:06:35,876 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz.
+2024-12-04 10:06:35,876 - INFO - assuming fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz is an FCIDUMP file.
+2024-12-04 10:06:35,886 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,886 - INFO - instance_data_object_uuid bae2da57-6a69-483e-95bc-b77f72ebfba8 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,886 - INFO - task UUID: 590c2f0b-964b-4d09-96ad-101a9be59cab...
+2024-12-04 10:06:35,887 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,887 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,887 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,888 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,888 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,888 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,889 - INFO - supporting data file UUID: 72343006-774e-4192-b481-fa840ed25573.
+2024-12-04 10:06:35,889 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz.
+2024-12-04 10:06:35,889 - INFO - assuming fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz is an FCIDUMP file.
+2024-12-04 10:06:35,899 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,899 - INFO - instance_data_object_uuid 72343006-774e-4192-b481-fa840ed25573 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,899 - INFO - task UUID: 6e617348-d0b3-4b6d-9923-ea54ba5cf751...
+2024-12-04 10:06:35,899 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,899 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,900 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,901 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,901 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,901 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,901 - INFO - supporting data file UUID: ea55abec-8253-445d-85fa-914948b5e5a5.
+2024-12-04 10:06:35,901 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz.
+2024-12-04 10:06:35,902 - INFO - assuming fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz is an FCIDUMP file.
+2024-12-04 10:06:35,911 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,912 - INFO - instance_data_object_uuid ea55abec-8253-445d-85fa-914948b5e5a5 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,912 - INFO - parsing ../problem_instances/problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json
+2024-12-04 10:06:35,912 - INFO - problem_instance UUID: f90280cc-c860-4ff1-a9ec-4841cec989f7
+2024-12-04 10:06:35,912 - INFO - problem_instance short name: c_s_0
+2024-12-04 10:06:35,912 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,912 - INFO - task UUID: 886855d3-f1a7-4004-a736-417360e81d0a...
+2024-12-04 10:06:35,913 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,914 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,914 - INFO - number of supporting files: 2
+2024-12-04 10:06:35,914 - INFO - supporting data file UUID: 1c5f7390-3d26-4730-addd-b0fbd7591169.
+2024-12-04 10:06:35,914 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz.
+2024-12-04 10:06:35,914 - INFO - assuming fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz is an FCIDUMP file.
+2024-12-04 10:06:35,923 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,924 - INFO - instance_data_object_uuid 1c5f7390-3d26-4730-addd-b0fbd7591169 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,924 - INFO - supporting data file UUID: 402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.
+2024-12-04 10:06:35,924 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk.
+2024-12-04 10:06:35,924 - INFO - assuming c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:35,924 - INFO - task UUID: 57830810-1133-4c19-9a19-30183dd86a9f...
+2024-12-04 10:06:35,925 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,925 - INFO - number of orbitals:  64
+2024-12-04 10:06:35,925 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:35,925 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,925 - INFO - moving on ...
+2024-12-04 10:06:35,925 - INFO - parsing ../problem_instances/problem_instance.cr_dimer.8ed1a800-a4c6-4bff-a6de-cb220554c42f.json
+2024-12-04 10:06:35,926 - INFO - problem_instance UUID: 8ed1a800-a4c6-4bff-a6de-cb220554c42f
+2024-12-04 10:06:35,926 - INFO - problem_instance short name: cr_dimer
+2024-12-04 10:06:35,926 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-04 10:06:35,926 - INFO - task UUID: 9030e9c9-0323-413c-a98e-aba16b180ba7...
+2024-12-04 10:06:35,926 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,926 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,926 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,927 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,927 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,928 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,928 - INFO - supporting data file UUID: 3092dd74-660d-4c7a-9d43-16d1436e084b.
+2024-12-04 10:06:35,928 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz.
+2024-12-04 10:06:35,928 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz is an FCIDUMP file.
+2024-12-04 10:06:35,938 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,938 - INFO - instance_data_object_uuid 3092dd74-660d-4c7a-9d43-16d1436e084b is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,938 - INFO - task UUID: c7c653b0-4440-4a36-a66b-8b81a9a351c7...
+2024-12-04 10:06:35,938 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,938 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,938 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,939 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,940 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,940 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,940 - INFO - supporting data file UUID: 96843098-e69d-4d1f-8a88-5b24826f7390.
+2024-12-04 10:06:35,940 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz.
+2024-12-04 10:06:35,940 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz is an FCIDUMP file.
+2024-12-04 10:06:35,950 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,950 - INFO - instance_data_object_uuid 96843098-e69d-4d1f-8a88-5b24826f7390 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,950 - INFO - task UUID: 82f35801-6276-4090-a9aa-b821d94708d4...
+2024-12-04 10:06:35,950 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,951 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,951 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,952 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,952 - INFO - number of orbitals:  68
+2024-12-04 10:06:35,952 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:35,952 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,952 - INFO - moving on ...
+2024-12-04 10:06:35,953 - INFO - task UUID: 362386c9-f0c2-483e-a64d-52208ab9bbc1...
+2024-12-04 10:06:35,953 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,953 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,953 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,954 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,954 - INFO - number of orbitals:  76
+2024-12-04 10:06:35,954 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:35,954 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,954 - INFO - moving on ...
+2024-12-04 10:06:35,954 - INFO - task UUID: 61ad4cfe-b057-4dd8-bd06-ed56347745c1...
+2024-12-04 10:06:35,954 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,954 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,955 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,955 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,956 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,956 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,956 - INFO - supporting data file UUID: cdf017c4-7c30-4274-9567-f5e55a6ba857.
+2024-12-04 10:06:35,956 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz.
+2024-12-04 10:06:35,956 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz is an FCIDUMP file.
+2024-12-04 10:06:35,966 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,967 - INFO - instance_data_object_uuid cdf017c4-7c30-4274-9567-f5e55a6ba857 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,967 - INFO - task UUID: fc25a232-d249-4e1c-a9ec-360cab33f779...
+2024-12-04 10:06:35,967 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,967 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,967 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,968 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,969 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,969 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,969 - INFO - supporting data file UUID: d9341cde-90e8-4d1e-beb2-4e40246d31ce.
+2024-12-04 10:06:35,969 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz.
+2024-12-04 10:06:35,969 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz is an FCIDUMP file.
+2024-12-04 10:06:35,980 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,980 - INFO - instance_data_object_uuid d9341cde-90e8-4d1e-beb2-4e40246d31ce is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,980 - INFO - task UUID: b99ec02f-b46a-43fe-8a87-1b3286e072d8...
+2024-12-04 10:06:35,980 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,980 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,980 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,982 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,982 - INFO - number of orbitals:  68
+2024-12-04 10:06:35,982 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:35,982 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,982 - INFO - moving on ...
+2024-12-04 10:06:35,982 - INFO - task UUID: 8874bf11-f594-41df-b8a0-d2a7441904a1...
+2024-12-04 10:06:35,982 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,982 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,983 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,984 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,984 - INFO - number of orbitals:  76
+2024-12-04 10:06:35,984 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:35,984 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:35,984 - INFO - moving on ...
+2024-12-04 10:06:35,984 - INFO - task UUID: 202e6184-1e7d-4c02-a82a-f588b6abf809...
+2024-12-04 10:06:35,984 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,985 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,985 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,986 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,986 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,986 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,986 - INFO - supporting data file UUID: 67acc90d-1a9e-49a7-98a1-8ca643dca272.
+2024-12-04 10:06:35,986 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz.
+2024-12-04 10:06:35,986 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz is an FCIDUMP file.
+2024-12-04 10:06:35,997 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:35,997 - INFO - instance_data_object_uuid 67acc90d-1a9e-49a7-98a1-8ca643dca272 is already in the feature database.  Skipping it!
+2024-12-04 10:06:35,997 - INFO - task UUID: 7c8f0a36-cda5-4b33-bb46-4e58a15b37a1...
+2024-12-04 10:06:35,997 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:35,997 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:35,997 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:35,999 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:35,999 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:35,999 - INFO - number of supporting files: 1
+2024-12-04 10:06:35,999 - INFO - supporting data file UUID: 01d526fb-276e-4369-85d4-66a553a1d02e.
+2024-12-04 10:06:35,999 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz.
+2024-12-04 10:06:35,999 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz is an FCIDUMP file.
+2024-12-04 10:06:36,009 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,010 - INFO - instance_data_object_uuid 01d526fb-276e-4369-85d4-66a553a1d02e is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,010 - INFO - task UUID: cbab5937-5e2f-4f3f-819e-ede8b66d7238...
+2024-12-04 10:06:36,010 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,010 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,010 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,011 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,012 - INFO - number of orbitals:  68
+2024-12-04 10:06:36,012 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,012 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,012 - INFO - moving on ...
+2024-12-04 10:06:36,012 - INFO - task UUID: c28e09e1-5983-42f7-9ecb-b271438ebcc8...
+2024-12-04 10:06:36,012 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,012 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,012 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,013 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,014 - INFO - number of orbitals:  76
+2024-12-04 10:06:36,014 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,014 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,014 - INFO - moving on ...
+2024-12-04 10:06:36,014 - INFO - parsing ../problem_instances/problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json
+2024-12-04 10:06:36,014 - INFO - problem_instance UUID: 25fd617b-8e7f-4422-9e97-cc3f6b0d3876
+2024-12-04 10:06:36,014 - INFO - problem_instance short name: h2_c_o_0
+2024-12-04 10:06:36,014 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,014 - INFO - task UUID: d58cb72b-e144-4164-aec0-309aaef6394c...
+2024-12-04 10:06:36,015 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,015 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,015 - INFO - number of supporting files: 2
+2024-12-04 10:06:36,015 - INFO - supporting data file UUID: d3d8851e-f3df-490c-975a-467933bd9fa1.
+2024-12-04 10:06:36,015 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz.
+2024-12-04 10:06:36,015 - INFO - assuming fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz is an FCIDUMP file.
+2024-12-04 10:06:36,026 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,026 - INFO - instance_data_object_uuid d3d8851e-f3df-490c-975a-467933bd9fa1 is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,026 - INFO - supporting data file UUID: 25a78420-0b29-4de5-acdc-104aa0f0b9fb.
+2024-12-04 10:06:36,026 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk.
+2024-12-04 10:06:36,026 - INFO - assuming h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:36,026 - INFO - task UUID: ed09e1bf-40f3-4bf0-b9c7-7bb1990c5cae...
+2024-12-04 10:06:36,027 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,027 - INFO - number of orbitals:  88
+2024-12-04 10:06:36,027 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,028 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,028 - INFO - moving on ...
+2024-12-04 10:06:36,028 - INFO - parsing ../problem_instances/problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
+2024-12-04 10:06:36,028 - INFO - problem_instance UUID: 7213642b-5f16-48be-d5e5-2bc42ebb8526
+2024-12-04 10:06:36,028 - INFO - problem_instance short name: ru_mono
+2024-12-04 10:06:36,028 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,028 - INFO - task UUID: 5509795a-90ce-45d6-b03d-db956a5da5b2...
+2024-12-04 10:06:36,028 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,028 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,028 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,029 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,030 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,030 - INFO - number of supporting files: 1
+2024-12-04 10:06:36,030 - INFO - supporting data file UUID: cb60079d-5a30-4e3a-89d5-dbe95822df5e.
+2024-12-04 10:06:36,030 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz.
+2024-12-04 10:06:36,030 - INFO - assuming fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz is an FCIDUMP file.
+2024-12-04 10:06:36,040 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,040 - INFO - instance_data_object_uuid cb60079d-5a30-4e3a-89d5-dbe95822df5e is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,040 - INFO - task UUID: bc3520b5-bf25-4a43-892c-8d7e9a690fe2...
+2024-12-04 10:06:36,040 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,040 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,040 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,041 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,042 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,042 - INFO - number of supporting files: 1
+2024-12-04 10:06:36,042 - INFO - supporting data file UUID: 4811297e-a8df-4150-9d4d-376fd0c6e9cd.
+2024-12-04 10:06:36,042 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz.
+2024-12-04 10:06:36,042 - INFO - assuming fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz is an FCIDUMP file.
+2024-12-04 10:06:36,052 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,052 - INFO - instance_data_object_uuid 4811297e-a8df-4150-9d4d-376fd0c6e9cd is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,052 - INFO - task UUID: d937e005-3688-4138-9465-426798087395...
+2024-12-04 10:06:36,053 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,053 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,053 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,054 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,054 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,054 - INFO - number of supporting files: 1
+2024-12-04 10:06:36,054 - INFO - supporting data file UUID: 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.
+2024-12-04 10:06:36,055 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz.
+2024-12-04 10:06:36,055 - INFO - assuming fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz is an FCIDUMP file.
+2024-12-04 10:06:36,064 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,064 - INFO - instance_data_object_uuid 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,065 - INFO - task UUID: ace55695-1ca9-4153-8fd4-55ed6658cf8c...
+2024-12-04 10:06:36,065 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,065 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,065 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,066 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,066 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,066 - INFO - number of supporting files: 1
+2024-12-04 10:06:36,066 - INFO - supporting data file UUID: a2417602-4e97-4395-b3f0-1e29262c8053.
+2024-12-04 10:06:36,066 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz.
+2024-12-04 10:06:36,067 - INFO - assuming fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz is an FCIDUMP file.
+2024-12-04 10:06:36,078 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,078 - INFO - instance_data_object_uuid a2417602-4e97-4395-b3f0-1e29262c8053 is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,078 - INFO - task UUID: dab492c3-27fe-4ac3-8c98-de2563caf66c...
+2024-12-04 10:06:36,078 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,078 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,078 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,080 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,080 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,080 - INFO - number of supporting files: 1
+2024-12-04 10:06:36,080 - INFO - supporting data file UUID: 51f7d629-9a0e-4688-8562-59a5f0c0a404.
+2024-12-04 10:06:36,080 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz.
+2024-12-04 10:06:36,080 - INFO - assuming fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz is an FCIDUMP file.
+2024-12-04 10:06:36,092 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,092 - INFO - instance_data_object_uuid 51f7d629-9a0e-4688-8562-59a5f0c0a404 is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,092 - INFO - task UUID: a475af8e-cb0b-4533-906d-a6b8eda313e7...
+2024-12-04 10:06:36,092 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,092 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,092 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,093 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,094 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,094 - INFO - number of supporting files: 1
+2024-12-04 10:06:36,094 - INFO - supporting data file UUID: 7be1766a-b3f7-4779-9a69-f4358645831b.
+2024-12-04 10:06:36,094 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz.
+2024-12-04 10:06:36,094 - INFO - assuming fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz is an FCIDUMP file.
+2024-12-04 10:06:36,105 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,105 - INFO - instance_data_object_uuid 7be1766a-b3f7-4779-9a69-f4358645831b is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,105 - INFO - parsing ../problem_instances/problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json
+2024-12-04 10:06:36,106 - INFO - problem_instance UUID: cc7044d7-28e0-4fe2-bd6b-c9c758da4776
+2024-12-04 10:06:36,106 - INFO - problem_instance short name: h2_o2_0
+2024-12-04 10:06:36,106 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,106 - INFO - task UUID: 85743547-31ba-48ff-b854-220e4b9b620f...
+2024-12-04 10:06:36,107 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,107 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,107 - INFO - number of supporting files: 2
+2024-12-04 10:06:36,107 - INFO - supporting data file UUID: 459b2739-8810-4cd9-82c4-4285c36a0193.
+2024-12-04 10:06:36,107 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz.
+2024-12-04 10:06:36,107 - INFO - assuming fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz is an FCIDUMP file.
+2024-12-04 10:06:36,118 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,118 - INFO - instance_data_object_uuid 459b2739-8810-4cd9-82c4-4285c36a0193 is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,118 - INFO - supporting data file UUID: ba9db214-256b-4302-9fc3-53c07a2a38f7.
+2024-12-04 10:06:36,118 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk.
+2024-12-04 10:06:36,118 - INFO - assuming h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:36,118 - INFO - task UUID: ae328238-7f54-43e2-bf9a-01c60563e578...
+2024-12-04 10:06:36,120 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,120 - INFO - number of orbitals:  88
+2024-12-04 10:06:36,120 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,120 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,120 - INFO - moving on ...
+2024-12-04 10:06:36,120 - INFO - parsing ../problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json
+2024-12-04 10:06:36,120 - INFO - problem_instance UUID: b1c5ac4e-9b94-4e89-9557-da2026933172
+2024-12-04 10:06:36,120 - INFO - problem_instance short name: c2_h6_0
+2024-12-04 10:06:36,120 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,120 - INFO - task UUID: 15a25e30-cba9-4f63-80a6-ef95a8c79d41...
+2024-12-04 10:06:36,121 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,121 - INFO - number of orbitals:  58
+2024-12-04 10:06:36,122 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,122 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,122 - INFO - moving on ...
+2024-12-04 10:06:36,122 - INFO - parsing ../problem_instances/problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json
+2024-12-04 10:06:36,122 - INFO - problem_instance UUID: bcc86483-2a7e-4271-b6fc-238ef5e682f6
+2024-12-04 10:06:36,122 - INFO - problem_instance short name: VO_0
+2024-12-04 10:06:36,122 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,122 - INFO - task UUID: 63c089b2-1940-4301-89d6-93ecc98c07f1...
+2024-12-04 10:06:36,123 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,123 - INFO - number of orbitals:  76
+2024-12-04 10:06:36,123 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,123 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,123 - INFO - moving on ...
+2024-12-04 10:06:36,123 - INFO - parsing ../problem_instances/problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json
+2024-12-04 10:06:36,123 - INFO - problem_instance UUID: 892e3341-7186-44c6-9a1a-20f270ddc8b8
+2024-12-04 10:06:36,123 - INFO - problem_instance short name: h_f_0
+2024-12-04 10:06:36,123 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,123 - INFO - task UUID: b59bd259-4941-4cec-bca5-e2795c35d8e0...
+2024-12-04 10:06:36,124 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,124 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,125 - INFO - number of supporting files: 2
+2024-12-04 10:06:36,125 - INFO - supporting data file UUID: b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.
+2024-12-04 10:06:36,125 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz.
+2024-12-04 10:06:36,125 - INFO - assuming fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz is an FCIDUMP file.
+2024-12-04 10:06:36,135 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,135 - INFO - instance_data_object_uuid b93a2eeb-79c3-4f98-8919-f5e0aaedcea7 is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,135 - INFO - supporting data file UUID: 3bb657ac-2131-4ee7-9859-9e4ff876245a.
+2024-12-04 10:06:36,135 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk.
+2024-12-04 10:06:36,135 - INFO - assuming h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:36,135 - INFO - task UUID: 9e3c577f-a25d-42f5-a809-61dfb63a52de...
+2024-12-04 10:06:36,136 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,137 - INFO - number of orbitals:  85
+2024-12-04 10:06:36,137 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,137 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,137 - INFO - moving on ...
+2024-12-04 10:06:36,137 - INFO - task UUID: daa86ad6-bda9-4d47-a50d-4ec34801bd82...
+2024-12-04 10:06:36,138 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,138 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,138 - INFO - number of supporting files: 2
+2024-12-04 10:06:36,138 - INFO - supporting data file UUID: 819ffa8e-51ee-4e78-aa07-17686d7a9488.
+2024-12-04 10:06:36,138 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.gz.
+2024-12-04 10:06:36,138 - INFO - assuming fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.gz is an FCIDUMP file.
+2024-12-04 10:06:36,148 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,149 - INFO - instance_data_object_uuid 819ffa8e-51ee-4e78-aa07-17686d7a9488 is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,149 - INFO - supporting data file UUID: 7369a736-b751-4ace-a057-7f6a07194ffa.
+2024-12-04 10:06:36,149 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVTZ.7369a736-b751-4ace-a057-7f6a07194ffa.chk.
+2024-12-04 10:06:36,149 - INFO - assuming h_f_cc-pVTZ.7369a736-b751-4ace-a057-7f6a07194ffa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:36,149 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
+2024-12-04 10:06:36,149 - INFO - problem_instance UUID: 8db449b1-265b-4a66-b965-a2b4833a88d1
+2024-12-04 10:06:36,149 - INFO - problem_instance short name: planted_solution_0009
+2024-12-04 10:06:36,149 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,149 - INFO - task UUID: 8f373cb0-952d-48c6-a871-8a10e52e7c19...
+2024-12-04 10:06:36,150 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,151 - INFO - number of orbitals:  69
+2024-12-04 10:06:36,151 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,151 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,151 - INFO - moving on ...
+2024-12-04 10:06:36,151 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
+2024-12-04 10:06:36,151 - INFO - problem_instance UUID: 00043d56-ed63-4266-907c-99c95c51b9db
+2024-12-04 10:06:36,151 - INFO - problem_instance short name: planted_solution_0002
+2024-12-04 10:06:36,151 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,151 - INFO - task UUID: 0deae366-42de-4081-914d-db85c6b47168...
+2024-12-04 10:06:36,152 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,152 - INFO - number of orbitals:  69
+2024-12-04 10:06:36,152 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,152 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,152 - INFO - moving on ...
+2024-12-04 10:06:36,152 - INFO - parsing ../problem_instances/problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json
+2024-12-04 10:06:36,152 - INFO - problem_instance UUID: 208f2e50-2b56-4e72-815a-cba5cec1264c
+2024-12-04 10:06:36,152 - INFO - problem_instance short name: h2_s_0
+2024-12-04 10:06:36,152 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,152 - INFO - task UUID: f2f09d9f-8328-4d4a-ba91-089f9e56bf0d...
+2024-12-04 10:06:36,154 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,154 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,154 - INFO - number of supporting files: 2
+2024-12-04 10:06:36,154 - INFO - supporting data file UUID: 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.
+2024-12-04 10:06:36,154 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz.
+2024-12-04 10:06:36,154 - INFO - assuming fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz is an FCIDUMP file.
+2024-12-04 10:06:36,165 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,165 - INFO - instance_data_object_uuid 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9 is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,166 - INFO - supporting data file UUID: b28fc567-776a-49e9-b537-f885125f2e41.
+2024-12-04 10:06:36,166 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk.
+2024-12-04 10:06:36,166 - INFO - assuming h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:36,166 - INFO - task UUID: 3d5186f9-82b3-4de0-9bc1-242d7bdb678a...
+2024-12-04 10:06:36,167 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,167 - INFO - number of orbitals:  119
+2024-12-04 10:06:36,167 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,167 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,167 - INFO - moving on ...
+2024-12-04 10:06:36,167 - INFO - task UUID: ec0baf59-05f5-49df-b5e5-8f887d822a10...
+2024-12-04 10:06:36,168 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,168 - INFO - number of orbitals:  62
+2024-12-04 10:06:36,169 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,169 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,169 - INFO - moving on ...
+2024-12-04 10:06:36,169 - INFO - parsing ../problem_instances/problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json
+2024-12-04 10:06:36,169 - INFO - problem_instance UUID: 11c8be98-d9c9-40ea-8d88-ea8c555028f6
+2024-12-04 10:06:36,169 - INFO - problem_instance short name: Mn_1
+2024-12-04 10:06:36,169 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,169 - INFO - task UUID: 9d82f7d4-165d-4499-8add-361a770d1d44...
+2024-12-04 10:06:36,170 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,170 - INFO - number of orbitals:  54
+2024-12-04 10:06:36,170 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,170 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,170 - INFO - moving on ...
+2024-12-04 10:06:36,170 - INFO - task UUID: 29eecba9-3d4d-4672-8b19-475f53b2f1be...
+2024-12-04 10:06:36,171 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,171 - INFO - number of orbitals:  88
+2024-12-04 10:06:36,171 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,171 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,172 - INFO - moving on ...
+2024-12-04 10:06:36,172 - INFO - parsing ../problem_instances/problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json
+2024-12-04 10:06:36,172 - INFO - problem_instance UUID: ea2e13c5-6d80-466e-bd6b-6289e10ed82b
+2024-12-04 10:06:36,172 - INFO - problem_instance short name: h_o_cl_0
+2024-12-04 10:06:36,172 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,172 - INFO - task UUID: bd44e482-057d-42c3-a052-cbd952fa8025...
+2024-12-04 10:06:36,173 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,173 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,173 - INFO - number of supporting files: 2
+2024-12-04 10:06:36,173 - INFO - supporting data file UUID: 95dec49b-7d4e-4889-9e31-97e21db7b329.
+2024-12-04 10:06:36,173 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz.
+2024-12-04 10:06:36,173 - INFO - assuming fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz is an FCIDUMP file.
+2024-12-04 10:06:36,183 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,183 - INFO - instance_data_object_uuid 95dec49b-7d4e-4889-9e31-97e21db7b329 is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,183 - INFO - supporting data file UUID: aa593c42-1dff-4302-b3f6-85eb6945f108.
+2024-12-04 10:06:36,183 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk.
+2024-12-04 10:06:36,183 - INFO - assuming h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:36,183 - INFO - task UUID: fea4b4a2-64a1-45c3-a760-83aec702bdca...
+2024-12-04 10:06:36,184 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,184 - INFO - number of orbitals:  78
+2024-12-04 10:06:36,184 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,184 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,184 - INFO - moving on ...
+2024-12-04 10:06:36,184 - INFO - parsing ../problem_instances/problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json
+2024-12-04 10:06:36,185 - INFO - problem_instance UUID: 13c7144d-047e-4431-8d02-0b1d14c0526b
+2024-12-04 10:06:36,185 - INFO - problem_instance short name: si_h4_0
+2024-12-04 10:06:36,185 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,185 - INFO - task UUID: 2eaee11d-c1a0-4d2b-b29b-a38e658572f2...
+2024-12-04 10:06:36,186 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,186 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,186 - INFO - number of supporting files: 2
+2024-12-04 10:06:36,186 - INFO - supporting data file UUID: c37edb04-5163-4d5c-a54e-df5887f0d82e.
+2024-12-04 10:06:36,186 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz.
+2024-12-04 10:06:36,186 - INFO - assuming fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz is an FCIDUMP file.
+2024-12-04 10:06:36,196 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,196 - INFO - instance_data_object_uuid c37edb04-5163-4d5c-a54e-df5887f0d82e is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,196 - INFO - supporting data file UUID: de9aba1e-5c4d-4372-8895-d1495c7af8fa.
+2024-12-04 10:06:36,196 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk.
+2024-12-04 10:06:36,196 - INFO - assuming si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:36,196 - INFO - task UUID: 6ca72d49-425b-43f3-96e7-4067bacd0596...
+2024-12-04 10:06:36,197 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,198 - INFO - number of orbitals:  90
+2024-12-04 10:06:36,198 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,198 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,198 - INFO - moving on ...
+2024-12-04 10:06:36,198 - INFO - parsing ../problem_instances/problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json
+2024-12-04 10:06:36,198 - INFO - problem_instance UUID: 6d355019-13aa-41fc-a530-31d5f968ba22
+2024-12-04 10:06:36,198 - INFO - problem_instance short name: li_h_0
+2024-12-04 10:06:36,198 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,198 - INFO - task UUID: 92917287-d937-410c-bb70-c1f34224fab7...
+2024-12-04 10:06:36,199 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,199 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,199 - INFO - number of supporting files: 2
+2024-12-04 10:06:36,199 - INFO - supporting data file UUID: 9c6f0876-5690-4391-a98c-0347d111257e.
+2024-12-04 10:06:36,199 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz.
+2024-12-04 10:06:36,199 - INFO - assuming fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz is an FCIDUMP file.
+2024-12-04 10:06:36,210 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,210 - INFO - instance_data_object_uuid 9c6f0876-5690-4391-a98c-0347d111257e is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,210 - INFO - supporting data file UUID: 0be93350-ebd5-4fd0-bbbe-029a7cc7681b.
+2024-12-04 10:06:36,210 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk.
+2024-12-04 10:06:36,210 - INFO - assuming li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:36,210 - INFO - task UUID: 13b4bdcc-1cef-419a-92b1-156febff71d4...
+2024-12-04 10:06:36,211 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,211 - INFO - number of orbitals:  85
+2024-12-04 10:06:36,211 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,212 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,212 - INFO - moving on ...
+2024-12-04 10:06:36,212 - INFO - task UUID: d15db194-aa2d-4de9-8f86-fcffeb82f38b...
+2024-12-04 10:06:36,213 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,213 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,213 - INFO - number of supporting files: 2
+2024-12-04 10:06:36,213 - INFO - supporting data file UUID: 02d12f52-ff42-4adf-99b9-acada93cb96b.
+2024-12-04 10:06:36,213 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.gz.
+2024-12-04 10:06:36,213 - INFO - assuming fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.gz is an FCIDUMP file.
+2024-12-04 10:06:36,223 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,224 - INFO - instance_data_object_uuid 02d12f52-ff42-4adf-99b9-acada93cb96b is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,224 - INFO - supporting data file UUID: 17337d1b-d2a5-4121-bf4a-d7236edd5c05.
+2024-12-04 10:06:36,224 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVTZ.17337d1b-d2a5-4121-bf4a-d7236edd5c05.chk.
+2024-12-04 10:06:36,224 - INFO - assuming li_h_cc-pVTZ.17337d1b-d2a5-4121-bf4a-d7236edd5c05.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:36,224 - INFO - parsing ../problem_instances/problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json
+2024-12-04 10:06:36,224 - INFO - problem_instance UUID: 586ce6a9-1876-459e-9b6c-be8bb1c4d1a5
+2024-12-04 10:06:36,224 - INFO - problem_instance short name: h_cl_0
+2024-12-04 10:06:36,224 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,224 - INFO - task UUID: fa3bc2a8-8067-4088-909a-2ddfa655ebfb...
+2024-12-04 10:06:36,225 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,226 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,226 - INFO - number of supporting files: 2
+2024-12-04 10:06:36,226 - INFO - supporting data file UUID: 5373214f-f344-4bdb-8840-5acf3b4c07c2.
+2024-12-04 10:06:36,226 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz.
+2024-12-04 10:06:36,226 - INFO - assuming fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz is an FCIDUMP file.
+2024-12-04 10:06:36,236 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,236 - INFO - instance_data_object_uuid 5373214f-f344-4bdb-8840-5acf3b4c07c2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,236 - INFO - supporting data file UUID: 9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.
+2024-12-04 10:06:36,236 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk.
+2024-12-04 10:06:36,236 - INFO - assuming h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:36,236 - INFO - task UUID: 8f39fc4f-91dc-4f67-ab5c-00e8ffc866c4...
+2024-12-04 10:06:36,238 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,238 - INFO - number of orbitals:  89
+2024-12-04 10:06:36,238 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,238 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,238 - INFO - moving on ...
+2024-12-04 10:06:36,238 - INFO - task UUID: f0637f33-3c53-4f01-8cf7-cfd9c6f39a51...
+2024-12-04 10:06:36,239 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,239 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,239 - INFO - number of supporting files: 2
+2024-12-04 10:06:36,239 - INFO - supporting data file UUID: 9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.
+2024-12-04 10:06:36,239 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVTZ.9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.gz.
+2024-12-04 10:06:36,239 - INFO - assuming fcidump.h_cl_cc-pVTZ.9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.gz is an FCIDUMP file.
+2024-12-04 10:06:36,249 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,250 - INFO - instance_data_object_uuid 9ef07114-7e1a-4eba-a9ac-2c71c5fd518a is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,250 - INFO - supporting data file UUID: 438599fa-dfe3-43b1-b0d9-e3d94412d2bb.
+2024-12-04 10:06:36,250 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVTZ.438599fa-dfe3-43b1-b0d9-e3d94412d2bb.chk.
+2024-12-04 10:06:36,250 - INFO - assuming h_cl_cc-pVTZ.438599fa-dfe3-43b1-b0d9-e3d94412d2bb.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:36,250 - INFO - parsing ../problem_instances/problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json
+2024-12-04 10:06:36,250 - INFO - problem_instance UUID: 2140edd4-8eb3-4270-b753-278334998e3d
+2024-12-04 10:06:36,250 - INFO - problem_instance short name: CrO_0
+2024-12-04 10:06:36,250 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,250 - INFO - task UUID: e0101b06-dfd6-4caa-8580-a9815b225204...
+2024-12-04 10:06:36,251 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,251 - INFO - number of orbitals:  76
+2024-12-04 10:06:36,251 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,251 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,251 - INFO - moving on ...
+2024-12-04 10:06:36,251 - INFO - parsing ../problem_instances/problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json
+2024-12-04 10:06:36,251 - INFO - problem_instance UUID: 05abb33d-ecea-406f-8832-31a814b26dfd
+2024-12-04 10:06:36,252 - INFO - problem_instance short name: Fe_0
+2024-12-04 10:06:36,252 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,252 - INFO - task UUID: 5b8f4746-a08b-4ec5-92e2-ce55cc2fdb75...
+2024-12-04 10:06:36,252 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,253 - INFO - number of orbitals:  54
+2024-12-04 10:06:36,253 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,253 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,253 - INFO - moving on ...
+2024-12-04 10:06:36,253 - INFO - task UUID: c63f5f9b-ee73-4887-949b-dd1e74c31874...
+2024-12-04 10:06:36,254 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,254 - INFO - number of orbitals:  88
+2024-12-04 10:06:36,254 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,254 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,254 - INFO - moving on ...
+2024-12-04 10:06:36,254 - INFO - parsing ../problem_instances/problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json
+2024-12-04 10:06:36,254 - INFO - problem_instance UUID: 18e1973e-d6cf-48d6-9ca4-c1af21ff7c98
+2024-12-04 10:06:36,254 - INFO - problem_instance short name: V_1
+2024-12-04 10:06:36,254 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,254 - INFO - task UUID: 6d0f8edd-507f-43d5-9960-9ad49532ee42...
+2024-12-04 10:06:36,255 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,255 - INFO - number of orbitals:  54
+2024-12-04 10:06:36,255 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,255 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,255 - INFO - moving on ...
+2024-12-04 10:06:36,255 - INFO - task UUID: 106deaf8-422f-4e06-bf25-6191abd6eecf...
+2024-12-04 10:06:36,256 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,256 - INFO - number of orbitals:  88
+2024-12-04 10:06:36,256 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,256 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,256 - INFO - moving on ...
+2024-12-04 10:06:36,257 - INFO - parsing ../problem_instances/problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json
+2024-12-04 10:06:36,257 - INFO - problem_instance UUID: 67f72316-2262-44fb-8c0a-e159e1cd0cf0
+2024-12-04 10:06:36,257 - INFO - problem_instance short name: Sc_0
+2024-12-04 10:06:36,257 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,257 - INFO - task UUID: fb87d637-aaab-4e8f-8898-4ecca8bd0fe0...
+2024-12-04 10:06:36,258 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,258 - INFO - number of orbitals:  54
+2024-12-04 10:06:36,258 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,258 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,258 - INFO - moving on ...
+2024-12-04 10:06:36,258 - INFO - task UUID: 96c6a0d7-8a1e-4189-a934-833b80ade346...
+2024-12-04 10:06:36,259 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,259 - INFO - number of orbitals:  135
+2024-12-04 10:06:36,259 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,259 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,259 - INFO - moving on ...
+2024-12-04 10:06:36,259 - INFO - task UUID: dc1da839-0ccc-434c-bf9c-a3874ffc3b1c...
+2024-12-04 10:06:36,260 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,260 - INFO - number of orbitals:  88
+2024-12-04 10:06:36,260 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,260 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,260 - INFO - moving on ...
+2024-12-04 10:06:36,260 - INFO - parsing ../problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json
+2024-12-04 10:06:36,260 - INFO - problem_instance UUID: 674b572a-3d6d-4418-8cc2-4755d90367ee
+2024-12-04 10:06:36,260 - INFO - problem_instance short name: h3_c_s_h_0
+2024-12-04 10:06:36,260 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,260 - INFO - task UUID: ff159145-fd97-486b-bf16-fc766b362ea3...
+2024-12-04 10:06:36,261 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,261 - INFO - number of orbitals:  52
+2024-12-04 10:06:36,261 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,262 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,262 - INFO - moving on ...
+2024-12-04 10:06:36,262 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
+2024-12-04 10:06:36,262 - INFO - problem_instance UUID: bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8
+2024-12-04 10:06:36,262 - INFO - problem_instance short name: planted_solution_0010
+2024-12-04 10:06:36,262 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,262 - INFO - task UUID: 7cc1ed5c-0dcb-4315-9e51-2ae94b5cdd02...
+2024-12-04 10:06:36,263 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,263 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,263 - INFO - number of supporting files: 1
+2024-12-04 10:06:36,263 - INFO - supporting data file UUID: eea867d0-285e-462d-94ab-15579c782be7.
+2024-12-04 10:06:36,263 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz.
+2024-12-04 10:06:36,263 - INFO - assuming fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz is an FCIDUMP file.
+2024-12-04 10:06:36,273 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,273 - INFO - instance_data_object_uuid eea867d0-285e-462d-94ab-15579c782be7 is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,273 - INFO - parsing ../problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-04 10:06:36,273 - INFO - problem_instance UUID: 0e393c20-3915-42b9-a8aa-29bf53548269
+2024-12-04 10:06:36,273 - INFO - problem_instance short name: cl2_0
+2024-12-04 10:06:36,274 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,274 - INFO - task UUID: c01649e2-8c5c-4827-a037-1ede2159e558...
+2024-12-04 10:06:36,275 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,275 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,275 - INFO - number of supporting files: 2
+2024-12-04 10:06:36,275 - INFO - supporting data file UUID: 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.
+2024-12-04 10:06:36,275 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz.
+2024-12-04 10:06:36,275 - INFO - assuming fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz is an FCIDUMP file.
+2024-12-04 10:06:36,285 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,285 - INFO - instance_data_object_uuid 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52 is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,285 - INFO - supporting data file UUID: 5277b7f4-854c-45a4-a98e-95db9b40c071.
+2024-12-04 10:06:36,285 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk.
+2024-12-04 10:06:36,285 - INFO - assuming cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:36,285 - INFO - task UUID: 214bb702-d7bc-4141-8cf3-f6979ba0f67a...
+2024-12-04 10:06:36,286 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,286 - INFO - number of orbitals:  118
+2024-12-04 10:06:36,286 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,286 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,287 - INFO - moving on ...
+2024-12-04 10:06:36,287 - INFO - task UUID: 35e4c771-0f4f-4413-b42f-132f1e606cb0...
+2024-12-04 10:06:36,287 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,288 - INFO - number of orbitals:  68
+2024-12-04 10:06:36,288 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,288 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,288 - INFO - moving on ...
+2024-12-04 10:06:36,288 - INFO - parsing ../problem_instances/problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
+2024-12-04 10:06:36,288 - INFO - problem_instance UUID: 664ec8e4-09d5-41cc-6266-ddb26219366f
+2024-12-04 10:06:36,288 - INFO - problem_instance short name: mo_n2
+2024-12-04 10:06:36,288 - INFO - contains 4 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,288 - INFO - task UUID: 00ba4917-d66a-4335-819f-43390dfc9929...
+2024-12-04 10:06:36,288 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,288 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,288 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,289 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,290 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,290 - INFO - number of supporting files: 1
+2024-12-04 10:06:36,290 - INFO - supporting data file UUID: 23aa47ca-9afe-4086-bd97-75de310e033e.
+2024-12-04 10:06:36,290 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz.
+2024-12-04 10:06:36,290 - INFO - assuming fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz is an FCIDUMP file.
+2024-12-04 10:06:36,300 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,301 - INFO - instance_data_object_uuid 23aa47ca-9afe-4086-bd97-75de310e033e is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,301 - INFO - task UUID: b9cc699a-80f8-4280-9731-23dee4d5a6a5...
+2024-12-04 10:06:36,301 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,301 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,301 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,302 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,303 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,303 - INFO - number of supporting files: 1
+2024-12-04 10:06:36,303 - INFO - supporting data file UUID: e10bd99a-435c-41cd-84f1-41bd67890fc7.
+2024-12-04 10:06:36,303 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.gz.
+2024-12-04 10:06:36,303 - INFO - assuming fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.gz is an FCIDUMP file.
+2024-12-04 10:06:36,313 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,313 - INFO - instance_data_object_uuid e10bd99a-435c-41cd-84f1-41bd67890fc7 is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,313 - INFO - task UUID: dfd78a05-437d-4667-88d7-7e2a3384b816...
+2024-12-04 10:06:36,313 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,313 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,313 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,314 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,315 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,315 - INFO - number of supporting files: 1
+2024-12-04 10:06:36,315 - INFO - supporting data file UUID: b71baf3c-d5f0-4f8d-aead-648ba69a058e.
+2024-12-04 10:06:36,315 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.gz.
+2024-12-04 10:06:36,315 - INFO - assuming fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.gz is an FCIDUMP file.
+2024-12-04 10:06:36,325 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,325 - INFO - instance_data_object_uuid b71baf3c-d5f0-4f8d-aead-648ba69a058e is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,326 - INFO - task UUID: 35c1aee4-4ef3-4e18-bc2a-377cf45e8fa1...
+2024-12-04 10:06:36,326 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,326 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,326 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,327 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,327 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,328 - INFO - number of supporting files: 1
+2024-12-04 10:06:36,328 - INFO - supporting data file UUID: 77c12db8-c32e-4f88-8552-9762a0fff763.
+2024-12-04 10:06:36,328 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz.
+2024-12-04 10:06:36,328 - INFO - assuming fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz is an FCIDUMP file.
+2024-12-04 10:06:36,338 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,339 - INFO - instance_data_object_uuid 77c12db8-c32e-4f88-8552-9762a0fff763 is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,339 - INFO - parsing ../problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json
+2024-12-04 10:06:36,339 - INFO - problem_instance UUID: e2212cdf-adef-454a-b218-05041d723c55
+2024-12-04 10:06:36,339 - INFO - problem_instance short name: MnO_0
+2024-12-04 10:06:36,339 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,339 - INFO - task UUID: f0ee8150-86e2-4f9e-ae35-95af38f3c69e...
+2024-12-04 10:06:36,340 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,340 - INFO - number of orbitals:  76
+2024-12-04 10:06:36,340 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,340 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,340 - INFO - moving on ...
+2024-12-04 10:06:36,340 - INFO - parsing ../problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-04 10:06:36,341 - INFO - problem_instance UUID: c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7
+2024-12-04 10:06:36,341 - INFO - problem_instance short name: Sc_1
+2024-12-04 10:06:36,341 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,341 - INFO - task UUID: ca6f7678-0952-4fe4-83fe-c4455a682132...
+2024-12-04 10:06:36,342 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,342 - INFO - number of orbitals:  54
+2024-12-04 10:06:36,342 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,342 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,342 - INFO - moving on ...
+2024-12-04 10:06:36,342 - INFO - task UUID: 10119019-eea2-45c9-a748-e206780c4235...
+2024-12-04 10:06:36,343 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,343 - INFO - number of orbitals:  135
+2024-12-04 10:06:36,343 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,343 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,343 - INFO - moving on ...
+2024-12-04 10:06:36,343 - INFO - task UUID: 78d5e5ba-0b2c-4cfe-92c5-f1c749150015...
+2024-12-04 10:06:36,344 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,344 - INFO - number of orbitals:  88
+2024-12-04 10:06:36,344 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,344 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,344 - INFO - moving on ...
+2024-12-04 10:06:36,344 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
+2024-12-04 10:06:36,345 - INFO - problem_instance UUID: 3d3b9e8a-7842-4ca1-bd82-eddb9804972d
+2024-12-04 10:06:36,345 - INFO - problem_instance short name: planted_solution_0001
+2024-12-04 10:06:36,345 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,345 - INFO - task UUID: be3812d3-5975-4736-8a23-96d64e50e66a...
+2024-12-04 10:06:36,346 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,346 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,346 - INFO - number of supporting files: 1
+2024-12-04 10:06:36,346 - INFO - supporting data file UUID: 3add17d8-cb86-4ae5-8474-96d272269d80.
+2024-12-04 10:06:36,346 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz.
+2024-12-04 10:06:36,346 - INFO - assuming fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz is an FCIDUMP file.
+2024-12-04 10:06:36,356 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,356 - INFO - instance_data_object_uuid 3add17d8-cb86-4ae5-8474-96d272269d80 is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,356 - INFO - parsing ../problem_instances/problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json
+2024-12-04 10:06:36,357 - INFO - problem_instance UUID: 9823b0dd-87b6-4793-9741-e8cbcf2b50c0
+2024-12-04 10:06:36,357 - INFO - problem_instance short name: Ti_1
+2024-12-04 10:06:36,357 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,357 - INFO - task UUID: 2cd76a23-0514-458a-b588-94e2d10564d3...
+2024-12-04 10:06:36,358 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,358 - INFO - number of orbitals:  54
+2024-12-04 10:06:36,358 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,358 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,358 - INFO - moving on ...
+2024-12-04 10:06:36,358 - INFO - task UUID: c7049602-5460-4277-8148-d9c66012f8f0...
+2024-12-04 10:06:36,359 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,359 - INFO - number of orbitals:  88
+2024-12-04 10:06:36,359 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,359 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,359 - INFO - moving on ...
+2024-12-04 10:06:36,359 - INFO - parsing ../problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json
+2024-12-04 10:06:36,360 - INFO - problem_instance UUID: 19cada59-64cc-466c-8809-782a4f574dcc
+2024-12-04 10:06:36,360 - INFO - problem_instance short name: be_0
+2024-12-04 10:06:36,360 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,360 - INFO - task UUID: 3fb92ecd-bcbc-43dd-9f29-aa56ea646b75...
+2024-12-04 10:06:36,361 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,361 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,361 - INFO - number of supporting files: 2
+2024-12-04 10:06:36,361 - INFO - supporting data file UUID: cc2b3628-dc13-4a95-8765-37211a995068.
+2024-12-04 10:06:36,361 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz.
+2024-12-04 10:06:36,361 - INFO - assuming fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz is an FCIDUMP file.
+2024-12-04 10:06:36,371 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,371 - INFO - instance_data_object_uuid cc2b3628-dc13-4a95-8765-37211a995068 is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,371 - INFO - supporting data file UUID: 79b642b0-4c36-4be3-813f-815ff5d4b99b.
+2024-12-04 10:06:36,371 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk.
+2024-12-04 10:06:36,372 - INFO - assuming be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:36,372 - INFO - task UUID: afdc2f74-eb52-41ae-b72a-30e5a4c07013...
+2024-12-04 10:06:36,373 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,373 - INFO - number of orbitals:  55
+2024-12-04 10:06:36,373 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,373 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,373 - INFO - moving on ...
+2024-12-04 10:06:36,373 - INFO - task UUID: 543e2ed4-a12d-495b-a246-1e4d905ad4a3...
+2024-12-04 10:06:36,374 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,374 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,374 - INFO - number of supporting files: 2
+2024-12-04 10:06:36,374 - INFO - supporting data file UUID: fdc83bd0-c9bd-47da-abee-99b743b36494.
+2024-12-04 10:06:36,374 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz.
+2024-12-04 10:06:36,374 - INFO - assuming fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz is an FCIDUMP file.
+2024-12-04 10:06:36,384 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,385 - INFO - instance_data_object_uuid fdc83bd0-c9bd-47da-abee-99b743b36494 is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,385 - INFO - supporting data file UUID: fedfefb8-56ab-4bf5-8607-fe3950fd5962.
+2024-12-04 10:06:36,385 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk.
+2024-12-04 10:06:36,385 - INFO - assuming be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:36,385 - INFO - parsing ../problem_instances/problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
+2024-12-04 10:06:36,385 - INFO - problem_instance UUID: a8895776-3583-4884-fbc7-d6f9df21a7ac
+2024-12-04 10:06:36,385 - INFO - problem_instance short name: fe_red
+2024-12-04 10:06:36,385 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,385 - INFO - task UUID: 4970c526-817f-4c04-8d7e-797526d5948d...
+2024-12-04 10:06:36,385 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,385 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,385 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,386 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,387 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,387 - INFO - number of supporting files: 1
+2024-12-04 10:06:36,387 - INFO - supporting data file UUID: 79e71b3e-6364-4972-b4b3-07841fa8ba97.
+2024-12-04 10:06:36,387 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.gz.
+2024-12-04 10:06:36,387 - INFO - assuming fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.gz is an FCIDUMP file.
+2024-12-04 10:06:36,397 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,397 - INFO - instance_data_object_uuid 79e71b3e-6364-4972-b4b3-07841fa8ba97 is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,398 - INFO - task UUID: d27fb590-4e90-4d5a-bdb8-37fbf22f528b...
+2024-12-04 10:06:36,398 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,398 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,398 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,399 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,399 - INFO - number of orbitals:  53
+2024-12-04 10:06:36,399 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,400 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,400 - INFO - moving on ...
+2024-12-04 10:06:36,400 - INFO - task UUID: a7cd2501-2f67-4fcd-b428-f6620f3596fe...
+2024-12-04 10:06:36,400 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,400 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,400 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,401 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,401 - INFO - number of orbitals:  58
+2024-12-04 10:06:36,401 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,401 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,401 - INFO - moving on ...
+2024-12-04 10:06:36,402 - INFO - task UUID: d3bcc63c-57ad-4346-8290-e36447186440...
+2024-12-04 10:06:36,402 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,402 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,402 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,403 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,403 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,403 - INFO - number of supporting files: 1
+2024-12-04 10:06:36,403 - INFO - supporting data file UUID: 379a0693-4ac3-4ff0-be33-7be3f6cad84f.
+2024-12-04 10:06:36,403 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.gz.
+2024-12-04 10:06:36,403 - INFO - assuming fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.gz is an FCIDUMP file.
+2024-12-04 10:06:36,413 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,414 - INFO - instance_data_object_uuid 379a0693-4ac3-4ff0-be33-7be3f6cad84f is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,414 - INFO - task UUID: 41907f9f-923d-49e3-80a9-519962110ae7...
+2024-12-04 10:06:36,414 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,414 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,414 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,415 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,416 - INFO - number of orbitals:  54
+2024-12-04 10:06:36,416 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,416 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,416 - INFO - moving on ...
+2024-12-04 10:06:36,416 - INFO - task UUID: ad9ceeaf-d7be-46b7-95a9-15bfd33f5022...
+2024-12-04 10:06:36,416 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,416 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,416 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,417 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,417 - INFO - number of orbitals:  55
+2024-12-04 10:06:36,417 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,417 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,418 - INFO - moving on ...
+2024-12-04 10:06:36,418 - INFO - task UUID: adecdd92-73c7-416d-90da-b7a3da7ed50b...
+2024-12-04 10:06:36,418 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,418 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,418 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,419 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,419 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,419 - INFO - number of supporting files: 1
+2024-12-04 10:06:36,419 - INFO - supporting data file UUID: e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.
+2024-12-04 10:06:36,419 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.gz.
+2024-12-04 10:06:36,419 - INFO - assuming fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.gz is an FCIDUMP file.
+2024-12-04 10:06:36,430 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,430 - INFO - instance_data_object_uuid e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,430 - INFO - task UUID: 03c70feb-49b8-4113-831a-05e3ae55c66b...
+2024-12-04 10:06:36,430 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,430 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,430 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,432 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,432 - INFO - number of orbitals:  54
+2024-12-04 10:06:36,432 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,432 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,432 - INFO - moving on ...
+2024-12-04 10:06:36,432 - INFO - task UUID: 0e936335-6370-4587-92f0-02eafaf650ed...
+2024-12-04 10:06:36,432 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,432 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,432 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,434 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,434 - INFO - number of orbitals:  55
+2024-12-04 10:06:36,434 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,434 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,434 - INFO - moving on ...
+2024-12-04 10:06:36,434 - INFO - parsing ../problem_instances/problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json
+2024-12-04 10:06:36,434 - INFO - problem_instance UUID: bc202949-d76c-4962-b937-5c12b298b8b4
+2024-12-04 10:06:36,434 - INFO - problem_instance short name: Mn_0
+2024-12-04 10:06:36,434 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,434 - INFO - task UUID: 289f5dfe-e6d5-48a3-a6ae-25088321d3c6...
+2024-12-04 10:06:36,435 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,436 - INFO - number of orbitals:  54
+2024-12-04 10:06:36,436 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,436 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,436 - INFO - moving on ...
+2024-12-04 10:06:36,436 - INFO - task UUID: 24f12fad-130e-44fc-8b07-bc26c5a3d878...
+2024-12-04 10:06:36,437 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,437 - INFO - number of orbitals:  88
+2024-12-04 10:06:36,437 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,437 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,437 - INFO - moving on ...
+2024-12-04 10:06:36,437 - INFO - parsing ../problem_instances/problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
+2024-12-04 10:06:36,437 - INFO - problem_instance UUID: 8a3787cc-d3d0-42a8-d9a9-7de2aed45208
+2024-12-04 10:06:36,438 - INFO - problem_instance short name: mo_n2_pincer
+2024-12-04 10:06:36,438 - INFO - contains 16 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,438 - INFO - task UUID: aaae8d93-cb88-41ee-8f11-c70cc9b0d7fb...
+2024-12-04 10:06:36,438 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,438 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,438 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,439 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,439 - INFO - number of orbitals:  55
+2024-12-04 10:06:36,439 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,439 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,439 - INFO - moving on ...
+2024-12-04 10:06:36,440 - INFO - task UUID: 5547bb48-fac6-4426-91ad-c4853ce421aa...
+2024-12-04 10:06:36,440 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,440 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,440 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,441 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,441 - INFO - number of orbitals:  70
+2024-12-04 10:06:36,441 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,441 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,441 - INFO - moving on ...
+2024-12-04 10:06:36,441 - INFO - task UUID: db75bf65-181b-40c2-b978-26453437c2b0...
+2024-12-04 10:06:36,441 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,442 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,442 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,443 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,443 - INFO - number of orbitals:  55
+2024-12-04 10:06:36,443 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,443 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,443 - INFO - moving on ...
+2024-12-04 10:06:36,443 - INFO - task UUID: ab482d50-9a85-48d9-aa17-83dcbb38614b...
+2024-12-04 10:06:36,443 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,443 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,443 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,444 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,445 - INFO - number of orbitals:  69
+2024-12-04 10:06:36,445 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,445 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,445 - INFO - moving on ...
+2024-12-04 10:06:36,445 - INFO - task UUID: b628f4be-582f-4f23-96eb-c8b9e0005e4a...
+2024-12-04 10:06:36,445 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,445 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,445 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,446 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,447 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,447 - INFO - number of supporting files: 1
+2024-12-04 10:06:36,447 - INFO - supporting data file UUID: 3527a125-6e74-4df9-a9ac-ebba7d8b84ff.
+2024-12-04 10:06:36,447 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz.
+2024-12-04 10:06:36,447 - INFO - assuming fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz is an FCIDUMP file.
+2024-12-04 10:06:36,457 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,457 - INFO - instance_data_object_uuid 3527a125-6e74-4df9-a9ac-ebba7d8b84ff is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,458 - INFO - task UUID: c436c481-00d1-49ec-8d0e-0a5e83a8df19...
+2024-12-04 10:06:36,458 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,458 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,458 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,459 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,459 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,460 - INFO - number of supporting files: 1
+2024-12-04 10:06:36,460 - INFO - supporting data file UUID: 7fc6d81a-8e1c-436f-ade2-93aed1dfee42.
+2024-12-04 10:06:36,460 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz.
+2024-12-04 10:06:36,460 - INFO - assuming fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz is an FCIDUMP file.
+2024-12-04 10:06:36,470 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,470 - INFO - instance_data_object_uuid 7fc6d81a-8e1c-436f-ade2-93aed1dfee42 is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,470 - INFO - task UUID: 349e9cbe-d675-411f-b6b8-be846c27902c...
+2024-12-04 10:06:36,470 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,470 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,470 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,471 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,472 - INFO - number of orbitals:  55
+2024-12-04 10:06:36,472 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,472 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,472 - INFO - moving on ...
+2024-12-04 10:06:36,472 - INFO - task UUID: 3eccbccf-e84a-44b9-b775-cef772cd84f0...
+2024-12-04 10:06:36,472 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,472 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,472 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,474 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,474 - INFO - number of orbitals:  69
+2024-12-04 10:06:36,474 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,474 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,474 - INFO - moving on ...
+2024-12-04 10:06:36,474 - INFO - task UUID: 4c240146-6b8b-4fa5-88e4-41cbd39c8ac3...
+2024-12-04 10:06:36,474 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,474 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,474 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,475 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,476 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,476 - INFO - number of supporting files: 1
+2024-12-04 10:06:36,476 - INFO - supporting data file UUID: b96f67e6-fafe-4ccd-ac6f-67afb52f3835.
+2024-12-04 10:06:36,476 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz.
+2024-12-04 10:06:36,476 - INFO - assuming fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz is an FCIDUMP file.
+2024-12-04 10:06:36,486 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,486 - INFO - instance_data_object_uuid b96f67e6-fafe-4ccd-ac6f-67afb52f3835 is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,486 - INFO - task UUID: c582e543-075c-4fa1-b189-5e7455286d82...
+2024-12-04 10:06:36,486 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,486 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,486 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,487 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,488 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,488 - INFO - number of supporting files: 1
+2024-12-04 10:06:36,488 - INFO - supporting data file UUID: 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.
+2024-12-04 10:06:36,488 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz.
+2024-12-04 10:06:36,488 - INFO - assuming fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz is an FCIDUMP file.
+2024-12-04 10:06:36,498 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,498 - INFO - instance_data_object_uuid 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4 is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,498 - INFO - task UUID: 3fa3940d-8a68-44ae-9223-7346404651e6...
+2024-12-04 10:06:36,498 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,499 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,499 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,500 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,500 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,500 - INFO - number of supporting files: 1
+2024-12-04 10:06:36,500 - INFO - supporting data file UUID: bed1771c-394c-44e6-93e3-ca41732326d2.
+2024-12-04 10:06:36,500 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz.
+2024-12-04 10:06:36,500 - INFO - assuming fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz is an FCIDUMP file.
+2024-12-04 10:06:36,510 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,511 - INFO - instance_data_object_uuid bed1771c-394c-44e6-93e3-ca41732326d2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,511 - INFO - task UUID: eadd62e9-ee3d-4193-94de-7735a529edce...
+2024-12-04 10:06:36,511 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,511 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,511 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,512 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,513 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,513 - INFO - number of supporting files: 1
+2024-12-04 10:06:36,513 - INFO - supporting data file UUID: 98016425-092d-41a4-b397-9b4b237c582a.
+2024-12-04 10:06:36,513 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz.
+2024-12-04 10:06:36,513 - INFO - assuming fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz is an FCIDUMP file.
+2024-12-04 10:06:36,523 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,524 - INFO - instance_data_object_uuid 98016425-092d-41a4-b397-9b4b237c582a is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,524 - INFO - task UUID: b900c4a3-fe87-4df7-96b7-2767ccdc1d56...
+2024-12-04 10:06:36,524 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,524 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,524 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,525 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,526 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,526 - INFO - number of supporting files: 1
+2024-12-04 10:06:36,526 - INFO - supporting data file UUID: e03635b0-a537-4a58-9f3e-c7114715e47d.
+2024-12-04 10:06:36,526 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz.
+2024-12-04 10:06:36,526 - INFO - assuming fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz is an FCIDUMP file.
+2024-12-04 10:06:36,536 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,536 - INFO - instance_data_object_uuid e03635b0-a537-4a58-9f3e-c7114715e47d is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,536 - INFO - task UUID: 7fc4c1d7-3469-40a3-9cd8-4354b6acf01d...
+2024-12-04 10:06:36,537 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,537 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,537 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,538 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,538 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,539 - INFO - number of supporting files: 1
+2024-12-04 10:06:36,539 - INFO - supporting data file UUID: f7797f63-30ab-40e0-8ca6-042c9aa932b4.
+2024-12-04 10:06:36,539 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz.
+2024-12-04 10:06:36,539 - INFO - assuming fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz is an FCIDUMP file.
+2024-12-04 10:06:36,549 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,549 - INFO - instance_data_object_uuid f7797f63-30ab-40e0-8ca6-042c9aa932b4 is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,549 - INFO - task UUID: 09b81c3d-aee1-4bc3-98ce-a72da477b108...
+2024-12-04 10:06:36,549 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,549 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,549 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,550 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,551 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,551 - INFO - number of supporting files: 1
+2024-12-04 10:06:36,551 - INFO - supporting data file UUID: e701d53e-63fe-47f1-b727-39457c9207e6.
+2024-12-04 10:06:36,551 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz.
+2024-12-04 10:06:36,551 - INFO - assuming fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz is an FCIDUMP file.
+2024-12-04 10:06:36,562 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,562 - INFO - instance_data_object_uuid e701d53e-63fe-47f1-b727-39457c9207e6 is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,562 - INFO - task UUID: 87d59f7c-e397-42dc-aa6e-00200d8697aa...
+2024-12-04 10:06:36,562 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,562 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,562 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,563 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,564 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,564 - INFO - number of supporting files: 1
+2024-12-04 10:06:36,564 - INFO - supporting data file UUID: 21abd0b3-b2cb-4a8a-812e-a8706542f429.
+2024-12-04 10:06:36,564 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz.
+2024-12-04 10:06:36,564 - INFO - assuming fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz is an FCIDUMP file.
+2024-12-04 10:06:36,574 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,575 - INFO - instance_data_object_uuid 21abd0b3-b2cb-4a8a-812e-a8706542f429 is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,575 - INFO - parsing ../problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json
+2024-12-04 10:06:36,575 - INFO - problem_instance UUID: edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76
+2024-12-04 10:06:36,575 - INFO - problem_instance short name: na2_0
+2024-12-04 10:06:36,575 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,575 - INFO - task UUID: 4fb7e994-8e7a-4acd-86d4-bb52db824cfc...
+2024-12-04 10:06:36,576 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,576 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,576 - INFO - number of supporting files: 2
+2024-12-04 10:06:36,576 - INFO - supporting data file UUID: 4ceb8edc-937e-4cb6-9e42-51b6760b2557.
+2024-12-04 10:06:36,576 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz.
+2024-12-04 10:06:36,576 - INFO - assuming fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz is an FCIDUMP file.
+2024-12-04 10:06:36,587 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,587 - INFO - instance_data_object_uuid 4ceb8edc-937e-4cb6-9e42-51b6760b2557 is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,587 - INFO - supporting data file UUID: 2014a3d7-1779-4d85-810f-ab908557987f.
+2024-12-04 10:06:36,587 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk.
+2024-12-04 10:06:36,587 - INFO - assuming na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:36,588 - INFO - task UUID: f96de7fe-5c88-4083-8c48-72bc094cccfd...
+2024-12-04 10:06:36,589 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,589 - INFO - number of orbitals:  118
+2024-12-04 10:06:36,589 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,589 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,589 - INFO - moving on ...
+2024-12-04 10:06:36,589 - INFO - task UUID: 620e9ff4-07bf-4767-9237-d39aa659b8e5...
+2024-12-04 10:06:36,590 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,590 - INFO - number of orbitals:  68
+2024-12-04 10:06:36,590 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,590 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,590 - INFO - moving on ...
+2024-12-04 10:06:36,590 - INFO - parsing ../problem_instances/problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json
+2024-12-04 10:06:36,590 - INFO - problem_instance UUID: d5c7ab73-dfc1-499e-9027-601476004107
+2024-12-04 10:06:36,590 - INFO - problem_instance short name: Cu_1
+2024-12-04 10:06:36,590 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,590 - INFO - task UUID: 5f5fee92-5821-4d38-a54a-d204660f205f...
+2024-12-04 10:06:36,591 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,592 - INFO - number of orbitals:  54
+2024-12-04 10:06:36,592 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,592 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,592 - INFO - moving on ...
+2024-12-04 10:06:36,592 - INFO - task UUID: 1c7f5399-8982-4daf-81a5-7cef4e4588cc...
+2024-12-04 10:06:36,593 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,593 - INFO - number of orbitals:  88
+2024-12-04 10:06:36,593 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,593 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,593 - INFO - moving on ...
+2024-12-04 10:06:36,593 - INFO - parsing ../problem_instances/problem_instance.ozone.9560107e-f1ad-4480-aa51-ef03edda6e19.json
+2024-12-04 10:06:36,593 - INFO - problem_instance UUID: 9560107e-f1ad-4480-aa51-ef03edda6e19
+2024-12-04 10:06:36,593 - INFO - problem_instance short name: ozone
+2024-12-04 10:06:36,593 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,593 - INFO - task UUID: 881f5275-83eb-470c-80fe-eebb7ced30e9...
+2024-12-04 10:06:36,593 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,593 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,593 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,594 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,595 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,595 - INFO - number of supporting files: 1
+2024-12-04 10:06:36,595 - INFO - supporting data file UUID: b0c72570-cf06-4ecc-ae64-52a65720c849.
+2024-12-04 10:06:36,595 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_cc-pvdz.b0c72570-cf06-4ecc-ae64-52a65720c849.gz.
+2024-12-04 10:06:36,595 - INFO - assuming FCIDUMP_g_ring_b_cc-pvdz.b0c72570-cf06-4ecc-ae64-52a65720c849.gz is an FCIDUMP file.
+2024-12-04 10:06:36,605 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,605 - INFO - instance_data_object_uuid b0c72570-cf06-4ecc-ae64-52a65720c849 is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,606 - INFO - task UUID: e0de65ed-e45e-46e0-a57b-c6ad4efbdafe...
+2024-12-04 10:06:36,606 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,606 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,606 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,607 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,608 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,608 - INFO - number of supporting files: 1
+2024-12-04 10:06:36,608 - INFO - supporting data file UUID: 598f7475-c056-4a46-8d20-5159c73e5d02.
+2024-12-04 10:06:36,608 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz.
+2024-12-04 10:06:36,608 - INFO - assuming FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz is an FCIDUMP file.
+2024-12-04 10:06:36,618 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,619 - INFO - instance_data_object_uuid 598f7475-c056-4a46-8d20-5159c73e5d02 is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,619 - INFO - task UUID: 6918e02b-1e04-40bf-a800-1c9ed100d261...
+2024-12-04 10:06:36,619 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,619 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,619 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,620 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,621 - INFO - number of orbitals:  90
+2024-12-04 10:06:36,621 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,621 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,621 - INFO - moving on ...
+2024-12-04 10:06:36,621 - INFO - task UUID: a2ad41b8-37bb-44e1-be3e-df1052952e9c...
+2024-12-04 10:06:36,621 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,621 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,621 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,622 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,623 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,623 - INFO - number of supporting files: 1
+2024-12-04 10:06:36,623 - INFO - supporting data file UUID: 1a42101c-3c00-4105-8ed3-9275bf0d18db.
+2024-12-04 10:06:36,623 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_cc-pvdz.1a42101c-3c00-4105-8ed3-9275bf0d18db.gz.
+2024-12-04 10:06:36,623 - INFO - assuming FCIDUMP_g_bent_b_cc-pvdz.1a42101c-3c00-4105-8ed3-9275bf0d18db.gz is an FCIDUMP file.
+2024-12-04 10:06:36,633 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,634 - INFO - instance_data_object_uuid 1a42101c-3c00-4105-8ed3-9275bf0d18db is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,634 - INFO - task UUID: b4968ccd-6711-4173-8f80-f16094b3e0cd...
+2024-12-04 10:06:36,634 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,634 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,634 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,635 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,636 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,636 - INFO - number of supporting files: 1
+2024-12-04 10:06:36,636 - INFO - supporting data file UUID: 93698b08-3188-4961-b551-50ac2c1e62b3.
+2024-12-04 10:06:36,636 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz.
+2024-12-04 10:06:36,636 - INFO - assuming FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz is an FCIDUMP file.
+2024-12-04 10:06:36,646 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,646 - INFO - instance_data_object_uuid 93698b08-3188-4961-b551-50ac2c1e62b3 is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,646 - INFO - task UUID: ee2925f1-a302-4c21-b33c-5cb30b10270f...
+2024-12-04 10:06:36,647 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:36,647 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:36,647 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:36,648 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,648 - INFO - number of orbitals:  90
+2024-12-04 10:06:36,648 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,648 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,648 - INFO - moving on ...
+2024-12-04 10:06:36,648 - INFO - parsing ../problem_instances/problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json
+2024-12-04 10:06:36,649 - INFO - problem_instance UUID: 8846a90e-96cb-4bc3-ad06-5388212f728e
+2024-12-04 10:06:36,649 - INFO - problem_instance short name: h_c_n_0
+2024-12-04 10:06:36,649 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,649 - INFO - task UUID: 94db0c2c-89f6-4c3d-b886-a3a6a2bdad1d...
+2024-12-04 10:06:36,650 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,650 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,650 - INFO - number of supporting files: 2
+2024-12-04 10:06:36,650 - INFO - supporting data file UUID: 8ab023ed-7cdf-49e6-87d9-369a13f2ac82.
+2024-12-04 10:06:36,650 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz.
+2024-12-04 10:06:36,650 - INFO - assuming fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz is an FCIDUMP file.
+2024-12-04 10:06:36,661 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,661 - INFO - instance_data_object_uuid 8ab023ed-7cdf-49e6-87d9-369a13f2ac82 is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,661 - INFO - supporting data file UUID: 46053168-a236-4e18-a305-965bdce3e019.
+2024-12-04 10:06:36,661 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk.
+2024-12-04 10:06:36,661 - INFO - assuming h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:36,661 - INFO - task UUID: c5ef4702-fc8d-4168-b594-8d5872fdb523...
+2024-12-04 10:06:36,663 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,663 - INFO - number of orbitals:  74
+2024-12-04 10:06:36,663 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,663 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,663 - INFO - moving on ...
+2024-12-04 10:06:36,663 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
+2024-12-04 10:06:36,663 - INFO - problem_instance UUID: b57eb979-5c09-4974-97b4-5862e109a1ae
+2024-12-04 10:06:36,663 - INFO - problem_instance short name: planted_solution_0008
+2024-12-04 10:06:36,663 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,663 - INFO - task UUID: af56de36-35aa-44b9-8eb7-b9c1e8f7d0f3...
+2024-12-04 10:06:36,664 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,664 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,664 - INFO - number of supporting files: 1
+2024-12-04 10:06:36,664 - INFO - supporting data file UUID: 44060124-8f2d-4a91-80a9-5a29f0f4f716.
+2024-12-04 10:06:36,664 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz.
+2024-12-04 10:06:36,664 - INFO - assuming fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz is an FCIDUMP file.
+2024-12-04 10:06:36,675 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,675 - INFO - instance_data_object_uuid 44060124-8f2d-4a91-80a9-5a29f0f4f716 is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,675 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
+2024-12-04 10:06:36,675 - INFO - problem_instance UUID: e0adafc5-789e-43e6-8f9e-e718da28de3a
+2024-12-04 10:06:36,675 - INFO - problem_instance short name: planted_solution_0004
+2024-12-04 10:06:36,675 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,675 - INFO - task UUID: c9809448-2f3d-40d4-858d-6288a4703af4...
+2024-12-04 10:06:36,676 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,677 - INFO - number of orbitals:  70
+2024-12-04 10:06:36,677 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,677 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,677 - INFO - moving on ...
+2024-12-04 10:06:36,677 - INFO - parsing ../problem_instances/problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json
+2024-12-04 10:06:36,677 - INFO - problem_instance UUID: d712afaf-6ec4-42d9-b5fd-1edee3ec1046
+2024-12-04 10:06:36,677 - INFO - problem_instance short name: O_1
+2024-12-04 10:06:36,677 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,677 - INFO - task UUID: 752966e5-7de7-4506-82ae-6b22cd54b1c1...
+2024-12-04 10:06:36,678 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,678 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,678 - INFO - number of supporting files: 2
+2024-12-04 10:06:36,678 - INFO - supporting data file UUID: 0767fb16-25bd-4f1c-b134-6b536191b36e.
+2024-12-04 10:06:36,679 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz.
+2024-12-04 10:06:36,679 - INFO - assuming fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz is an FCIDUMP file.
+2024-12-04 10:06:36,688 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,689 - INFO - instance_data_object_uuid 0767fb16-25bd-4f1c-b134-6b536191b36e is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,689 - INFO - supporting data file UUID: db942588-339b-4fb6-a293-f853ebb812d7.
+2024-12-04 10:06:36,689 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk.
+2024-12-04 10:06:36,689 - INFO - assuming O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:36,689 - INFO - task UUID: 64122cc6-e1bb-4c11-8d00-2189d27194f1...
+2024-12-04 10:06:36,690 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,690 - INFO - number of orbitals:  79
+2024-12-04 10:06:36,690 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,690 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,690 - INFO - moving on ...
+2024-12-04 10:06:36,690 - INFO - task UUID: f9bdbb3b-91b6-43f3-93ca-bef1e10d3835...
+2024-12-04 10:06:36,691 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,692 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,692 - INFO - number of supporting files: 2
+2024-12-04 10:06:36,692 - INFO - supporting data file UUID: ee1c9912-bca9-42fa-a90d-421e9a26c785.
+2024-12-04 10:06:36,692 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.gz.
+2024-12-04 10:06:36,692 - INFO - assuming fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.gz is an FCIDUMP file.
+2024-12-04 10:06:36,702 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,702 - INFO - instance_data_object_uuid ee1c9912-bca9-42fa-a90d-421e9a26c785 is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,702 - INFO - supporting data file UUID: b295de3f-c1ac-42ed-baf4-97cc52e0dba2.
+2024-12-04 10:06:36,702 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vtz.b295de3f-c1ac-42ed-baf4-97cc52e0dba2.chk.
+2024-12-04 10:06:36,702 - INFO - assuming O1_vtz.b295de3f-c1ac-42ed-baf4-97cc52e0dba2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:36,702 - INFO - parsing ../problem_instances/problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json
+2024-12-04 10:06:36,702 - INFO - problem_instance UUID: 162f41da-af43-427c-a8bc-ae9fa97ace95
+2024-12-04 10:06:36,702 - INFO - problem_instance short name: O_0
+2024-12-04 10:06:36,702 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,702 - INFO - task UUID: 402d5237-16a3-4eb8-8bd4-5dcf2cb14c36...
+2024-12-04 10:06:36,703 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,704 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,704 - INFO - number of supporting files: 2
+2024-12-04 10:06:36,704 - INFO - supporting data file UUID: c3e26bde-f8e2-4e34-a833-9176dc6c5d58.
+2024-12-04 10:06:36,704 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz.
+2024-12-04 10:06:36,704 - INFO - assuming fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz is an FCIDUMP file.
+2024-12-04 10:06:36,714 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,715 - INFO - instance_data_object_uuid c3e26bde-f8e2-4e34-a833-9176dc6c5d58 is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,715 - INFO - supporting data file UUID: ea4019d6-415e-4efd-8627-d973327ce19e.
+2024-12-04 10:06:36,715 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk.
+2024-12-04 10:06:36,715 - INFO - assuming O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:36,715 - INFO - task UUID: b4e88a1e-f05f-4ff7-bd91-b24a5073c6ca...
+2024-12-04 10:06:36,716 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,716 - INFO - number of orbitals:  79
+2024-12-04 10:06:36,716 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,716 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,716 - INFO - moving on ...
+2024-12-04 10:06:36,716 - INFO - task UUID: 85a3a8d6-f2c7-458c-bbc3-25fd76d9afc0...
+2024-12-04 10:06:36,717 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,718 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,718 - INFO - number of supporting files: 2
+2024-12-04 10:06:36,718 - INFO - supporting data file UUID: 1661aaae-621a-430d-990a-bcbbbe270dfb.
+2024-12-04 10:06:36,718 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.gz.
+2024-12-04 10:06:36,718 - INFO - assuming fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.gz is an FCIDUMP file.
+2024-12-04 10:06:36,728 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,728 - INFO - instance_data_object_uuid 1661aaae-621a-430d-990a-bcbbbe270dfb is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,728 - INFO - supporting data file UUID: dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.
+2024-12-04 10:06:36,728 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vtz.dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.chk.
+2024-12-04 10:06:36,728 - INFO - assuming O0_vtz.dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:36,729 - INFO - parsing ../problem_instances/problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json
+2024-12-04 10:06:36,729 - INFO - problem_instance UUID: 1c3155e0-3679-4eff-bed0-57a1082672c3
+2024-12-04 10:06:36,729 - INFO - problem_instance short name: c_o_0
+2024-12-04 10:06:36,729 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,729 - INFO - task UUID: 02588640-a5ae-48e6-b28b-f6759886ab70...
+2024-12-04 10:06:36,730 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,730 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,730 - INFO - number of supporting files: 2
+2024-12-04 10:06:36,730 - INFO - supporting data file UUID: 5de3dbbd-1d79-45c9-ac75-4140ae123baa.
+2024-12-04 10:06:36,730 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz.
+2024-12-04 10:06:36,730 - INFO - assuming fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz is an FCIDUMP file.
+2024-12-04 10:06:36,741 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,741 - INFO - instance_data_object_uuid 5de3dbbd-1d79-45c9-ac75-4140ae123baa is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,742 - INFO - supporting data file UUID: b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.
+2024-12-04 10:06:36,742 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk.
+2024-12-04 10:06:36,742 - INFO - assuming c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:36,742 - INFO - task UUID: 7ea61c79-c0e5-453b-8fd0-b176cb8821a7...
+2024-12-04 10:06:36,743 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,743 - INFO - number of orbitals:  110
+2024-12-04 10:06:36,743 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,743 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,743 - INFO - moving on ...
+2024-12-04 10:06:36,743 - INFO - task UUID: a92f6594-5ccc-4385-9cb5-8c21b4407dcf...
+2024-12-04 10:06:36,745 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,745 - INFO - number of orbitals:  60
+2024-12-04 10:06:36,745 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,745 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,745 - INFO - moving on ...
+2024-12-04 10:06:36,745 - INFO - parsing ../problem_instances/problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json
+2024-12-04 10:06:36,745 - INFO - problem_instance UUID: 33c9a058-7a67-454c-856c-2519ba55b44d
+2024-12-04 10:06:36,745 - INFO - problem_instance short name: Fe_1
+2024-12-04 10:06:36,745 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,745 - INFO - task UUID: a7e26b10-bd6b-457c-978e-9050f6529007...
+2024-12-04 10:06:36,746 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,746 - INFO - number of orbitals:  54
+2024-12-04 10:06:36,746 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,746 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,747 - INFO - moving on ...
+2024-12-04 10:06:36,747 - INFO - task UUID: 6ab8d16c-b8f3-4780-b278-dad81646ca8c...
+2024-12-04 10:06:36,747 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,748 - INFO - number of orbitals:  88
+2024-12-04 10:06:36,748 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,748 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,748 - INFO - moving on ...
+2024-12-04 10:06:36,748 - INFO - parsing ../problem_instances/problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json
+2024-12-04 10:06:36,748 - INFO - problem_instance UUID: 127cfea5-8a7d-45a0-9012-949816a0b8d9
+2024-12-04 10:06:36,748 - INFO - problem_instance short name: n_h3_0
+2024-12-04 10:06:36,748 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,748 - INFO - task UUID: 77c3a92c-066c-4043-a4a1-5e8324014d0b...
+2024-12-04 10:06:36,749 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,749 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,749 - INFO - number of supporting files: 2
+2024-12-04 10:06:36,749 - INFO - supporting data file UUID: 9820e181-088a-4b00-8a14-8cafb952ccdd.
+2024-12-04 10:06:36,749 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz.
+2024-12-04 10:06:36,750 - INFO - assuming fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz is an FCIDUMP file.
+2024-12-04 10:06:36,761 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,761 - INFO - instance_data_object_uuid 9820e181-088a-4b00-8a14-8cafb952ccdd is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,761 - INFO - supporting data file UUID: e3cda046-ae0d-47d9-b012-7f1e5f632f71.
+2024-12-04 10:06:36,761 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk.
+2024-12-04 10:06:36,761 - INFO - assuming n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:36,761 - INFO - task UUID: 1094e868-f84e-403b-9b54-50802b1cdb60...
+2024-12-04 10:06:36,762 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,763 - INFO - number of orbitals:  72
+2024-12-04 10:06:36,763 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,763 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,763 - INFO - moving on ...
+2024-12-04 10:06:36,763 - INFO - parsing ../problem_instances/problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json
+2024-12-04 10:06:36,763 - INFO - problem_instance UUID: 02a8c4e9-9d15-4742-b4cc-7f47f69da0e5
+2024-12-04 10:06:36,763 - INFO - problem_instance short name: Cr_1
+2024-12-04 10:06:36,763 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,763 - INFO - task UUID: b24b71b9-971a-4aca-9fc0-7198d16ca9ed...
+2024-12-04 10:06:36,764 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,764 - INFO - number of orbitals:  54
+2024-12-04 10:06:36,764 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,764 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,765 - INFO - moving on ...
+2024-12-04 10:06:36,765 - INFO - task UUID: e604a906-55fa-4b3f-bf17-c24a30312b84...
+2024-12-04 10:06:36,766 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,766 - INFO - number of orbitals:  135
+2024-12-04 10:06:36,766 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,766 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,766 - INFO - moving on ...
+2024-12-04 10:06:36,766 - INFO - task UUID: f4b120e9-acd0-4c7c-89e2-cc082f52f5cf...
+2024-12-04 10:06:36,767 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,767 - INFO - number of orbitals:  88
+2024-12-04 10:06:36,767 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,767 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,767 - INFO - moving on ...
+2024-12-04 10:06:36,767 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
+2024-12-04 10:06:36,767 - INFO - problem_instance UUID: 7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13
+2024-12-04 10:06:36,767 - INFO - problem_instance short name: planted_solution_0005
+2024-12-04 10:06:36,767 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,768 - INFO - task UUID: a41a284c-7baa-438e-9323-532091c7a78f...
+2024-12-04 10:06:36,768 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,769 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,769 - INFO - number of supporting files: 1
+2024-12-04 10:06:36,769 - INFO - supporting data file UUID: 0ddeaaab-a6ef-436b-8189-290afa6408ea.
+2024-12-04 10:06:36,769 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz.
+2024-12-04 10:06:36,769 - INFO - assuming fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz is an FCIDUMP file.
+2024-12-04 10:06:36,779 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,779 - INFO - instance_data_object_uuid 0ddeaaab-a6ef-436b-8189-290afa6408ea is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,779 - INFO - parsing ../problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json
+2024-12-04 10:06:36,779 - INFO - problem_instance UUID: 3987b2dd-25bc-44e2-b516-dbc3f670a9c3
+2024-12-04 10:06:36,779 - INFO - problem_instance short name: c_o2_0
+2024-12-04 10:06:36,780 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,780 - INFO - task UUID: 615c9d78-2b84-4c7b-ab6b-ba05b188f50a...
+2024-12-04 10:06:36,781 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,781 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,781 - INFO - number of supporting files: 2
+2024-12-04 10:06:36,781 - INFO - supporting data file UUID: b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.
+2024-12-04 10:06:36,781 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz.
+2024-12-04 10:06:36,781 - INFO - assuming fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz is an FCIDUMP file.
+2024-12-04 10:06:36,791 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,792 - INFO - instance_data_object_uuid b45cfaee-dd16-4f80-963d-ab0f9cc4dab5 is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,792 - INFO - supporting data file UUID: 6220544f-c707-41a9-ad9a-40ff8ecd9806.
+2024-12-04 10:06:36,792 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o2_cc-pVDZ.6220544f-c707-41a9-ad9a-40ff8ecd9806.chk.
+2024-12-04 10:06:36,792 - INFO - assuming c_o2_cc-pVDZ.6220544f-c707-41a9-ad9a-40ff8ecd9806.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:36,792 - INFO - task UUID: a091c1a1-bde2-4a83-bf58-5010f7a8e1d4...
+2024-12-04 10:06:36,793 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,793 - INFO - number of orbitals:  90
+2024-12-04 10:06:36,793 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,793 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,793 - INFO - moving on ...
+2024-12-04 10:06:36,793 - INFO - parsing ../problem_instances/problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json
+2024-12-04 10:06:36,794 - INFO - problem_instance UUID: e3e78b41-577d-4536-a63f-7e968eeb6493
+2024-12-04 10:06:36,794 - INFO - problem_instance short name: f2_0
+2024-12-04 10:06:36,794 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,794 - INFO - task UUID: 94fc2317-29af-43a1-aaec-dade9850ca27...
+2024-12-04 10:06:36,795 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,795 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,795 - INFO - number of supporting files: 2
+2024-12-04 10:06:36,795 - INFO - supporting data file UUID: ac269a87-2bc4-458e-8f4a-64f524c77044.
+2024-12-04 10:06:36,795 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz.
+2024-12-04 10:06:36,795 - INFO - assuming fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz is an FCIDUMP file.
+2024-12-04 10:06:36,805 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,806 - INFO - instance_data_object_uuid ac269a87-2bc4-458e-8f4a-64f524c77044 is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,806 - INFO - supporting data file UUID: 6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.
+2024-12-04 10:06:36,806 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk.
+2024-12-04 10:06:36,806 - INFO - assuming f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:36,806 - INFO - task UUID: fa8e83f2-cec5-4609-9b77-d713608a6b53...
+2024-12-04 10:06:36,807 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,807 - INFO - number of orbitals:  110
+2024-12-04 10:06:36,807 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,807 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,807 - INFO - moving on ...
+2024-12-04 10:06:36,807 - INFO - task UUID: 3fb371ad-c738-40ae-b9ae-80e5bce8f2ac...
+2024-12-04 10:06:36,809 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,809 - INFO - number of orbitals:  60
+2024-12-04 10:06:36,809 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,809 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,809 - INFO - moving on ...
+2024-12-04 10:06:36,809 - INFO - parsing ../problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json
+2024-12-04 10:06:36,810 - INFO - problem_instance UUID: a0a07bfe-aac2-4d61-9425-009953899b3b
+2024-12-04 10:06:36,810 - INFO - problem_instance short name: si_h2_singlet_0
+2024-12-04 10:06:36,810 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,810 - INFO - task UUID: 240f7830-f4e1-4301-b0af-ab8936851796...
+2024-12-04 10:06:36,811 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,811 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,812 - INFO - number of supporting files: 2
+2024-12-04 10:06:36,812 - INFO - supporting data file UUID: 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.
+2024-12-04 10:06:36,812 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz.
+2024-12-04 10:06:36,812 - INFO - assuming fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz is an FCIDUMP file.
+2024-12-04 10:06:36,827 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,828 - INFO - instance_data_object_uuid 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,828 - INFO - supporting data file UUID: d08c3329-01e1-46ce-b57b-25dfe315271e.
+2024-12-04 10:06:36,828 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk.
+2024-12-04 10:06:36,828 - INFO - assuming si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:36,828 - INFO - task UUID: 50de76ad-110a-4c09-836a-64cc60c87f9a...
+2024-12-04 10:06:36,830 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,830 - INFO - number of orbitals:  119
+2024-12-04 10:06:36,830 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,830 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,830 - INFO - moving on ...
+2024-12-04 10:06:36,830 - INFO - task UUID: 5e1dcd34-1373-4f34-b9df-d738a8cf4db6...
+2024-12-04 10:06:36,832 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,832 - INFO - number of orbitals:  62
+2024-12-04 10:06:36,832 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,832 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,833 - INFO - moving on ...
+2024-12-04 10:06:36,833 - INFO - parsing ../problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json
+2024-12-04 10:06:36,833 - INFO - problem_instance UUID: 7ca1486c-06a5-47c1-b8ab-eab491ffc68b
+2024-12-04 10:06:36,833 - INFO - problem_instance short name: c_h2_singlet_0
+2024-12-04 10:06:36,833 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,833 - INFO - task UUID: 5f0ac7ac-1dcc-46a6-bfa0-6e76c73a0bdd...
+2024-12-04 10:06:36,835 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,835 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,835 - INFO - number of supporting files: 2
+2024-12-04 10:06:36,835 - INFO - supporting data file UUID: 290cfb48-dbdd-4915-bbaf-b0bc69fa070c.
+2024-12-04 10:06:36,835 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz.
+2024-12-04 10:06:36,835 - INFO - assuming fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz is an FCIDUMP file.
+2024-12-04 10:06:36,847 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,847 - INFO - instance_data_object_uuid 290cfb48-dbdd-4915-bbaf-b0bc69fa070c is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,847 - INFO - supporting data file UUID: c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.
+2024-12-04 10:06:36,847 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk.
+2024-12-04 10:06:36,848 - INFO - assuming c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:36,848 - INFO - task UUID: 6a16e45d-545d-4827-9617-3c83fb323a97...
+2024-12-04 10:06:36,849 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,849 - INFO - number of orbitals:  115
+2024-12-04 10:06:36,849 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,849 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,849 - INFO - moving on ...
+2024-12-04 10:06:36,849 - INFO - task UUID: 8fa0ddcf-9b98-4144-8250-522f38c28b02...
+2024-12-04 10:06:36,850 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,850 - INFO - number of orbitals:  58
+2024-12-04 10:06:36,850 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,850 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,850 - INFO - moving on ...
+2024-12-04 10:06:36,850 - INFO - parsing ../problem_instances/problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json
+2024-12-04 10:06:36,851 - INFO - problem_instance UUID: 0c1dfb55-f021-409a-80b1-79c8c2908095
+2024-12-04 10:06:36,851 - INFO - problem_instance short name: si2_h6_0
+2024-12-04 10:06:36,851 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,851 - INFO - task UUID: 109f95c5-8561-458c-8f41-72be596b87e6...
+2024-12-04 10:06:36,852 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,852 - INFO - number of orbitals:  66
+2024-12-04 10:06:36,852 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,852 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,852 - INFO - moving on ...
+2024-12-04 10:06:36,852 - INFO - parsing ../problem_instances/problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json
+2024-12-04 10:06:36,852 - INFO - problem_instance UUID: 1d0b8322-24b3-407a-8246-07444bb020be
+2024-12-04 10:06:36,852 - INFO - problem_instance short name: s_o2_0
+2024-12-04 10:06:36,852 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,852 - INFO - task UUID: c7cd47fa-1bbd-4859-a0c8-3fd5c287c6db...
+2024-12-04 10:06:36,854 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,854 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,854 - INFO - number of supporting files: 2
+2024-12-04 10:06:36,854 - INFO - supporting data file UUID: 42f8e26e-4707-41e4-8b0a-c099a8a4145c.
+2024-12-04 10:06:36,854 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.s_o2_cc-pVDZ.42f8e26e-4707-41e4-8b0a-c099a8a4145c.gz.
+2024-12-04 10:06:36,854 - INFO - assuming fcidump.s_o2_cc-pVDZ.42f8e26e-4707-41e4-8b0a-c099a8a4145c.gz is an FCIDUMP file.
+2024-12-04 10:06:36,865 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,866 - INFO - instance_data_object_uuid 42f8e26e-4707-41e4-8b0a-c099a8a4145c is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,866 - INFO - supporting data file UUID: 8fff4715-cce7-4f70-8fda-582dc3ce714f.
+2024-12-04 10:06:36,866 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/s_o2_cc-pVDZ.8fff4715-cce7-4f70-8fda-582dc3ce714f.chk.
+2024-12-04 10:06:36,866 - INFO - assuming s_o2_cc-pVDZ.8fff4715-cce7-4f70-8fda-582dc3ce714f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:36,866 - INFO - task UUID: 84243fc5-4284-4393-bb1d-b73bf600eb26...
+2024-12-04 10:06:36,867 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,868 - INFO - number of orbitals:  94
+2024-12-04 10:06:36,868 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,868 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,868 - INFO - moving on ...
+2024-12-04 10:06:36,868 - INFO - parsing ../problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json
+2024-12-04 10:06:36,868 - INFO - problem_instance UUID: 3f141f05-532b-478d-b38a-2ae07baadc88
+2024-12-04 10:06:36,868 - INFO - problem_instance short name: na_cl_0
+2024-12-04 10:06:36,868 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,868 - INFO - task UUID: da831b60-89ce-4c01-96f9-c9f8a4512aab...
+2024-12-04 10:06:36,870 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,870 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,870 - INFO - number of supporting files: 2
+2024-12-04 10:06:36,870 - INFO - supporting data file UUID: cd31956d-bef5-4112-9959-510170644e72.
+2024-12-04 10:06:36,870 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz.
+2024-12-04 10:06:36,870 - INFO - assuming fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz is an FCIDUMP file.
+2024-12-04 10:06:36,886 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,886 - INFO - instance_data_object_uuid cd31956d-bef5-4112-9959-510170644e72 is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,886 - INFO - supporting data file UUID: 54f78447-2f62-48c7-a584-037808c4e08c.
+2024-12-04 10:06:36,887 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk.
+2024-12-04 10:06:36,887 - INFO - assuming na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:36,887 - INFO - task UUID: a2f9649f-0f47-4a5d-a6a7-b0bebc848797...
+2024-12-04 10:06:36,888 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,889 - INFO - number of orbitals:  118
+2024-12-04 10:06:36,889 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,889 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,889 - INFO - moving on ...
+2024-12-04 10:06:36,889 - INFO - task UUID: 01ec60f7-d38a-4c33-a498-659a388e10ee...
+2024-12-04 10:06:36,890 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,890 - INFO - number of orbitals:  68
+2024-12-04 10:06:36,891 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,891 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,891 - INFO - moving on ...
+2024-12-04 10:06:36,891 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
+2024-12-04 10:06:36,891 - INFO - problem_instance UUID: 3aaf0bb4-b412-4746-922a-c380b4024d00
+2024-12-04 10:06:36,891 - INFO - problem_instance short name: planted_solution_0007
+2024-12-04 10:06:36,891 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,891 - INFO - task UUID: d3c058ec-9b13-4a9a-aba0-d3f19091c47b...
+2024-12-04 10:06:36,892 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,892 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,893 - INFO - number of supporting files: 1
+2024-12-04 10:06:36,893 - INFO - supporting data file UUID: c594d63e-29c7-462a-b385-f70c6d7d8350.
+2024-12-04 10:06:36,893 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz.
+2024-12-04 10:06:36,893 - INFO - assuming fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz is an FCIDUMP file.
+2024-12-04 10:06:36,904 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,904 - INFO - instance_data_object_uuid c594d63e-29c7-462a-b385-f70c6d7d8350 is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,904 - INFO - parsing ../problem_instances/problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json
+2024-12-04 10:06:36,904 - INFO - problem_instance UUID: 9bd9cde6-6daa-441a-984e-ae1c1c051e91
+2024-12-04 10:06:36,904 - INFO - problem_instance short name: n2_0
+2024-12-04 10:06:36,904 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,904 - INFO - task UUID: b9c35349-927d-47d5-8e0c-e054bbf4e4e0...
+2024-12-04 10:06:36,906 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,906 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,906 - INFO - number of supporting files: 2
+2024-12-04 10:06:36,906 - INFO - supporting data file UUID: 60c52c22-d27a-4544-8b9c-6022507611f9.
+2024-12-04 10:06:36,906 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz.
+2024-12-04 10:06:36,906 - INFO - assuming fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz is an FCIDUMP file.
+2024-12-04 10:06:36,917 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,917 - INFO - instance_data_object_uuid 60c52c22-d27a-4544-8b9c-6022507611f9 is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,917 - INFO - supporting data file UUID: a107e4ce-0b43-437a-8c59-c2c249d1798d.
+2024-12-04 10:06:36,917 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk.
+2024-12-04 10:06:36,917 - INFO - assuming n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:36,917 - INFO - task UUID: 9eed79e4-b195-4474-b280-fe9166a7a241...
+2024-12-04 10:06:36,918 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,919 - INFO - number of orbitals:  110
+2024-12-04 10:06:36,919 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,919 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,919 - INFO - moving on ...
+2024-12-04 10:06:36,919 - INFO - task UUID: 666185aa-b65d-4f73-8846-ae9693388d9d...
+2024-12-04 10:06:36,920 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,920 - INFO - number of orbitals:  60
+2024-12-04 10:06:36,920 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,920 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,920 - INFO - moving on ...
+2024-12-04 10:06:36,920 - INFO - parsing ../problem_instances/problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json
+2024-12-04 10:06:36,920 - INFO - problem_instance UUID: 0b91f99e-8de5-415d-a78e-f80e45d621ca
+2024-12-04 10:06:36,920 - INFO - problem_instance short name: TiO_0
+2024-12-04 10:06:36,920 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,920 - INFO - task UUID: 84aa9e2d-18e6-4689-9274-28e89ef44080...
+2024-12-04 10:06:36,921 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,922 - INFO - number of orbitals:  76
+2024-12-04 10:06:36,922 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,922 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,922 - INFO - moving on ...
+2024-12-04 10:06:36,922 - INFO - parsing ../problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json
+2024-12-04 10:06:36,922 - INFO - problem_instance UUID: 379781b8-5732-492e-9fca-6fad3fc3692a
+2024-12-04 10:06:36,922 - INFO - problem_instance short name: c_h3_cl_0
+2024-12-04 10:06:36,922 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,922 - INFO - task UUID: 0667179a-19eb-44b9-a544-dae8793fdc3f...
+2024-12-04 10:06:36,923 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,923 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,923 - INFO - number of supporting files: 2
+2024-12-04 10:06:36,923 - INFO - supporting data file UUID: 80298b55-8915-462f-8f20-e4332c94ed41.
+2024-12-04 10:06:36,923 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h3_cl_cc-pVDZ.80298b55-8915-462f-8f20-e4332c94ed41.gz.
+2024-12-04 10:06:36,923 - INFO - assuming fcidump.c_h3_cl_cc-pVDZ.80298b55-8915-462f-8f20-e4332c94ed41.gz is an FCIDUMP file.
+2024-12-04 10:06:36,934 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,934 - INFO - instance_data_object_uuid 80298b55-8915-462f-8f20-e4332c94ed41 is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,934 - INFO - supporting data file UUID: a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.
+2024-12-04 10:06:36,934 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h3_cl_cc-pVDZ.a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.chk.
+2024-12-04 10:06:36,934 - INFO - assuming c_h3_cl_cc-pVDZ.a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:36,934 - INFO - task UUID: ae315bef-f3c6-4c84-93c5-0d8ab510ece3...
+2024-12-04 10:06:36,935 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,935 - INFO - number of orbitals:  106
+2024-12-04 10:06:36,936 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,936 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,936 - INFO - moving on ...
+2024-12-04 10:06:36,936 - INFO - parsing ../problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-04 10:06:36,936 - INFO - problem_instance UUID: 7437abf0-1394-47ce-9218-d181f1732112
+2024-12-04 10:06:36,936 - INFO - problem_instance short name: ScO_0
+2024-12-04 10:06:36,936 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,936 - INFO - task UUID: 9fa4fc3a-b0b9-4eaa-99ee-0469ae5a511d...
+2024-12-04 10:06:36,937 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,937 - INFO - number of orbitals:  76
+2024-12-04 10:06:36,937 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,937 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,937 - INFO - moving on ...
+2024-12-04 10:06:36,937 - INFO - parsing ../problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json
+2024-12-04 10:06:36,937 - INFO - problem_instance UUID: 0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57
+2024-12-04 10:06:36,937 - INFO - problem_instance short name: p_h3_0
+2024-12-04 10:06:36,937 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,937 - INFO - task UUID: af399f2b-a4f8-4fec-aca2-7c126ed989a5...
+2024-12-04 10:06:36,938 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,938 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,938 - INFO - number of supporting files: 2
+2024-12-04 10:06:36,938 - INFO - supporting data file UUID: 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.
+2024-12-04 10:06:36,938 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz.
+2024-12-04 10:06:36,938 - INFO - assuming fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz is an FCIDUMP file.
+2024-12-04 10:06:36,948 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,948 - INFO - instance_data_object_uuid 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1 is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,949 - INFO - supporting data file UUID: e7dafb07-2975-4414-9924-2f8037778aee.
+2024-12-04 10:06:36,949 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk.
+2024-12-04 10:06:36,949 - INFO - assuming p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:36,949 - INFO - task UUID: 819ff18a-5aad-46df-83ef-bd209e44936b...
+2024-12-04 10:06:36,950 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,950 - INFO - number of orbitals:  76
+2024-12-04 10:06:36,950 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,950 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,950 - INFO - moving on ...
+2024-12-04 10:06:36,950 - INFO - parsing ../problem_instances/problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json
+2024-12-04 10:06:36,950 - INFO - problem_instance UUID: 2e61ba35-b6b0-42b5-b3e8-d25bd83145ba
+2024-12-04 10:06:36,950 - INFO - problem_instance short name: p2_0
+2024-12-04 10:06:36,950 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,950 - INFO - task UUID: 084acde0-d1c7-4721-aa45-acb4832e0998...
+2024-12-04 10:06:36,951 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,952 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,952 - INFO - number of supporting files: 2
+2024-12-04 10:06:36,952 - INFO - supporting data file UUID: 7702bafa-2620-4d12-8ec6-e8c6246d385a.
+2024-12-04 10:06:36,952 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz.
+2024-12-04 10:06:36,952 - INFO - assuming fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz is an FCIDUMP file.
+2024-12-04 10:06:36,962 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,962 - INFO - instance_data_object_uuid 7702bafa-2620-4d12-8ec6-e8c6246d385a is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,962 - INFO - supporting data file UUID: f08ade09-d3e1-469c-8d7f-3a6b8734e06e.
+2024-12-04 10:06:36,962 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk.
+2024-12-04 10:06:36,962 - INFO - assuming p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:36,962 - INFO - task UUID: e61df0de-0a97-4204-9fb9-3995c30d7999...
+2024-12-04 10:06:36,963 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,964 - INFO - number of orbitals:  118
+2024-12-04 10:06:36,964 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,964 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,964 - INFO - moving on ...
+2024-12-04 10:06:36,964 - INFO - task UUID: 23a06c81-be81-4f88-98ab-9e7030c909ef...
+2024-12-04 10:06:36,965 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,965 - INFO - number of orbitals:  68
+2024-12-04 10:06:36,965 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,965 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,965 - INFO - moving on ...
+2024-12-04 10:06:36,965 - INFO - parsing ../problem_instances/problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json
+2024-12-04 10:06:36,965 - INFO - problem_instance UUID: e0f6ed02-6502-454b-bf2c-e7994e0510f4
+2024-12-04 10:06:36,965 - INFO - problem_instance short name: c_h4_0
+2024-12-04 10:06:36,965 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,965 - INFO - task UUID: 443371ce-c80d-450d-b281-ac1c4d5ecc4d...
+2024-12-04 10:06:36,966 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,966 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,967 - INFO - number of supporting files: 2
+2024-12-04 10:06:36,967 - INFO - supporting data file UUID: a7321b5d-4730-4ace-9ff8-734ec07f3fef.
+2024-12-04 10:06:36,967 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz.
+2024-12-04 10:06:36,967 - INFO - assuming fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz is an FCIDUMP file.
+2024-12-04 10:06:36,977 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,977 - INFO - instance_data_object_uuid a7321b5d-4730-4ace-9ff8-734ec07f3fef is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,977 - INFO - supporting data file UUID: 02b1e2b3-66f7-4004-9f27-94d407ab51e1.
+2024-12-04 10:06:36,977 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk.
+2024-12-04 10:06:36,977 - INFO - assuming c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:36,977 - INFO - task UUID: f936469c-1d1e-4295-a006-84a778c1714c...
+2024-12-04 10:06:36,978 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,979 - INFO - number of orbitals:  86
+2024-12-04 10:06:36,979 - INFO - too many orbitals!  we are only considering max_num_orbitals 50.
+2024-12-04 10:06:36,979 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,979 - INFO - moving on ...
+2024-12-04 10:06:36,979 - INFO - parsing ../problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json
+2024-12-04 10:06:36,979 - INFO - problem_instance UUID: b1c5ac4e-9b94-4e89-9557-da2026933172
+2024-12-04 10:06:36,979 - INFO - problem_instance short name: c2_h6_0
+2024-12-04 10:06:36,979 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,979 - INFO - task UUID: 15a25e30-cba9-4f63-80a6-ef95a8c79d41...
+2024-12-04 10:06:36,980 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,980 - INFO - number of orbitals:  58
+2024-12-04 10:06:36,980 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:36,980 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,980 - INFO - moving on ...
+2024-12-04 10:06:36,980 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
+2024-12-04 10:06:36,981 - INFO - problem_instance UUID: 00043d56-ed63-4266-907c-99c95c51b9db
+2024-12-04 10:06:36,981 - INFO - problem_instance short name: planted_solution_0002
+2024-12-04 10:06:36,981 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,981 - INFO - task UUID: 0deae366-42de-4081-914d-db85c6b47168...
+2024-12-04 10:06:36,982 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,982 - INFO - number of orbitals:  69
+2024-12-04 10:06:36,982 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:36,982 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,982 - INFO - moving on ...
+2024-12-04 10:06:36,982 - INFO - parsing ../problem_instances/problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json
+2024-12-04 10:06:36,982 - INFO - problem_instance UUID: 05abb33d-ecea-406f-8832-31a814b26dfd
+2024-12-04 10:06:36,982 - INFO - problem_instance short name: Fe_0
+2024-12-04 10:06:36,982 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,982 - INFO - task UUID: 5b8f4746-a08b-4ec5-92e2-ce55cc2fdb75...
+2024-12-04 10:06:36,983 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,983 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,984 - INFO - number of supporting files: 2
+2024-12-04 10:06:36,984 - INFO - supporting data file UUID: 133ec573-3d06-4582-b2f5-8afe8be8dbe3.
+2024-12-04 10:06:36,984 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe0_vdz.133ec573-3d06-4582-b2f5-8afe8be8dbe3.gz.
+2024-12-04 10:06:36,984 - INFO - assuming fcidump.Fe0_vdz.133ec573-3d06-4582-b2f5-8afe8be8dbe3.gz is an FCIDUMP file.
+2024-12-04 10:06:36,994 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:36,994 - INFO - instance_data_object_uuid 133ec573-3d06-4582-b2f5-8afe8be8dbe3 is already in the feature database.  Skipping it!
+2024-12-04 10:06:36,994 - INFO - supporting data file UUID: 6644ed13-743e-4f98-8ab9-6c2abf88d032.
+2024-12-04 10:06:36,994 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Fe0_vdz.6644ed13-743e-4f98-8ab9-6c2abf88d032.chk.
+2024-12-04 10:06:36,994 - INFO - assuming Fe0_vdz.6644ed13-743e-4f98-8ab9-6c2abf88d032.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:36,994 - INFO - task UUID: c63f5f9b-ee73-4887-949b-dd1e74c31874...
+2024-12-04 10:06:36,995 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,996 - INFO - number of orbitals:  88
+2024-12-04 10:06:36,996 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:36,996 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:36,996 - INFO - moving on ...
+2024-12-04 10:06:36,996 - INFO - parsing ../problem_instances/problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json
+2024-12-04 10:06:36,996 - INFO - problem_instance UUID: 2e61ba35-b6b0-42b5-b3e8-d25bd83145ba
+2024-12-04 10:06:36,996 - INFO - problem_instance short name: p2_0
+2024-12-04 10:06:36,996 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:36,996 - INFO - task UUID: 084acde0-d1c7-4721-aa45-acb4832e0998...
+2024-12-04 10:06:36,997 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:36,997 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:36,998 - INFO - number of supporting files: 2
+2024-12-04 10:06:36,998 - INFO - supporting data file UUID: 7702bafa-2620-4d12-8ec6-e8c6246d385a.
+2024-12-04 10:06:36,998 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz.
+2024-12-04 10:06:36,998 - INFO - assuming fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz is an FCIDUMP file.
+2024-12-04 10:06:37,010 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,011 - INFO - instance_data_object_uuid 7702bafa-2620-4d12-8ec6-e8c6246d385a is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,011 - INFO - supporting data file UUID: f08ade09-d3e1-469c-8d7f-3a6b8734e06e.
+2024-12-04 10:06:37,011 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk.
+2024-12-04 10:06:37,011 - INFO - assuming p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:37,011 - INFO - task UUID: e61df0de-0a97-4204-9fb9-3995c30d7999...
+2024-12-04 10:06:37,012 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,012 - INFO - number of orbitals:  118
+2024-12-04 10:06:37,012 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,012 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,012 - INFO - moving on ...
+2024-12-04 10:06:37,012 - INFO - task UUID: 23a06c81-be81-4f88-98ab-9e7030c909ef...
+2024-12-04 10:06:37,013 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,013 - INFO - number of orbitals:  68
+2024-12-04 10:06:37,013 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,014 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,014 - INFO - moving on ...
+2024-12-04 10:06:37,014 - INFO - parsing ../problem_instances/problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json
+2024-12-04 10:06:37,014 - INFO - problem_instance UUID: 208f2e50-2b56-4e72-815a-cba5cec1264c
+2024-12-04 10:06:37,014 - INFO - problem_instance short name: h2_s_0
+2024-12-04 10:06:37,014 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,014 - INFO - task UUID: f2f09d9f-8328-4d4a-ba91-089f9e56bf0d...
+2024-12-04 10:06:37,015 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,015 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,015 - INFO - number of supporting files: 2
+2024-12-04 10:06:37,015 - INFO - supporting data file UUID: 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.
+2024-12-04 10:06:37,015 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz.
+2024-12-04 10:06:37,015 - INFO - assuming fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz is an FCIDUMP file.
+2024-12-04 10:06:37,026 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,026 - INFO - instance_data_object_uuid 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9 is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,026 - INFO - supporting data file UUID: b28fc567-776a-49e9-b537-f885125f2e41.
+2024-12-04 10:06:37,026 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk.
+2024-12-04 10:06:37,026 - INFO - assuming h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:37,026 - INFO - task UUID: 3d5186f9-82b3-4de0-9bc1-242d7bdb678a...
+2024-12-04 10:06:37,027 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,027 - INFO - number of orbitals:  119
+2024-12-04 10:06:37,027 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,027 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,027 - INFO - moving on ...
+2024-12-04 10:06:37,027 - INFO - task UUID: ec0baf59-05f5-49df-b5e5-8f887d822a10...
+2024-12-04 10:06:37,028 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,029 - INFO - number of orbitals:  62
+2024-12-04 10:06:37,029 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,029 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,029 - INFO - moving on ...
+2024-12-04 10:06:37,029 - INFO - parsing ../problem_instances/problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json
+2024-12-04 10:06:37,029 - INFO - problem_instance UUID: 0ca102a7-dad4-4d42-8c73-9acfa45378d7
+2024-12-04 10:06:37,029 - INFO - problem_instance short name: c2_h2_0
+2024-12-04 10:06:37,029 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,029 - INFO - task UUID: 2761e36e-f001-42af-8086-f507b5643ec8...
+2024-12-04 10:06:37,030 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,030 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,030 - INFO - number of supporting files: 2
+2024-12-04 10:06:37,030 - INFO - supporting data file UUID: 5b507b3d-b6fc-4e13-9586-06113819d99f.
+2024-12-04 10:06:37,030 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz.
+2024-12-04 10:06:37,030 - INFO - assuming fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz is an FCIDUMP file.
+2024-12-04 10:06:37,040 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,041 - INFO - instance_data_object_uuid 5b507b3d-b6fc-4e13-9586-06113819d99f is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,041 - INFO - supporting data file UUID: 7d37092e-ec2a-4cc0-b18a-211e358f2a3d.
+2024-12-04 10:06:37,041 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk.
+2024-12-04 10:06:37,041 - INFO - assuming c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:37,041 - INFO - task UUID: b1352b0c-aa96-4f58-a0e2-356d3c43c8a1...
+2024-12-04 10:06:37,042 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,042 - INFO - number of orbitals:  88
+2024-12-04 10:06:37,042 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,042 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,042 - INFO - moving on ...
+2024-12-04 10:06:37,042 - INFO - parsing ../problem_instances/problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json
+2024-12-04 10:06:37,043 - INFO - problem_instance UUID: c1e4c7dd-2dc4-4dd0-889d-fb34f602965a
+2024-12-04 10:06:37,043 - INFO - problem_instance short name: Ti_0
+2024-12-04 10:06:37,043 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,043 - INFO - task UUID: ab61c91a-68ea-401f-a3ad-392e83ee802e...
+2024-12-04 10:06:37,044 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,044 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,044 - INFO - number of supporting files: 2
+2024-12-04 10:06:37,044 - INFO - supporting data file UUID: cdae3a0c-d613-4375-ab65-7088244b54ef.
+2024-12-04 10:06:37,044 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti0_vdz.cdae3a0c-d613-4375-ab65-7088244b54ef.gz.
+2024-12-04 10:06:37,044 - INFO - assuming fcidump.Ti0_vdz.cdae3a0c-d613-4375-ab65-7088244b54ef.gz is an FCIDUMP file.
+2024-12-04 10:06:37,054 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,054 - INFO - instance_data_object_uuid cdae3a0c-d613-4375-ab65-7088244b54ef is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,055 - INFO - supporting data file UUID: 83c3df6f-5621-477f-8fad-7bddcb60c363.
+2024-12-04 10:06:37,055 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Ti0_vdz.83c3df6f-5621-477f-8fad-7bddcb60c363.chk.
+2024-12-04 10:06:37,055 - INFO - assuming Ti0_vdz.83c3df6f-5621-477f-8fad-7bddcb60c363.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:37,055 - INFO - task UUID: 0c023ffe-8453-4f5f-b29e-7863589fb191...
+2024-12-04 10:06:37,056 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,056 - INFO - number of orbitals:  88
+2024-12-04 10:06:37,056 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,056 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,056 - INFO - moving on ...
+2024-12-04 10:06:37,056 - INFO - parsing ../problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json
+2024-12-04 10:06:37,056 - INFO - problem_instance UUID: 3987b2dd-25bc-44e2-b516-dbc3f670a9c3
+2024-12-04 10:06:37,056 - INFO - problem_instance short name: c_o2_0
+2024-12-04 10:06:37,056 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,056 - INFO - task UUID: 615c9d78-2b84-4c7b-ab6b-ba05b188f50a...
+2024-12-04 10:06:37,058 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,058 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,058 - INFO - number of supporting files: 2
+2024-12-04 10:06:37,058 - INFO - supporting data file UUID: b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.
+2024-12-04 10:06:37,058 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz.
+2024-12-04 10:06:37,058 - INFO - assuming fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz is an FCIDUMP file.
+2024-12-04 10:06:37,068 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,068 - INFO - instance_data_object_uuid b45cfaee-dd16-4f80-963d-ab0f9cc4dab5 is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,068 - INFO - supporting data file UUID: 6220544f-c707-41a9-ad9a-40ff8ecd9806.
+2024-12-04 10:06:37,068 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o2_cc-pVDZ.6220544f-c707-41a9-ad9a-40ff8ecd9806.chk.
+2024-12-04 10:06:37,069 - INFO - assuming c_o2_cc-pVDZ.6220544f-c707-41a9-ad9a-40ff8ecd9806.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:37,069 - INFO - task UUID: a091c1a1-bde2-4a83-bf58-5010f7a8e1d4...
+2024-12-04 10:06:37,070 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,070 - INFO - number of orbitals:  90
+2024-12-04 10:06:37,070 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,070 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,070 - INFO - moving on ...
+2024-12-04 10:06:37,070 - INFO - parsing ../problem_instances/problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json
+2024-12-04 10:06:37,070 - INFO - problem_instance UUID: 25fd617b-8e7f-4422-9e97-cc3f6b0d3876
+2024-12-04 10:06:37,070 - INFO - problem_instance short name: h2_c_o_0
+2024-12-04 10:06:37,070 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,070 - INFO - task UUID: d58cb72b-e144-4164-aec0-309aaef6394c...
+2024-12-04 10:06:37,071 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,071 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,072 - INFO - number of supporting files: 2
+2024-12-04 10:06:37,072 - INFO - supporting data file UUID: d3d8851e-f3df-490c-975a-467933bd9fa1.
+2024-12-04 10:06:37,072 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz.
+2024-12-04 10:06:37,072 - INFO - assuming fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz is an FCIDUMP file.
+2024-12-04 10:06:37,082 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,082 - INFO - instance_data_object_uuid d3d8851e-f3df-490c-975a-467933bd9fa1 is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,083 - INFO - supporting data file UUID: 25a78420-0b29-4de5-acdc-104aa0f0b9fb.
+2024-12-04 10:06:37,083 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk.
+2024-12-04 10:06:37,083 - INFO - assuming h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:37,083 - INFO - task UUID: ed09e1bf-40f3-4bf0-b9c7-7bb1990c5cae...
+2024-12-04 10:06:37,084 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,084 - INFO - number of orbitals:  88
+2024-12-04 10:06:37,084 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,084 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,084 - INFO - moving on ...
+2024-12-04 10:06:37,084 - INFO - parsing ../problem_instances/problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json
+2024-12-04 10:06:37,084 - INFO - problem_instance UUID: f1a6b508-75e8-4afb-9c81-fc61af11b523
+2024-12-04 10:06:37,084 - INFO - problem_instance short name: n2_h4_0
+2024-12-04 10:06:37,084 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,084 - INFO - task UUID: 828c931b-4d5a-486e-ba26-abb293c1ccef...
+2024-12-04 10:06:37,086 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,086 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,086 - INFO - number of supporting files: 2
+2024-12-04 10:06:37,086 - INFO - supporting data file UUID: aba33661-3ce8-4f28-824f-e98244906d94.
+2024-12-04 10:06:37,086 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_h4_cc-pVDZ.aba33661-3ce8-4f28-824f-e98244906d94.gz.
+2024-12-04 10:06:37,086 - INFO - assuming fcidump.n2_h4_cc-pVDZ.aba33661-3ce8-4f28-824f-e98244906d94.gz is an FCIDUMP file.
+2024-12-04 10:06:37,096 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,097 - INFO - instance_data_object_uuid aba33661-3ce8-4f28-824f-e98244906d94 is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,097 - INFO - supporting data file UUID: 93193d14-3f99-4495-bcf8-e60f9d863904.
+2024-12-04 10:06:37,097 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_h4_cc-pVDZ.93193d14-3f99-4495-bcf8-e60f9d863904.chk.
+2024-12-04 10:06:37,097 - INFO - assuming n2_h4_cc-pVDZ.93193d14-3f99-4495-bcf8-e60f9d863904.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:37,097 - INFO - parsing ../problem_instances/problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json
+2024-12-04 10:06:37,097 - INFO - problem_instance UUID: cc7044d7-28e0-4fe2-bd6b-c9c758da4776
+2024-12-04 10:06:37,097 - INFO - problem_instance short name: h2_o2_0
+2024-12-04 10:06:37,097 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,097 - INFO - task UUID: 85743547-31ba-48ff-b854-220e4b9b620f...
+2024-12-04 10:06:37,098 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,099 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,099 - INFO - number of supporting files: 2
+2024-12-04 10:06:37,099 - INFO - supporting data file UUID: 459b2739-8810-4cd9-82c4-4285c36a0193.
+2024-12-04 10:06:37,099 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz.
+2024-12-04 10:06:37,099 - INFO - assuming fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz is an FCIDUMP file.
+2024-12-04 10:06:37,109 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,110 - INFO - instance_data_object_uuid 459b2739-8810-4cd9-82c4-4285c36a0193 is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,110 - INFO - supporting data file UUID: ba9db214-256b-4302-9fc3-53c07a2a38f7.
+2024-12-04 10:06:37,110 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk.
+2024-12-04 10:06:37,110 - INFO - assuming h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:37,110 - INFO - task UUID: ae328238-7f54-43e2-bf9a-01c60563e578...
+2024-12-04 10:06:37,111 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,111 - INFO - number of orbitals:  88
+2024-12-04 10:06:37,111 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,111 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,111 - INFO - moving on ...
+2024-12-04 10:06:37,111 - INFO - parsing ../problem_instances/problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json
+2024-12-04 10:06:37,112 - INFO - problem_instance UUID: e48e7467-1fcd-478b-a599-f4ce881c57b9
+2024-12-04 10:06:37,112 - INFO - problem_instance short name: li_f_0
+2024-12-04 10:06:37,112 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,112 - INFO - task UUID: 80043b93-039c-4d5a-abcb-84b8f25f7abb...
+2024-12-04 10:06:37,113 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,113 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,113 - INFO - number of supporting files: 2
+2024-12-04 10:06:37,113 - INFO - supporting data file UUID: 19cf5a4d-e90f-4ab1-a062-b20089724a63.
+2024-12-04 10:06:37,113 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz.
+2024-12-04 10:06:37,113 - INFO - assuming fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz is an FCIDUMP file.
+2024-12-04 10:06:37,123 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,124 - INFO - instance_data_object_uuid 19cf5a4d-e90f-4ab1-a062-b20089724a63 is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,124 - INFO - supporting data file UUID: e04452b6-2617-4dd7-a493-1d3e5e02639a.
+2024-12-04 10:06:37,124 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk.
+2024-12-04 10:06:37,124 - INFO - assuming li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:37,124 - INFO - task UUID: 0485949f-722c-49ee-a748-eec54801f021...
+2024-12-04 10:06:37,125 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,125 - INFO - number of orbitals:  110
+2024-12-04 10:06:37,125 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,125 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,125 - INFO - moving on ...
+2024-12-04 10:06:37,125 - INFO - task UUID: b80345ff-5df9-4fb3-86ab-0a25188b296d...
+2024-12-04 10:06:37,126 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,127 - INFO - number of orbitals:  60
+2024-12-04 10:06:37,127 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,127 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,127 - INFO - moving on ...
+2024-12-04 10:06:37,127 - INFO - parsing ../problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json
+2024-12-04 10:06:37,127 - INFO - problem_instance UUID: 0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57
+2024-12-04 10:06:37,127 - INFO - problem_instance short name: p_h3_0
+2024-12-04 10:06:37,127 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,127 - INFO - task UUID: af399f2b-a4f8-4fec-aca2-7c126ed989a5...
+2024-12-04 10:06:37,128 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,128 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,128 - INFO - number of supporting files: 2
+2024-12-04 10:06:37,128 - INFO - supporting data file UUID: 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.
+2024-12-04 10:06:37,128 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz.
+2024-12-04 10:06:37,128 - INFO - assuming fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz is an FCIDUMP file.
+2024-12-04 10:06:37,139 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,139 - INFO - instance_data_object_uuid 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1 is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,139 - INFO - supporting data file UUID: e7dafb07-2975-4414-9924-2f8037778aee.
+2024-12-04 10:06:37,139 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk.
+2024-12-04 10:06:37,139 - INFO - assuming p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:37,139 - INFO - task UUID: 819ff18a-5aad-46df-83ef-bd209e44936b...
+2024-12-04 10:06:37,140 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,140 - INFO - number of orbitals:  76
+2024-12-04 10:06:37,140 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,140 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,141 - INFO - moving on ...
+2024-12-04 10:06:37,141 - INFO - parsing ../problem_instances/problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json
+2024-12-04 10:06:37,141 - INFO - problem_instance UUID: f90280cc-c860-4ff1-a9ec-4841cec989f7
+2024-12-04 10:06:37,141 - INFO - problem_instance short name: c_s_0
+2024-12-04 10:06:37,141 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,141 - INFO - task UUID: 886855d3-f1a7-4004-a736-417360e81d0a...
+2024-12-04 10:06:37,142 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,142 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,142 - INFO - number of supporting files: 2
+2024-12-04 10:06:37,142 - INFO - supporting data file UUID: 1c5f7390-3d26-4730-addd-b0fbd7591169.
+2024-12-04 10:06:37,142 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz.
+2024-12-04 10:06:37,142 - INFO - assuming fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz is an FCIDUMP file.
+2024-12-04 10:06:37,152 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,153 - INFO - instance_data_object_uuid 1c5f7390-3d26-4730-addd-b0fbd7591169 is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,153 - INFO - supporting data file UUID: 402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.
+2024-12-04 10:06:37,153 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk.
+2024-12-04 10:06:37,153 - INFO - assuming c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:37,153 - INFO - task UUID: 57830810-1133-4c19-9a19-30183dd86a9f...
+2024-12-04 10:06:37,154 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,154 - INFO - number of orbitals:  64
+2024-12-04 10:06:37,154 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,154 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,154 - INFO - moving on ...
+2024-12-04 10:06:37,154 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
+2024-12-04 10:06:37,154 - INFO - problem_instance UUID: a37c86c0-1937-4f05-83ab-08a5fd104b7e
+2024-12-04 10:06:37,154 - INFO - problem_instance short name: planted_solution_0003
+2024-12-04 10:06:37,155 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,155 - INFO - task UUID: 472bbfb1-c081-4df6-b966-32ce1194ab8c...
+2024-12-04 10:06:37,156 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,156 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,156 - INFO - number of supporting files: 1
+2024-12-04 10:06:37,156 - INFO - supporting data file UUID: efddd28a-383d-4929-9335-22e54ba2ffbe.
+2024-12-04 10:06:37,156 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz.
+2024-12-04 10:06:37,156 - INFO - assuming fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz is an FCIDUMP file.
+2024-12-04 10:06:37,166 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,167 - INFO - instance_data_object_uuid efddd28a-383d-4929-9335-22e54ba2ffbe is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,167 - INFO - parsing ../problem_instances/problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json
+2024-12-04 10:06:37,167 - INFO - problem_instance UUID: 55d0ed82-0560-4448-8459-c2ba00654d9d
+2024-12-04 10:06:37,167 - INFO - problem_instance short name: FeO_0
+2024-12-04 10:06:37,167 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,167 - INFO - task UUID: b8344eb5-f574-4198-b917-8312240ba288...
+2024-12-04 10:06:37,168 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,168 - INFO - number of orbitals:  76
+2024-12-04 10:06:37,168 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,168 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,169 - INFO - moving on ...
+2024-12-04 10:06:37,169 - INFO - parsing ../problem_instances/problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json
+2024-12-04 10:06:37,169 - INFO - problem_instance UUID: bc202949-d76c-4962-b937-5c12b298b8b4
+2024-12-04 10:06:37,169 - INFO - problem_instance short name: Mn_0
+2024-12-04 10:06:37,169 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,169 - INFO - task UUID: 289f5dfe-e6d5-48a3-a6ae-25088321d3c6...
+2024-12-04 10:06:37,170 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,170 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,170 - INFO - number of supporting files: 2
+2024-12-04 10:06:37,170 - INFO - supporting data file UUID: a83413fb-96e3-466e-910b-6d4bab7cdf1d.
+2024-12-04 10:06:37,170 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn0_vdz.a83413fb-96e3-466e-910b-6d4bab7cdf1d.gz.
+2024-12-04 10:06:37,170 - INFO - assuming fcidump.Mn0_vdz.a83413fb-96e3-466e-910b-6d4bab7cdf1d.gz is an FCIDUMP file.
+2024-12-04 10:06:37,180 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,181 - INFO - instance_data_object_uuid a83413fb-96e3-466e-910b-6d4bab7cdf1d is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,181 - INFO - supporting data file UUID: da9344cd-a191-40aa-a0bd-726e7200facf.
+2024-12-04 10:06:37,181 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Mn0_vdz.da9344cd-a191-40aa-a0bd-726e7200facf.chk.
+2024-12-04 10:06:37,181 - INFO - assuming Mn0_vdz.da9344cd-a191-40aa-a0bd-726e7200facf.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:37,181 - INFO - task UUID: 24f12fad-130e-44fc-8b07-bc26c5a3d878...
+2024-12-04 10:06:37,182 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,182 - INFO - number of orbitals:  88
+2024-12-04 10:06:37,182 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,182 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,182 - INFO - moving on ...
+2024-12-04 10:06:37,182 - INFO - parsing ../problem_instances/problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
+2024-12-04 10:06:37,183 - INFO - problem_instance UUID: 90d4e4fc-1216-4846-b45f-198c0530e29b
+2024-12-04 10:06:37,183 - INFO - problem_instance short name: mo2_n2
+2024-12-04 10:06:37,183 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,183 - INFO - task UUID: e3a07092-d1e5-4867-a4d7-d0258f9df6db...
+2024-12-04 10:06:37,183 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:37,183 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:37,183 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:37,184 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,185 - INFO - number of orbitals:  69
+2024-12-04 10:06:37,185 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,185 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,185 - INFO - moving on ...
+2024-12-04 10:06:37,185 - INFO - task UUID: 138733f0-08f5-4077-b848-813c8ec53c79...
+2024-12-04 10:06:37,185 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:37,185 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:37,185 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:37,186 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,187 - INFO - number of orbitals:  70
+2024-12-04 10:06:37,187 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,187 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,187 - INFO - moving on ...
+2024-12-04 10:06:37,187 - INFO - task UUID: 79b74ad4-afa8-458f-87a3-a5ec339056c6...
+2024-12-04 10:06:37,187 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:37,187 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:37,187 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:37,188 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,189 - INFO - number of orbitals:  69
+2024-12-04 10:06:37,189 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,189 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,189 - INFO - moving on ...
+2024-12-04 10:06:37,189 - INFO - parsing ../problem_instances/problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json
+2024-12-04 10:06:37,189 - INFO - problem_instance UUID: 9fbd9b4c-5ea9-4095-af7b-7d4491399e42
+2024-12-04 10:06:37,189 - INFO - problem_instance short name: c2_h4_0
+2024-12-04 10:06:37,189 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,189 - INFO - task UUID: 26423f2e-e3e1-4bbb-b2ff-52bdae87d65b...
+2024-12-04 10:06:37,190 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,190 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,190 - INFO - number of supporting files: 2
+2024-12-04 10:06:37,190 - INFO - supporting data file UUID: 40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.
+2024-12-04 10:06:37,190 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h4_cc-pVDZ.40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.gz.
+2024-12-04 10:06:37,190 - INFO - assuming fcidump.c2_h4_cc-pVDZ.40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.gz is an FCIDUMP file.
+2024-12-04 10:06:37,201 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,201 - INFO - instance_data_object_uuid 40035d66-75b8-4b6e-95e5-8b1a3ff1a61d is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,201 - INFO - supporting data file UUID: f563c847-e680-4452-8320-aa3b4e8aa3b7.
+2024-12-04 10:06:37,201 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h4_cc-pVDZ.f563c847-e680-4452-8320-aa3b4e8aa3b7.chk.
+2024-12-04 10:06:37,201 - INFO - assuming c2_h4_cc-pVDZ.f563c847-e680-4452-8320-aa3b4e8aa3b7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:37,201 - INFO - task UUID: 9757b7c2-d420-4ebb-8da7-38238951a5ca...
+2024-12-04 10:06:37,203 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,203 - INFO - number of orbitals:  116
+2024-12-04 10:06:37,203 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,203 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,203 - INFO - moving on ...
+2024-12-04 10:06:37,203 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
+2024-12-04 10:06:37,203 - INFO - problem_instance UUID: 766ba2da-e72a-4e03-a739-f97269026fc4
+2024-12-04 10:06:37,203 - INFO - problem_instance short name: planted_solution_0011
+2024-12-04 10:06:37,203 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,203 - INFO - task UUID: 0021e256-8e13-42db-839d-e9155e8af82c...
+2024-12-04 10:06:37,204 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,204 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,205 - INFO - number of supporting files: 1
+2024-12-04 10:06:37,205 - INFO - supporting data file UUID: befcf6f0-cfcb-49b7-b661-de48ad8a44c8.
+2024-12-04 10:06:37,205 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz.
+2024-12-04 10:06:37,205 - INFO - assuming fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz is an FCIDUMP file.
+2024-12-04 10:06:37,215 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,215 - INFO - instance_data_object_uuid befcf6f0-cfcb-49b7-b661-de48ad8a44c8 is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,215 - INFO - parsing ../problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-04 10:06:37,216 - INFO - problem_instance UUID: c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7
+2024-12-04 10:06:37,216 - INFO - problem_instance short name: Sc_1
+2024-12-04 10:06:37,216 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,216 - INFO - task UUID: ca6f7678-0952-4fe4-83fe-c4455a682132...
+2024-12-04 10:06:37,217 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,217 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,217 - INFO - number of supporting files: 2
+2024-12-04 10:06:37,217 - INFO - supporting data file UUID: 75228927-fac3-4caf-9e09-1fdfe51098a3.
+2024-12-04 10:06:37,217 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc1_vdz.75228927-fac3-4caf-9e09-1fdfe51098a3.gz.
+2024-12-04 10:06:37,217 - INFO - assuming fcidump.Sc1_vdz.75228927-fac3-4caf-9e09-1fdfe51098a3.gz is an FCIDUMP file.
+2024-12-04 10:06:37,228 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,228 - INFO - instance_data_object_uuid 75228927-fac3-4caf-9e09-1fdfe51098a3 is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,228 - INFO - supporting data file UUID: 5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.
+2024-12-04 10:06:37,228 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Sc1_vdz.5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.chk.
+2024-12-04 10:06:37,228 - INFO - assuming Sc1_vdz.5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:37,228 - INFO - task UUID: 10119019-eea2-45c9-a748-e206780c4235...
+2024-12-04 10:06:37,230 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,230 - INFO - number of orbitals:  135
+2024-12-04 10:06:37,230 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,230 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,230 - INFO - moving on ...
+2024-12-04 10:06:37,230 - INFO - task UUID: 78d5e5ba-0b2c-4cfe-92c5-f1c749150015...
+2024-12-04 10:06:37,231 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,232 - INFO - number of orbitals:  88
+2024-12-04 10:06:37,232 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,232 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,232 - INFO - moving on ...
+2024-12-04 10:06:37,232 - INFO - parsing ../problem_instances/problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json
+2024-12-04 10:06:37,232 - INFO - problem_instance UUID: 162f41da-af43-427c-a8bc-ae9fa97ace95
+2024-12-04 10:06:37,232 - INFO - problem_instance short name: O_0
+2024-12-04 10:06:37,232 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,232 - INFO - task UUID: 402d5237-16a3-4eb8-8bd4-5dcf2cb14c36...
+2024-12-04 10:06:37,233 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,233 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,233 - INFO - number of supporting files: 2
+2024-12-04 10:06:37,233 - INFO - supporting data file UUID: c3e26bde-f8e2-4e34-a833-9176dc6c5d58.
+2024-12-04 10:06:37,233 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz.
+2024-12-04 10:06:37,233 - INFO - assuming fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz is an FCIDUMP file.
+2024-12-04 10:06:37,244 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,244 - INFO - instance_data_object_uuid c3e26bde-f8e2-4e34-a833-9176dc6c5d58 is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,244 - INFO - supporting data file UUID: ea4019d6-415e-4efd-8627-d973327ce19e.
+2024-12-04 10:06:37,244 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk.
+2024-12-04 10:06:37,244 - INFO - assuming O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:37,244 - INFO - task UUID: b4e88a1e-f05f-4ff7-bd91-b24a5073c6ca...
+2024-12-04 10:06:37,246 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,246 - INFO - number of orbitals:  79
+2024-12-04 10:06:37,246 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,246 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,246 - INFO - moving on ...
+2024-12-04 10:06:37,246 - INFO - task UUID: 85a3a8d6-f2c7-458c-bbc3-25fd76d9afc0...
+2024-12-04 10:06:37,247 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,247 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,247 - INFO - number of supporting files: 2
+2024-12-04 10:06:37,247 - INFO - supporting data file UUID: 1661aaae-621a-430d-990a-bcbbbe270dfb.
+2024-12-04 10:06:37,247 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.gz.
+2024-12-04 10:06:37,247 - INFO - assuming fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.gz is an FCIDUMP file.
+2024-12-04 10:06:37,258 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,258 - INFO - instance_data_object_uuid 1661aaae-621a-430d-990a-bcbbbe270dfb is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,258 - INFO - supporting data file UUID: dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.
+2024-12-04 10:06:37,258 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vtz.dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.chk.
+2024-12-04 10:06:37,258 - INFO - assuming O0_vtz.dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:37,258 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
+2024-12-04 10:06:37,259 - INFO - problem_instance UUID: bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8
+2024-12-04 10:06:37,259 - INFO - problem_instance short name: planted_solution_0010
+2024-12-04 10:06:37,259 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,259 - INFO - task UUID: 7cc1ed5c-0dcb-4315-9e51-2ae94b5cdd02...
+2024-12-04 10:06:37,260 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,260 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,260 - INFO - number of supporting files: 1
+2024-12-04 10:06:37,260 - INFO - supporting data file UUID: eea867d0-285e-462d-94ab-15579c782be7.
+2024-12-04 10:06:37,260 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz.
+2024-12-04 10:06:37,260 - INFO - assuming fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz is an FCIDUMP file.
+2024-12-04 10:06:37,271 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,271 - INFO - instance_data_object_uuid eea867d0-285e-462d-94ab-15579c782be7 is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,271 - INFO - parsing ../problem_instances/problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json
+2024-12-04 10:06:37,271 - INFO - problem_instance UUID: 68f1a091-8652-4095-ba31-56f0e02e27d3
+2024-12-04 10:06:37,271 - INFO - problem_instance short name: si_o_0
+2024-12-04 10:06:37,271 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,271 - INFO - task UUID: 88a6b9fd-e159-4059-9ee5-ba718fd624dc...
+2024-12-04 10:06:37,273 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,273 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,273 - INFO - number of supporting files: 2
+2024-12-04 10:06:37,273 - INFO - supporting data file UUID: ab244b36-ab52-4cce-b50a-2b04d8c548e7.
+2024-12-04 10:06:37,273 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz.
+2024-12-04 10:06:37,273 - INFO - assuming fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz is an FCIDUMP file.
+2024-12-04 10:06:37,284 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,284 - INFO - instance_data_object_uuid ab244b36-ab52-4cce-b50a-2b04d8c548e7 is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,284 - INFO - supporting data file UUID: c2098b79-b369-4b4b-be59-d4e3953debbd.
+2024-12-04 10:06:37,284 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk.
+2024-12-04 10:06:37,284 - INFO - assuming si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:37,284 - INFO - task UUID: cca08104-f5f6-407f-9c62-faadc8f29bec...
+2024-12-04 10:06:37,285 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,285 - INFO - number of orbitals:  114
+2024-12-04 10:06:37,285 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,286 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,286 - INFO - moving on ...
+2024-12-04 10:06:37,286 - INFO - task UUID: 8aa559b0-3aae-4850-a2d7-14e037ce26c0...
+2024-12-04 10:06:37,287 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,287 - INFO - number of orbitals:  64
+2024-12-04 10:06:37,287 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,287 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,287 - INFO - moving on ...
+2024-12-04 10:06:37,287 - INFO - parsing ../problem_instances/problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
+2024-12-04 10:06:37,287 - INFO - problem_instance UUID: 7213642b-5f16-48be-d5e5-2bc42ebb8526
+2024-12-04 10:06:37,287 - INFO - problem_instance short name: ru_mono
+2024-12-04 10:06:37,287 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,287 - INFO - task UUID: 5509795a-90ce-45d6-b03d-db956a5da5b2...
+2024-12-04 10:06:37,287 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:37,287 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:37,287 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:37,288 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,289 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,289 - INFO - number of supporting files: 1
+2024-12-04 10:06:37,289 - INFO - supporting data file UUID: cb60079d-5a30-4e3a-89d5-dbe95822df5e.
+2024-12-04 10:06:37,289 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz.
+2024-12-04 10:06:37,289 - INFO - assuming fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz is an FCIDUMP file.
+2024-12-04 10:06:37,300 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,301 - INFO - instance_data_object_uuid cb60079d-5a30-4e3a-89d5-dbe95822df5e is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,301 - INFO - task UUID: bc3520b5-bf25-4a43-892c-8d7e9a690fe2...
+2024-12-04 10:06:37,301 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:37,301 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:37,301 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:37,303 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,303 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,304 - INFO - number of supporting files: 1
+2024-12-04 10:06:37,304 - INFO - supporting data file UUID: 4811297e-a8df-4150-9d4d-376fd0c6e9cd.
+2024-12-04 10:06:37,304 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz.
+2024-12-04 10:06:37,304 - INFO - assuming fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz is an FCIDUMP file.
+2024-12-04 10:06:37,314 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,315 - INFO - instance_data_object_uuid 4811297e-a8df-4150-9d4d-376fd0c6e9cd is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,315 - INFO - task UUID: d937e005-3688-4138-9465-426798087395...
+2024-12-04 10:06:37,315 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:37,315 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:37,315 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:37,316 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,317 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,317 - INFO - number of supporting files: 1
+2024-12-04 10:06:37,317 - INFO - supporting data file UUID: 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.
+2024-12-04 10:06:37,317 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz.
+2024-12-04 10:06:37,317 - INFO - assuming fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz is an FCIDUMP file.
+2024-12-04 10:06:37,328 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,328 - INFO - instance_data_object_uuid 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,328 - INFO - task UUID: ace55695-1ca9-4153-8fd4-55ed6658cf8c...
+2024-12-04 10:06:37,328 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:37,329 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:37,329 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:37,330 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,330 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,331 - INFO - number of supporting files: 1
+2024-12-04 10:06:37,331 - INFO - supporting data file UUID: a2417602-4e97-4395-b3f0-1e29262c8053.
+2024-12-04 10:06:37,331 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz.
+2024-12-04 10:06:37,331 - INFO - assuming fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz is an FCIDUMP file.
+2024-12-04 10:06:37,342 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,343 - INFO - instance_data_object_uuid a2417602-4e97-4395-b3f0-1e29262c8053 is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,343 - INFO - task UUID: dab492c3-27fe-4ac3-8c98-de2563caf66c...
+2024-12-04 10:06:37,343 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:37,343 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:37,343 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:37,345 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,345 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,345 - INFO - number of supporting files: 1
+2024-12-04 10:06:37,345 - INFO - supporting data file UUID: 51f7d629-9a0e-4688-8562-59a5f0c0a404.
+2024-12-04 10:06:37,346 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz.
+2024-12-04 10:06:37,346 - INFO - assuming fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz is an FCIDUMP file.
+2024-12-04 10:06:37,356 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,356 - INFO - instance_data_object_uuid 51f7d629-9a0e-4688-8562-59a5f0c0a404 is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,357 - INFO - task UUID: a475af8e-cb0b-4533-906d-a6b8eda313e7...
+2024-12-04 10:06:37,357 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:37,357 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:37,357 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:37,358 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,359 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,359 - INFO - number of supporting files: 1
+2024-12-04 10:06:37,359 - INFO - supporting data file UUID: 7be1766a-b3f7-4779-9a69-f4358645831b.
+2024-12-04 10:06:37,359 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz.
+2024-12-04 10:06:37,359 - INFO - assuming fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz is an FCIDUMP file.
+2024-12-04 10:06:37,369 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,370 - INFO - instance_data_object_uuid 7be1766a-b3f7-4779-9a69-f4358645831b is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,370 - INFO - parsing ../problem_instances/problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json
+2024-12-04 10:06:37,370 - INFO - problem_instance UUID: 33c9a058-7a67-454c-856c-2519ba55b44d
+2024-12-04 10:06:37,370 - INFO - problem_instance short name: Fe_1
+2024-12-04 10:06:37,370 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,370 - INFO - task UUID: a7e26b10-bd6b-457c-978e-9050f6529007...
+2024-12-04 10:06:37,371 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,371 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,372 - INFO - number of supporting files: 2
+2024-12-04 10:06:37,372 - INFO - supporting data file UUID: b57e3b82-2511-4c00-a850-f6aeba98b0b2.
+2024-12-04 10:06:37,372 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe1_vdz.b57e3b82-2511-4c00-a850-f6aeba98b0b2.gz.
+2024-12-04 10:06:37,372 - INFO - assuming fcidump.Fe1_vdz.b57e3b82-2511-4c00-a850-f6aeba98b0b2.gz is an FCIDUMP file.
+2024-12-04 10:06:37,382 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,382 - INFO - instance_data_object_uuid b57e3b82-2511-4c00-a850-f6aeba98b0b2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,382 - INFO - supporting data file UUID: eaab709a-c628-4295-85d0-412071d1d7cc.
+2024-12-04 10:06:37,382 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Fe1_vdz.eaab709a-c628-4295-85d0-412071d1d7cc.chk.
+2024-12-04 10:06:37,382 - INFO - assuming Fe1_vdz.eaab709a-c628-4295-85d0-412071d1d7cc.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:37,382 - INFO - task UUID: 6ab8d16c-b8f3-4780-b278-dad81646ca8c...
+2024-12-04 10:06:37,384 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,384 - INFO - number of orbitals:  88
+2024-12-04 10:06:37,384 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,384 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,384 - INFO - moving on ...
+2024-12-04 10:06:37,384 - INFO - parsing ../problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-04 10:06:37,384 - INFO - problem_instance UUID: 7437abf0-1394-47ce-9218-d181f1732112
+2024-12-04 10:06:37,384 - INFO - problem_instance short name: ScO_0
+2024-12-04 10:06:37,384 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,384 - INFO - task UUID: 9fa4fc3a-b0b9-4eaa-99ee-0469ae5a511d...
+2024-12-04 10:06:37,385 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,386 - INFO - number of orbitals:  76
+2024-12-04 10:06:37,386 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,386 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,386 - INFO - moving on ...
+2024-12-04 10:06:37,386 - INFO - parsing ../problem_instances/problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json
+2024-12-04 10:06:37,386 - INFO - problem_instance UUID: 02a8c4e9-9d15-4742-b4cc-7f47f69da0e5
+2024-12-04 10:06:37,386 - INFO - problem_instance short name: Cr_1
+2024-12-04 10:06:37,386 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,386 - INFO - task UUID: b24b71b9-971a-4aca-9fc0-7198d16ca9ed...
+2024-12-04 10:06:37,387 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,387 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,387 - INFO - number of supporting files: 2
+2024-12-04 10:06:37,387 - INFO - supporting data file UUID: 69a1826c-1bee-4855-8f5f-5df29035bfca.
+2024-12-04 10:06:37,387 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr1_vdz.69a1826c-1bee-4855-8f5f-5df29035bfca.gz.
+2024-12-04 10:06:37,387 - INFO - assuming fcidump.Cr1_vdz.69a1826c-1bee-4855-8f5f-5df29035bfca.gz is an FCIDUMP file.
+2024-12-04 10:06:37,398 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,398 - INFO - instance_data_object_uuid 69a1826c-1bee-4855-8f5f-5df29035bfca is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,398 - INFO - supporting data file UUID: 4ead3f70-392f-45e8-aa0d-f5e364d389d7.
+2024-12-04 10:06:37,398 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cr1_vdz.4ead3f70-392f-45e8-aa0d-f5e364d389d7.chk.
+2024-12-04 10:06:37,398 - INFO - assuming Cr1_vdz.4ead3f70-392f-45e8-aa0d-f5e364d389d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:37,399 - INFO - task UUID: e604a906-55fa-4b3f-bf17-c24a30312b84...
+2024-12-04 10:06:37,400 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,400 - INFO - number of orbitals:  135
+2024-12-04 10:06:37,400 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,400 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,400 - INFO - moving on ...
+2024-12-04 10:06:37,400 - INFO - task UUID: f4b120e9-acd0-4c7c-89e2-cc082f52f5cf...
+2024-12-04 10:06:37,401 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,401 - INFO - number of orbitals:  88
+2024-12-04 10:06:37,401 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,401 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,401 - INFO - moving on ...
+2024-12-04 10:06:37,401 - INFO - parsing ../problem_instances/problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json
+2024-12-04 10:06:37,401 - INFO - problem_instance UUID: d712afaf-6ec4-42d9-b5fd-1edee3ec1046
+2024-12-04 10:06:37,402 - INFO - problem_instance short name: O_1
+2024-12-04 10:06:37,402 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,402 - INFO - task UUID: 752966e5-7de7-4506-82ae-6b22cd54b1c1...
+2024-12-04 10:06:37,403 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,403 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,403 - INFO - number of supporting files: 2
+2024-12-04 10:06:37,403 - INFO - supporting data file UUID: 0767fb16-25bd-4f1c-b134-6b536191b36e.
+2024-12-04 10:06:37,403 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz.
+2024-12-04 10:06:37,403 - INFO - assuming fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz is an FCIDUMP file.
+2024-12-04 10:06:37,414 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,414 - INFO - instance_data_object_uuid 0767fb16-25bd-4f1c-b134-6b536191b36e is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,415 - INFO - supporting data file UUID: db942588-339b-4fb6-a293-f853ebb812d7.
+2024-12-04 10:06:37,415 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk.
+2024-12-04 10:06:37,415 - INFO - assuming O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:37,415 - INFO - task UUID: 64122cc6-e1bb-4c11-8d00-2189d27194f1...
+2024-12-04 10:06:37,416 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,416 - INFO - number of orbitals:  79
+2024-12-04 10:06:37,416 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,416 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,416 - INFO - moving on ...
+2024-12-04 10:06:37,416 - INFO - task UUID: f9bdbb3b-91b6-43f3-93ca-bef1e10d3835...
+2024-12-04 10:06:37,418 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,418 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,418 - INFO - number of supporting files: 2
+2024-12-04 10:06:37,418 - INFO - supporting data file UUID: ee1c9912-bca9-42fa-a90d-421e9a26c785.
+2024-12-04 10:06:37,418 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.gz.
+2024-12-04 10:06:37,418 - INFO - assuming fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.gz is an FCIDUMP file.
+2024-12-04 10:06:37,429 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,430 - INFO - instance_data_object_uuid ee1c9912-bca9-42fa-a90d-421e9a26c785 is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,430 - INFO - supporting data file UUID: b295de3f-c1ac-42ed-baf4-97cc52e0dba2.
+2024-12-04 10:06:37,430 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vtz.b295de3f-c1ac-42ed-baf4-97cc52e0dba2.chk.
+2024-12-04 10:06:37,430 - INFO - assuming O1_vtz.b295de3f-c1ac-42ed-baf4-97cc52e0dba2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:37,430 - INFO - parsing ../problem_instances/problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json
+2024-12-04 10:06:37,430 - INFO - problem_instance UUID: 0b91f99e-8de5-415d-a78e-f80e45d621ca
+2024-12-04 10:06:37,430 - INFO - problem_instance short name: TiO_0
+2024-12-04 10:06:37,430 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,430 - INFO - task UUID: 84aa9e2d-18e6-4689-9274-28e89ef44080...
+2024-12-04 10:06:37,432 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,432 - INFO - number of orbitals:  76
+2024-12-04 10:06:37,432 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,432 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,432 - INFO - moving on ...
+2024-12-04 10:06:37,432 - INFO - parsing ../problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json
+2024-12-04 10:06:37,432 - INFO - problem_instance UUID: 674b572a-3d6d-4418-8cc2-4755d90367ee
+2024-12-04 10:06:37,432 - INFO - problem_instance short name: h3_c_s_h_0
+2024-12-04 10:06:37,432 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,432 - INFO - task UUID: ff159145-fd97-486b-bf16-fc766b362ea3...
+2024-12-04 10:06:37,434 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,434 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,434 - INFO - number of supporting files: 2
+2024-12-04 10:06:37,434 - INFO - supporting data file UUID: 65a71ea2-097e-472c-b96a-13ddf6a0962c.
+2024-12-04 10:06:37,434 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h3_c_s_h_cc-pVDZ.65a71ea2-097e-472c-b96a-13ddf6a0962c.gz.
+2024-12-04 10:06:37,434 - INFO - assuming fcidump.h3_c_s_h_cc-pVDZ.65a71ea2-097e-472c-b96a-13ddf6a0962c.gz is an FCIDUMP file.
+2024-12-04 10:06:37,445 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,445 - INFO - instance_data_object_uuid 65a71ea2-097e-472c-b96a-13ddf6a0962c is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,445 - INFO - supporting data file UUID: 2286fa4e-2324-4f1f-990e-6b397286e4d2.
+2024-12-04 10:06:37,445 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h3_c_s_h_cc-pVDZ.2286fa4e-2324-4f1f-990e-6b397286e4d2.chk.
+2024-12-04 10:06:37,445 - INFO - assuming h3_c_s_h_cc-pVDZ.2286fa4e-2324-4f1f-990e-6b397286e4d2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:37,445 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
+2024-12-04 10:06:37,446 - INFO - problem_instance UUID: 7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13
+2024-12-04 10:06:37,446 - INFO - problem_instance short name: planted_solution_0005
+2024-12-04 10:06:37,446 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,446 - INFO - task UUID: a41a284c-7baa-438e-9323-532091c7a78f...
+2024-12-04 10:06:37,447 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,447 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,447 - INFO - number of supporting files: 1
+2024-12-04 10:06:37,447 - INFO - supporting data file UUID: 0ddeaaab-a6ef-436b-8189-290afa6408ea.
+2024-12-04 10:06:37,447 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz.
+2024-12-04 10:06:37,447 - INFO - assuming fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz is an FCIDUMP file.
+2024-12-04 10:06:37,458 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,458 - INFO - instance_data_object_uuid 0ddeaaab-a6ef-436b-8189-290afa6408ea is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,458 - INFO - parsing ../problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json
+2024-12-04 10:06:37,458 - INFO - problem_instance UUID: edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76
+2024-12-04 10:06:37,458 - INFO - problem_instance short name: na2_0
+2024-12-04 10:06:37,458 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,458 - INFO - task UUID: 4fb7e994-8e7a-4acd-86d4-bb52db824cfc...
+2024-12-04 10:06:37,460 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,460 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,460 - INFO - number of supporting files: 2
+2024-12-04 10:06:37,460 - INFO - supporting data file UUID: 4ceb8edc-937e-4cb6-9e42-51b6760b2557.
+2024-12-04 10:06:37,460 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz.
+2024-12-04 10:06:37,460 - INFO - assuming fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz is an FCIDUMP file.
+2024-12-04 10:06:37,471 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,471 - INFO - instance_data_object_uuid 4ceb8edc-937e-4cb6-9e42-51b6760b2557 is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,471 - INFO - supporting data file UUID: 2014a3d7-1779-4d85-810f-ab908557987f.
+2024-12-04 10:06:37,471 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk.
+2024-12-04 10:06:37,471 - INFO - assuming na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:37,471 - INFO - task UUID: f96de7fe-5c88-4083-8c48-72bc094cccfd...
+2024-12-04 10:06:37,472 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,473 - INFO - number of orbitals:  118
+2024-12-04 10:06:37,473 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,473 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,473 - INFO - moving on ...
+2024-12-04 10:06:37,473 - INFO - task UUID: 620e9ff4-07bf-4767-9237-d39aa659b8e5...
+2024-12-04 10:06:37,474 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,474 - INFO - number of orbitals:  68
+2024-12-04 10:06:37,474 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,474 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,474 - INFO - moving on ...
+2024-12-04 10:06:37,474 - INFO - parsing ../problem_instances/problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json
+2024-12-04 10:06:37,474 - INFO - problem_instance UUID: 5524b5e5-adba-4322-9808-69e75e4335b2
+2024-12-04 10:06:37,474 - INFO - problem_instance short name: h3_c_o_h_0
+2024-12-04 10:06:37,474 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,474 - INFO - task UUID: fc3586af-0290-4a4a-81e1-422a1d331a09...
+2024-12-04 10:06:37,475 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,476 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,476 - INFO - number of supporting files: 2
+2024-12-04 10:06:37,476 - INFO - supporting data file UUID: 26a32758-4c43-4add-a12e-7273b2ddfd0e.
+2024-12-04 10:06:37,476 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h3_c_o_h_cc-pVDZ.26a32758-4c43-4add-a12e-7273b2ddfd0e.gz.
+2024-12-04 10:06:37,476 - INFO - assuming fcidump.h3_c_o_h_cc-pVDZ.26a32758-4c43-4add-a12e-7273b2ddfd0e.gz is an FCIDUMP file.
+2024-12-04 10:06:37,486 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,486 - INFO - instance_data_object_uuid 26a32758-4c43-4add-a12e-7273b2ddfd0e is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,487 - INFO - supporting data file UUID: fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.
+2024-12-04 10:06:37,487 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h3_c_o_h_cc-pVDZ.fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.chk.
+2024-12-04 10:06:37,487 - INFO - assuming h3_c_o_h_cc-pVDZ.fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:37,487 - INFO - task UUID: 7ecc9a42-2b18-4179-81ec-583598fa579b...
+2024-12-04 10:06:37,488 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,488 - INFO - number of orbitals:  116
+2024-12-04 10:06:37,488 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,488 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,488 - INFO - moving on ...
+2024-12-04 10:06:37,488 - INFO - parsing ../problem_instances/problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json
+2024-12-04 10:06:37,488 - INFO - problem_instance UUID: e0f6ed02-6502-454b-bf2c-e7994e0510f4
+2024-12-04 10:06:37,488 - INFO - problem_instance short name: c_h4_0
+2024-12-04 10:06:37,488 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,488 - INFO - task UUID: 443371ce-c80d-450d-b281-ac1c4d5ecc4d...
+2024-12-04 10:06:37,489 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,490 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,490 - INFO - number of supporting files: 2
+2024-12-04 10:06:37,490 - INFO - supporting data file UUID: a7321b5d-4730-4ace-9ff8-734ec07f3fef.
+2024-12-04 10:06:37,490 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz.
+2024-12-04 10:06:37,490 - INFO - assuming fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz is an FCIDUMP file.
+2024-12-04 10:06:37,500 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,501 - INFO - instance_data_object_uuid a7321b5d-4730-4ace-9ff8-734ec07f3fef is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,501 - INFO - supporting data file UUID: 02b1e2b3-66f7-4004-9f27-94d407ab51e1.
+2024-12-04 10:06:37,501 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk.
+2024-12-04 10:06:37,501 - INFO - assuming c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:37,501 - INFO - task UUID: f936469c-1d1e-4295-a006-84a778c1714c...
+2024-12-04 10:06:37,502 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,502 - INFO - number of orbitals:  86
+2024-12-04 10:06:37,502 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,502 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,502 - INFO - moving on ...
+2024-12-04 10:06:37,502 - INFO - parsing ../problem_instances/problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json
+2024-12-04 10:06:37,503 - INFO - problem_instance UUID: 11c8be98-d9c9-40ea-8d88-ea8c555028f6
+2024-12-04 10:06:37,503 - INFO - problem_instance short name: Mn_1
+2024-12-04 10:06:37,503 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,503 - INFO - task UUID: 9d82f7d4-165d-4499-8add-361a770d1d44...
+2024-12-04 10:06:37,504 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,504 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,504 - INFO - number of supporting files: 2
+2024-12-04 10:06:37,504 - INFO - supporting data file UUID: 51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.
+2024-12-04 10:06:37,504 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn1_vdz.51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.gz.
+2024-12-04 10:06:37,504 - INFO - assuming fcidump.Mn1_vdz.51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.gz is an FCIDUMP file.
+2024-12-04 10:06:37,515 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,515 - INFO - instance_data_object_uuid 51fac1c9-e29a-4033-b3d3-9cc37f64b4d4 is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,515 - INFO - supporting data file UUID: d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.
+2024-12-04 10:06:37,515 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Mn1_vdz.d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.chk.
+2024-12-04 10:06:37,515 - INFO - assuming Mn1_vdz.d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:37,515 - INFO - task UUID: 29eecba9-3d4d-4672-8b19-475f53b2f1be...
+2024-12-04 10:06:37,516 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,516 - INFO - number of orbitals:  88
+2024-12-04 10:06:37,516 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,517 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,517 - INFO - moving on ...
+2024-12-04 10:06:37,517 - INFO - parsing ../problem_instances/problem_instance.ozone.9560107e-f1ad-4480-aa51-ef03edda6e19.json
+2024-12-04 10:06:37,517 - INFO - problem_instance UUID: 9560107e-f1ad-4480-aa51-ef03edda6e19
+2024-12-04 10:06:37,517 - INFO - problem_instance short name: ozone
+2024-12-04 10:06:37,517 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,517 - INFO - task UUID: 881f5275-83eb-470c-80fe-eebb7ced30e9...
+2024-12-04 10:06:37,517 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:37,517 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:37,517 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:37,518 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,519 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,519 - INFO - number of supporting files: 1
+2024-12-04 10:06:37,519 - INFO - supporting data file UUID: b0c72570-cf06-4ecc-ae64-52a65720c849.
+2024-12-04 10:06:37,519 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_cc-pvdz.b0c72570-cf06-4ecc-ae64-52a65720c849.gz.
+2024-12-04 10:06:37,519 - INFO - assuming FCIDUMP_g_ring_b_cc-pvdz.b0c72570-cf06-4ecc-ae64-52a65720c849.gz is an FCIDUMP file.
+2024-12-04 10:06:37,529 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,530 - INFO - instance_data_object_uuid b0c72570-cf06-4ecc-ae64-52a65720c849 is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,530 - INFO - task UUID: e0de65ed-e45e-46e0-a57b-c6ad4efbdafe...
+2024-12-04 10:06:37,530 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:37,530 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:37,530 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:37,531 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,532 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,532 - INFO - number of supporting files: 1
+2024-12-04 10:06:37,532 - INFO - supporting data file UUID: 598f7475-c056-4a46-8d20-5159c73e5d02.
+2024-12-04 10:06:37,532 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz.
+2024-12-04 10:06:37,532 - INFO - assuming FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz is an FCIDUMP file.
+2024-12-04 10:06:37,542 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,543 - INFO - instance_data_object_uuid 598f7475-c056-4a46-8d20-5159c73e5d02 is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,543 - INFO - task UUID: 6918e02b-1e04-40bf-a800-1c9ed100d261...
+2024-12-04 10:06:37,543 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:37,543 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:37,543 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:37,544 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,545 - INFO - number of orbitals:  90
+2024-12-04 10:06:37,545 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,545 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,545 - INFO - moving on ...
+2024-12-04 10:06:37,545 - INFO - task UUID: a2ad41b8-37bb-44e1-be3e-df1052952e9c...
+2024-12-04 10:06:37,545 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:37,545 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:37,545 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:37,546 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,547 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,547 - INFO - number of supporting files: 1
+2024-12-04 10:06:37,547 - INFO - supporting data file UUID: 1a42101c-3c00-4105-8ed3-9275bf0d18db.
+2024-12-04 10:06:37,547 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_cc-pvdz.1a42101c-3c00-4105-8ed3-9275bf0d18db.gz.
+2024-12-04 10:06:37,547 - INFO - assuming FCIDUMP_g_bent_b_cc-pvdz.1a42101c-3c00-4105-8ed3-9275bf0d18db.gz is an FCIDUMP file.
+2024-12-04 10:06:37,558 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,558 - INFO - instance_data_object_uuid 1a42101c-3c00-4105-8ed3-9275bf0d18db is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,558 - INFO - task UUID: b4968ccd-6711-4173-8f80-f16094b3e0cd...
+2024-12-04 10:06:37,558 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:37,558 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:37,559 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:37,560 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,560 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,561 - INFO - number of supporting files: 1
+2024-12-04 10:06:37,561 - INFO - supporting data file UUID: 93698b08-3188-4961-b551-50ac2c1e62b3.
+2024-12-04 10:06:37,561 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz.
+2024-12-04 10:06:37,561 - INFO - assuming FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz is an FCIDUMP file.
+2024-12-04 10:06:37,572 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,572 - INFO - instance_data_object_uuid 93698b08-3188-4961-b551-50ac2c1e62b3 is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,572 - INFO - task UUID: ee2925f1-a302-4c21-b33c-5cb30b10270f...
+2024-12-04 10:06:37,572 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:37,572 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:37,572 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:37,573 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,574 - INFO - number of orbitals:  90
+2024-12-04 10:06:37,574 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,574 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,574 - INFO - moving on ...
+2024-12-04 10:06:37,574 - INFO - parsing ../problem_instances/problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
+2024-12-04 10:06:37,575 - INFO - problem_instance UUID: cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8
+2024-12-04 10:06:37,575 - INFO - problem_instance short name: mn_mono
+2024-12-04 10:06:37,575 - INFO - contains 8 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,575 - INFO - task UUID: de3ea361-c2d3-4ab6-add4-ccd43cea6aa8...
+2024-12-04 10:06:37,575 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:37,575 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:37,575 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:37,576 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,577 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,577 - INFO - number of supporting files: 1
+2024-12-04 10:06:37,577 - INFO - supporting data file UUID: 68af0b80-3d27-4aba-84f9-bcdd30a9255b.
+2024-12-04 10:06:37,577 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz.
+2024-12-04 10:06:37,577 - INFO - assuming fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz is an FCIDUMP file.
+2024-12-04 10:06:37,590 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,591 - INFO - instance_data_object_uuid 68af0b80-3d27-4aba-84f9-bcdd30a9255b is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,591 - INFO - task UUID: 6c39d3a7-c71a-4049-a8c7-3a3a4b61d8da...
+2024-12-04 10:06:37,591 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:37,591 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:37,591 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:37,593 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,594 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,594 - INFO - number of supporting files: 1
+2024-12-04 10:06:37,594 - INFO - supporting data file UUID: 28a7820f-63fe-4920-aeec-a7ffe7e55d83.
+2024-12-04 10:06:37,594 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz.
+2024-12-04 10:06:37,594 - INFO - assuming fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz is an FCIDUMP file.
+2024-12-04 10:06:37,610 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,610 - INFO - instance_data_object_uuid 28a7820f-63fe-4920-aeec-a7ffe7e55d83 is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,610 - INFO - task UUID: 1ade03f3-06b1-4e95-b271-fea5a6343829...
+2024-12-04 10:06:37,610 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:37,610 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:37,610 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:37,612 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,612 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,612 - INFO - number of supporting files: 1
+2024-12-04 10:06:37,612 - INFO - supporting data file UUID: f738fcd6-7ddc-4d70-8ff9-4019e3718b04.
+2024-12-04 10:06:37,613 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz.
+2024-12-04 10:06:37,613 - INFO - assuming fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz is an FCIDUMP file.
+2024-12-04 10:06:37,623 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,623 - INFO - instance_data_object_uuid f738fcd6-7ddc-4d70-8ff9-4019e3718b04 is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,624 - INFO - task UUID: ff0da1e2-2c76-4589-aefa-c13bb1a1ef8f...
+2024-12-04 10:06:37,624 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:37,624 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:37,624 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:37,625 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,625 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,626 - INFO - number of supporting files: 1
+2024-12-04 10:06:37,626 - INFO - supporting data file UUID: 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.
+2024-12-04 10:06:37,626 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz.
+2024-12-04 10:06:37,626 - INFO - assuming fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz is an FCIDUMP file.
+2024-12-04 10:06:37,636 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,636 - INFO - instance_data_object_uuid 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,636 - INFO - task UUID: a9c90f98-6557-44d2-9ca0-0c9122f4080c...
+2024-12-04 10:06:37,636 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:37,636 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:37,636 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:37,637 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,638 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,638 - INFO - number of supporting files: 1
+2024-12-04 10:06:37,638 - INFO - supporting data file UUID: 027490ba-34f9-4340-89ab-27fd110d2821.
+2024-12-04 10:06:37,638 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz.
+2024-12-04 10:06:37,638 - INFO - assuming fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz is an FCIDUMP file.
+2024-12-04 10:06:37,649 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,649 - INFO - instance_data_object_uuid 027490ba-34f9-4340-89ab-27fd110d2821 is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,649 - INFO - task UUID: a16168e2-98cd-430d-a180-84f64b4d5e75...
+2024-12-04 10:06:37,649 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:37,650 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:37,650 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:37,651 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,652 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,652 - INFO - number of supporting files: 1
+2024-12-04 10:06:37,652 - INFO - supporting data file UUID: bae2da57-6a69-483e-95bc-b77f72ebfba8.
+2024-12-04 10:06:37,652 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz.
+2024-12-04 10:06:37,652 - INFO - assuming fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz is an FCIDUMP file.
+2024-12-04 10:06:37,662 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,663 - INFO - instance_data_object_uuid bae2da57-6a69-483e-95bc-b77f72ebfba8 is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,663 - INFO - task UUID: 590c2f0b-964b-4d09-96ad-101a9be59cab...
+2024-12-04 10:06:37,663 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:37,663 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:37,663 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:37,664 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,665 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,665 - INFO - number of supporting files: 1
+2024-12-04 10:06:37,665 - INFO - supporting data file UUID: 72343006-774e-4192-b481-fa840ed25573.
+2024-12-04 10:06:37,665 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz.
+2024-12-04 10:06:37,665 - INFO - assuming fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz is an FCIDUMP file.
+2024-12-04 10:06:37,675 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,675 - INFO - instance_data_object_uuid 72343006-774e-4192-b481-fa840ed25573 is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,675 - INFO - task UUID: 6e617348-d0b3-4b6d-9923-ea54ba5cf751...
+2024-12-04 10:06:37,675 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:37,675 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:37,675 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:37,676 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,677 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,677 - INFO - number of supporting files: 1
+2024-12-04 10:06:37,677 - INFO - supporting data file UUID: ea55abec-8253-445d-85fa-914948b5e5a5.
+2024-12-04 10:06:37,677 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz.
+2024-12-04 10:06:37,677 - INFO - assuming fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz is an FCIDUMP file.
+2024-12-04 10:06:37,687 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,687 - INFO - instance_data_object_uuid ea55abec-8253-445d-85fa-914948b5e5a5 is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,687 - INFO - parsing ../problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json
+2024-12-04 10:06:37,687 - INFO - problem_instance UUID: b8fe08a4-82fe-4636-9812-b1e0666f95b5
+2024-12-04 10:06:37,687 - INFO - problem_instance short name: Cr_0
+2024-12-04 10:06:37,687 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,688 - INFO - task UUID: 5d85532e-9116-48a1-9810-7925c9ed9c57...
+2024-12-04 10:06:37,689 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,689 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,689 - INFO - number of supporting files: 2
+2024-12-04 10:06:37,689 - INFO - supporting data file UUID: be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.
+2024-12-04 10:06:37,689 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr0_vdz.be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.gz.
+2024-12-04 10:06:37,689 - INFO - assuming fcidump.Cr0_vdz.be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.gz is an FCIDUMP file.
+2024-12-04 10:06:37,699 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,699 - INFO - instance_data_object_uuid be2e7f6c-ccba-45ce-a42b-bd1d828b2d18 is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,699 - INFO - supporting data file UUID: 40f36526-3534-4688-8bd5-9cb9e1a8a6c8.
+2024-12-04 10:06:37,699 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cr0_vdz.40f36526-3534-4688-8bd5-9cb9e1a8a6c8.chk.
+2024-12-04 10:06:37,700 - INFO - assuming Cr0_vdz.40f36526-3534-4688-8bd5-9cb9e1a8a6c8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:37,700 - INFO - task UUID: 35b59fd4-e046-4d69-ba52-4b94a7777ac3...
+2024-12-04 10:06:37,701 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,701 - INFO - number of orbitals:  88
+2024-12-04 10:06:37,701 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,701 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,701 - INFO - moving on ...
+2024-12-04 10:06:37,701 - INFO - parsing ../problem_instances/problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json
+2024-12-04 10:06:37,701 - INFO - problem_instance UUID: 9b8083ab-ea59-47db-894c-95a0d2ba3cb6
+2024-12-04 10:06:37,701 - INFO - problem_instance short name: h2_o_0
+2024-12-04 10:06:37,701 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,701 - INFO - task UUID: 80d75334-b878-41ec-99a8-b21277f3df60...
+2024-12-04 10:06:37,702 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,703 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,703 - INFO - number of supporting files: 2
+2024-12-04 10:06:37,703 - INFO - supporting data file UUID: 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.
+2024-12-04 10:06:37,703 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz.
+2024-12-04 10:06:37,703 - INFO - assuming fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz is an FCIDUMP file.
+2024-12-04 10:06:37,713 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,714 - INFO - instance_data_object_uuid 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17 is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,714 - INFO - supporting data file UUID: 3a9877c5-bdd8-42e6-82de-5017afd0758b.
+2024-12-04 10:06:37,714 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk.
+2024-12-04 10:06:37,714 - INFO - assuming h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:37,714 - INFO - task UUID: 5e576716-0df8-4712-8f03-ea1ac3808e35...
+2024-12-04 10:06:37,715 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,715 - INFO - number of orbitals:  115
+2024-12-04 10:06:37,715 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,715 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,715 - INFO - moving on ...
+2024-12-04 10:06:37,715 - INFO - task UUID: 4e395cc5-b5d2-4b82-95a2-1276262386c8...
+2024-12-04 10:06:37,716 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,717 - INFO - number of orbitals:  58
+2024-12-04 10:06:37,717 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,717 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,717 - INFO - moving on ...
+2024-12-04 10:06:37,717 - INFO - parsing ../problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-04 10:06:37,717 - INFO - problem_instance UUID: 0e393c20-3915-42b9-a8aa-29bf53548269
+2024-12-04 10:06:37,717 - INFO - problem_instance short name: cl2_0
+2024-12-04 10:06:37,717 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,717 - INFO - task UUID: c01649e2-8c5c-4827-a037-1ede2159e558...
+2024-12-04 10:06:37,718 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,718 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,718 - INFO - number of supporting files: 2
+2024-12-04 10:06:37,718 - INFO - supporting data file UUID: 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.
+2024-12-04 10:06:37,718 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz.
+2024-12-04 10:06:37,718 - INFO - assuming fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz is an FCIDUMP file.
+2024-12-04 10:06:37,729 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,729 - INFO - instance_data_object_uuid 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52 is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,729 - INFO - supporting data file UUID: 5277b7f4-854c-45a4-a98e-95db9b40c071.
+2024-12-04 10:06:37,729 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk.
+2024-12-04 10:06:37,729 - INFO - assuming cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:37,730 - INFO - task UUID: 214bb702-d7bc-4141-8cf3-f6979ba0f67a...
+2024-12-04 10:06:37,731 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,731 - INFO - number of orbitals:  118
+2024-12-04 10:06:37,731 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,731 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,731 - INFO - moving on ...
+2024-12-04 10:06:37,731 - INFO - task UUID: 35e4c771-0f4f-4413-b42f-132f1e606cb0...
+2024-12-04 10:06:37,732 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,732 - INFO - number of orbitals:  68
+2024-12-04 10:06:37,732 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,732 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,732 - INFO - moving on ...
+2024-12-04 10:06:37,732 - INFO - parsing ../problem_instances/problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json
+2024-12-04 10:06:37,732 - INFO - problem_instance UUID: 9bd9cde6-6daa-441a-984e-ae1c1c051e91
+2024-12-04 10:06:37,733 - INFO - problem_instance short name: n2_0
+2024-12-04 10:06:37,733 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,733 - INFO - task UUID: b9c35349-927d-47d5-8e0c-e054bbf4e4e0...
+2024-12-04 10:06:37,734 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,734 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,734 - INFO - number of supporting files: 2
+2024-12-04 10:06:37,734 - INFO - supporting data file UUID: 60c52c22-d27a-4544-8b9c-6022507611f9.
+2024-12-04 10:06:37,734 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz.
+2024-12-04 10:06:37,734 - INFO - assuming fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz is an FCIDUMP file.
+2024-12-04 10:06:37,744 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,745 - INFO - instance_data_object_uuid 60c52c22-d27a-4544-8b9c-6022507611f9 is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,745 - INFO - supporting data file UUID: a107e4ce-0b43-437a-8c59-c2c249d1798d.
+2024-12-04 10:06:37,745 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk.
+2024-12-04 10:06:37,745 - INFO - assuming n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:37,745 - INFO - task UUID: 9eed79e4-b195-4474-b280-fe9166a7a241...
+2024-12-04 10:06:37,746 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,746 - INFO - number of orbitals:  110
+2024-12-04 10:06:37,746 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,746 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,746 - INFO - moving on ...
+2024-12-04 10:06:37,746 - INFO - task UUID: 666185aa-b65d-4f73-8846-ae9693388d9d...
+2024-12-04 10:06:37,747 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,748 - INFO - number of orbitals:  60
+2024-12-04 10:06:37,748 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,748 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,748 - INFO - moving on ...
+2024-12-04 10:06:37,748 - INFO - parsing ../problem_instances/problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json
+2024-12-04 10:06:37,748 - INFO - problem_instance UUID: 886ad5bf-d487-48c8-b08c-c9f82b84ed5d
+2024-12-04 10:06:37,748 - INFO - problem_instance short name: CuO_0
+2024-12-04 10:06:37,748 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,748 - INFO - task UUID: 37e1f17b-384d-423d-860b-c75b9dcff951...
+2024-12-04 10:06:37,749 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,749 - INFO - number of orbitals:  76
+2024-12-04 10:06:37,749 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,749 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,749 - INFO - moving on ...
+2024-12-04 10:06:37,749 - INFO - parsing ../problem_instances/problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json
+2024-12-04 10:06:37,749 - INFO - problem_instance UUID: 586ce6a9-1876-459e-9b6c-be8bb1c4d1a5
+2024-12-04 10:06:37,749 - INFO - problem_instance short name: h_cl_0
+2024-12-04 10:06:37,749 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,750 - INFO - task UUID: fa3bc2a8-8067-4088-909a-2ddfa655ebfb...
+2024-12-04 10:06:37,751 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,751 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,751 - INFO - number of supporting files: 2
+2024-12-04 10:06:37,751 - INFO - supporting data file UUID: 5373214f-f344-4bdb-8840-5acf3b4c07c2.
+2024-12-04 10:06:37,751 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz.
+2024-12-04 10:06:37,751 - INFO - assuming fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz is an FCIDUMP file.
+2024-12-04 10:06:37,761 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,762 - INFO - instance_data_object_uuid 5373214f-f344-4bdb-8840-5acf3b4c07c2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,762 - INFO - supporting data file UUID: 9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.
+2024-12-04 10:06:37,762 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk.
+2024-12-04 10:06:37,762 - INFO - assuming h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:37,762 - INFO - task UUID: 8f39fc4f-91dc-4f67-ab5c-00e8ffc866c4...
+2024-12-04 10:06:37,763 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,763 - INFO - number of orbitals:  89
+2024-12-04 10:06:37,763 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,763 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,763 - INFO - moving on ...
+2024-12-04 10:06:37,763 - INFO - task UUID: f0637f33-3c53-4f01-8cf7-cfd9c6f39a51...
+2024-12-04 10:06:37,764 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,764 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,764 - INFO - number of supporting files: 2
+2024-12-04 10:06:37,764 - INFO - supporting data file UUID: 9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.
+2024-12-04 10:06:37,764 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVTZ.9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.gz.
+2024-12-04 10:06:37,765 - INFO - assuming fcidump.h_cl_cc-pVTZ.9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.gz is an FCIDUMP file.
+2024-12-04 10:06:37,775 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,775 - INFO - instance_data_object_uuid 9ef07114-7e1a-4eba-a9ac-2c71c5fd518a is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,775 - INFO - supporting data file UUID: 438599fa-dfe3-43b1-b0d9-e3d94412d2bb.
+2024-12-04 10:06:37,775 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVTZ.438599fa-dfe3-43b1-b0d9-e3d94412d2bb.chk.
+2024-12-04 10:06:37,775 - INFO - assuming h_cl_cc-pVTZ.438599fa-dfe3-43b1-b0d9-e3d94412d2bb.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:37,775 - INFO - parsing ../problem_instances/problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json
+2024-12-04 10:06:37,776 - INFO - problem_instance UUID: 2140edd4-8eb3-4270-b753-278334998e3d
+2024-12-04 10:06:37,776 - INFO - problem_instance short name: CrO_0
+2024-12-04 10:06:37,776 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,776 - INFO - task UUID: e0101b06-dfd6-4caa-8580-a9815b225204...
+2024-12-04 10:06:37,777 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,777 - INFO - number of orbitals:  76
+2024-12-04 10:06:37,777 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,777 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,777 - INFO - moving on ...
+2024-12-04 10:06:37,777 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
+2024-12-04 10:06:37,777 - INFO - problem_instance UUID: e0adafc5-789e-43e6-8f9e-e718da28de3a
+2024-12-04 10:06:37,777 - INFO - problem_instance short name: planted_solution_0004
+2024-12-04 10:06:37,777 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,777 - INFO - task UUID: c9809448-2f3d-40d4-858d-6288a4703af4...
+2024-12-04 10:06:37,779 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,779 - INFO - number of orbitals:  70
+2024-12-04 10:06:37,779 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,779 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,779 - INFO - moving on ...
+2024-12-04 10:06:37,779 - INFO - parsing ../problem_instances/problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json
+2024-12-04 10:06:37,779 - INFO - problem_instance UUID: 13c7144d-047e-4431-8d02-0b1d14c0526b
+2024-12-04 10:06:37,779 - INFO - problem_instance short name: si_h4_0
+2024-12-04 10:06:37,779 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,779 - INFO - task UUID: 2eaee11d-c1a0-4d2b-b29b-a38e658572f2...
+2024-12-04 10:06:37,780 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,780 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,780 - INFO - number of supporting files: 2
+2024-12-04 10:06:37,780 - INFO - supporting data file UUID: c37edb04-5163-4d5c-a54e-df5887f0d82e.
+2024-12-04 10:06:37,780 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz.
+2024-12-04 10:06:37,781 - INFO - assuming fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz is an FCIDUMP file.
+2024-12-04 10:06:37,793 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,794 - INFO - instance_data_object_uuid c37edb04-5163-4d5c-a54e-df5887f0d82e is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,794 - INFO - supporting data file UUID: de9aba1e-5c4d-4372-8895-d1495c7af8fa.
+2024-12-04 10:06:37,794 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk.
+2024-12-04 10:06:37,794 - INFO - assuming si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:37,794 - INFO - task UUID: 6ca72d49-425b-43f3-96e7-4067bacd0596...
+2024-12-04 10:06:37,795 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,796 - INFO - number of orbitals:  90
+2024-12-04 10:06:37,796 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,796 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,796 - INFO - moving on ...
+2024-12-04 10:06:37,796 - INFO - parsing ../problem_instances/problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json
+2024-12-04 10:06:37,796 - INFO - problem_instance UUID: 0c1dfb55-f021-409a-80b1-79c8c2908095
+2024-12-04 10:06:37,796 - INFO - problem_instance short name: si2_h6_0
+2024-12-04 10:06:37,796 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,796 - INFO - task UUID: 109f95c5-8561-458c-8f41-72be596b87e6...
+2024-12-04 10:06:37,798 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,798 - INFO - number of orbitals:  66
+2024-12-04 10:06:37,798 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,798 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,798 - INFO - moving on ...
+2024-12-04 10:06:37,798 - INFO - parsing ../problem_instances/problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json
+2024-12-04 10:06:37,798 - INFO - problem_instance UUID: bcc86483-2a7e-4271-b6fc-238ef5e682f6
+2024-12-04 10:06:37,798 - INFO - problem_instance short name: VO_0
+2024-12-04 10:06:37,798 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,798 - INFO - task UUID: 63c089b2-1940-4301-89d6-93ecc98c07f1...
+2024-12-04 10:06:37,800 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,800 - INFO - number of orbitals:  76
+2024-12-04 10:06:37,800 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,800 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,800 - INFO - moving on ...
+2024-12-04 10:06:37,800 - INFO - parsing ../problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json
+2024-12-04 10:06:37,800 - INFO - problem_instance UUID: e2212cdf-adef-454a-b218-05041d723c55
+2024-12-04 10:06:37,801 - INFO - problem_instance short name: MnO_0
+2024-12-04 10:06:37,801 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,801 - INFO - task UUID: f0ee8150-86e2-4f9e-ae35-95af38f3c69e...
+2024-12-04 10:06:37,802 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,802 - INFO - number of orbitals:  76
+2024-12-04 10:06:37,802 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,802 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,802 - INFO - moving on ...
+2024-12-04 10:06:37,802 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
+2024-12-04 10:06:37,803 - INFO - problem_instance UUID: 8db449b1-265b-4a66-b965-a2b4833a88d1
+2024-12-04 10:06:37,803 - INFO - problem_instance short name: planted_solution_0009
+2024-12-04 10:06:37,803 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,803 - INFO - task UUID: 8f373cb0-952d-48c6-a871-8a10e52e7c19...
+2024-12-04 10:06:37,804 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,804 - INFO - number of orbitals:  69
+2024-12-04 10:06:37,804 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,804 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,804 - INFO - moving on ...
+2024-12-04 10:06:37,804 - INFO - parsing ../problem_instances/problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
+2024-12-04 10:06:37,805 - INFO - problem_instance UUID: 664ec8e4-09d5-41cc-6266-ddb26219366f
+2024-12-04 10:06:37,805 - INFO - problem_instance short name: mo_n2
+2024-12-04 10:06:37,805 - INFO - contains 4 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,805 - INFO - task UUID: 00ba4917-d66a-4335-819f-43390dfc9929...
+2024-12-04 10:06:37,805 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:37,805 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:37,805 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:37,806 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,807 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,807 - INFO - number of supporting files: 1
+2024-12-04 10:06:37,807 - INFO - supporting data file UUID: 23aa47ca-9afe-4086-bd97-75de310e033e.
+2024-12-04 10:06:37,807 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz.
+2024-12-04 10:06:37,807 - INFO - assuming fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz is an FCIDUMP file.
+2024-12-04 10:06:37,819 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,819 - INFO - instance_data_object_uuid 23aa47ca-9afe-4086-bd97-75de310e033e is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,819 - INFO - task UUID: b9cc699a-80f8-4280-9731-23dee4d5a6a5...
+2024-12-04 10:06:37,820 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:37,820 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:37,820 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:37,821 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,822 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,822 - INFO - number of supporting files: 1
+2024-12-04 10:06:37,822 - INFO - supporting data file UUID: e10bd99a-435c-41cd-84f1-41bd67890fc7.
+2024-12-04 10:06:37,822 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.gz.
+2024-12-04 10:06:37,822 - INFO - assuming fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.gz is an FCIDUMP file.
+2024-12-04 10:06:37,834 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,834 - INFO - instance_data_object_uuid e10bd99a-435c-41cd-84f1-41bd67890fc7 is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,834 - INFO - task UUID: dfd78a05-437d-4667-88d7-7e2a3384b816...
+2024-12-04 10:06:37,834 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:37,835 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:37,835 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:37,836 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,837 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,837 - INFO - number of supporting files: 1
+2024-12-04 10:06:37,837 - INFO - supporting data file UUID: b71baf3c-d5f0-4f8d-aead-648ba69a058e.
+2024-12-04 10:06:37,837 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.gz.
+2024-12-04 10:06:37,837 - INFO - assuming fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.gz is an FCIDUMP file.
+2024-12-04 10:06:37,848 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,848 - INFO - instance_data_object_uuid b71baf3c-d5f0-4f8d-aead-648ba69a058e is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,848 - INFO - task UUID: 35c1aee4-4ef3-4e18-bc2a-377cf45e8fa1...
+2024-12-04 10:06:37,848 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:37,848 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:37,848 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:37,850 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,851 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,851 - INFO - number of supporting files: 1
+2024-12-04 10:06:37,851 - INFO - supporting data file UUID: 77c12db8-c32e-4f88-8552-9762a0fff763.
+2024-12-04 10:06:37,851 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz.
+2024-12-04 10:06:37,851 - INFO - assuming fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz is an FCIDUMP file.
+2024-12-04 10:06:37,862 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,862 - INFO - instance_data_object_uuid 77c12db8-c32e-4f88-8552-9762a0fff763 is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,863 - INFO - parsing ../problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json
+2024-12-04 10:06:37,863 - INFO - problem_instance UUID: 379781b8-5732-492e-9fca-6fad3fc3692a
+2024-12-04 10:06:37,863 - INFO - problem_instance short name: c_h3_cl_0
+2024-12-04 10:06:37,863 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,863 - INFO - task UUID: 0667179a-19eb-44b9-a544-dae8793fdc3f...
+2024-12-04 10:06:37,864 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,864 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,864 - INFO - number of supporting files: 2
+2024-12-04 10:06:37,864 - INFO - supporting data file UUID: 80298b55-8915-462f-8f20-e4332c94ed41.
+2024-12-04 10:06:37,864 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h3_cl_cc-pVDZ.80298b55-8915-462f-8f20-e4332c94ed41.gz.
+2024-12-04 10:06:37,864 - INFO - assuming fcidump.c_h3_cl_cc-pVDZ.80298b55-8915-462f-8f20-e4332c94ed41.gz is an FCIDUMP file.
+2024-12-04 10:06:37,875 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,875 - INFO - instance_data_object_uuid 80298b55-8915-462f-8f20-e4332c94ed41 is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,875 - INFO - supporting data file UUID: a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.
+2024-12-04 10:06:37,875 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h3_cl_cc-pVDZ.a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.chk.
+2024-12-04 10:06:37,875 - INFO - assuming c_h3_cl_cc-pVDZ.a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:37,875 - INFO - task UUID: ae315bef-f3c6-4c84-93c5-0d8ab510ece3...
+2024-12-04 10:06:37,877 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,877 - INFO - number of orbitals:  106
+2024-12-04 10:06:37,877 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,877 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,877 - INFO - moving on ...
+2024-12-04 10:06:37,877 - INFO - parsing ../problem_instances/problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json
+2024-12-04 10:06:37,877 - INFO - problem_instance UUID: 127cfea5-8a7d-45a0-9012-949816a0b8d9
+2024-12-04 10:06:37,877 - INFO - problem_instance short name: n_h3_0
+2024-12-04 10:06:37,877 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,877 - INFO - task UUID: 77c3a92c-066c-4043-a4a1-5e8324014d0b...
+2024-12-04 10:06:37,878 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,879 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,879 - INFO - number of supporting files: 2
+2024-12-04 10:06:37,879 - INFO - supporting data file UUID: 9820e181-088a-4b00-8a14-8cafb952ccdd.
+2024-12-04 10:06:37,879 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz.
+2024-12-04 10:06:37,879 - INFO - assuming fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz is an FCIDUMP file.
+2024-12-04 10:06:37,889 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,890 - INFO - instance_data_object_uuid 9820e181-088a-4b00-8a14-8cafb952ccdd is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,890 - INFO - supporting data file UUID: e3cda046-ae0d-47d9-b012-7f1e5f632f71.
+2024-12-04 10:06:37,890 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk.
+2024-12-04 10:06:37,890 - INFO - assuming n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:37,890 - INFO - task UUID: 1094e868-f84e-403b-9b54-50802b1cdb60...
+2024-12-04 10:06:37,891 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,891 - INFO - number of orbitals:  72
+2024-12-04 10:06:37,891 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,891 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,891 - INFO - moving on ...
+2024-12-04 10:06:37,892 - INFO - parsing ../problem_instances/problem_instance.benzene.f377cc27-366a-45af-b45a-c8478e4b6199.json
+2024-12-04 10:06:37,892 - INFO - problem_instance UUID: f377cc27-366a-45af-b45a-c8478e4b6199
+2024-12-04 10:06:37,892 - INFO - problem_instance short name: benzene
+2024-12-04 10:06:37,892 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,892 - INFO - task UUID: b86457a4-abf4-43c9-9c08-2397e95b7c0f...
+2024-12-04 10:06:37,892 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:37,892 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:37,892 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:37,893 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,894 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,894 - INFO - number of supporting files: 1
+2024-12-04 10:06:37,894 - INFO - supporting data file UUID: 4c655f65-1899-469c-975a-a3caec750697.
+2024-12-04 10:06:37,894 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz.
+2024-12-04 10:06:37,894 - INFO - assuming FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz is an FCIDUMP file.
+2024-12-04 10:06:37,904 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,905 - INFO - instance_data_object_uuid 4c655f65-1899-469c-975a-a3caec750697 is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,905 - INFO - task UUID: 7148b36a-0571-4a41-9239-19a97339f68a...
+2024-12-04 10:06:37,905 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:37,905 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:37,905 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:37,906 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,907 - INFO - number of orbitals:  108
+2024-12-04 10:06:37,907 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,907 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,907 - INFO - moving on ...
+2024-12-04 10:06:37,907 - INFO - parsing ../problem_instances/problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json
+2024-12-04 10:06:37,907 - INFO - problem_instance UUID: 8846a90e-96cb-4bc3-ad06-5388212f728e
+2024-12-04 10:06:37,907 - INFO - problem_instance short name: h_c_n_0
+2024-12-04 10:06:37,907 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,907 - INFO - task UUID: 94db0c2c-89f6-4c3d-b886-a3a6a2bdad1d...
+2024-12-04 10:06:37,908 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,908 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,908 - INFO - number of supporting files: 2
+2024-12-04 10:06:37,908 - INFO - supporting data file UUID: 8ab023ed-7cdf-49e6-87d9-369a13f2ac82.
+2024-12-04 10:06:37,908 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz.
+2024-12-04 10:06:37,908 - INFO - assuming fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz is an FCIDUMP file.
+2024-12-04 10:06:37,919 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,919 - INFO - instance_data_object_uuid 8ab023ed-7cdf-49e6-87d9-369a13f2ac82 is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,919 - INFO - supporting data file UUID: 46053168-a236-4e18-a305-965bdce3e019.
+2024-12-04 10:06:37,920 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk.
+2024-12-04 10:06:37,920 - INFO - assuming h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:37,920 - INFO - task UUID: c5ef4702-fc8d-4168-b594-8d5872fdb523...
+2024-12-04 10:06:37,921 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,921 - INFO - number of orbitals:  74
+2024-12-04 10:06:37,921 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,921 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,921 - INFO - moving on ...
+2024-12-04 10:06:37,921 - INFO - parsing ../problem_instances/problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json
+2024-12-04 10:06:37,921 - INFO - problem_instance UUID: 6d355019-13aa-41fc-a530-31d5f968ba22
+2024-12-04 10:06:37,921 - INFO - problem_instance short name: li_h_0
+2024-12-04 10:06:37,921 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,921 - INFO - task UUID: 92917287-d937-410c-bb70-c1f34224fab7...
+2024-12-04 10:06:37,922 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,922 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,923 - INFO - number of supporting files: 2
+2024-12-04 10:06:37,923 - INFO - supporting data file UUID: 9c6f0876-5690-4391-a98c-0347d111257e.
+2024-12-04 10:06:37,923 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz.
+2024-12-04 10:06:37,923 - INFO - assuming fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz is an FCIDUMP file.
+2024-12-04 10:06:37,933 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,933 - INFO - instance_data_object_uuid 9c6f0876-5690-4391-a98c-0347d111257e is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,933 - INFO - supporting data file UUID: 0be93350-ebd5-4fd0-bbbe-029a7cc7681b.
+2024-12-04 10:06:37,934 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk.
+2024-12-04 10:06:37,934 - INFO - assuming li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:37,934 - INFO - task UUID: 13b4bdcc-1cef-419a-92b1-156febff71d4...
+2024-12-04 10:06:37,935 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,936 - INFO - number of orbitals:  85
+2024-12-04 10:06:37,936 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,936 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,936 - INFO - moving on ...
+2024-12-04 10:06:37,936 - INFO - task UUID: d15db194-aa2d-4de9-8f86-fcffeb82f38b...
+2024-12-04 10:06:37,937 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,937 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,938 - INFO - number of supporting files: 2
+2024-12-04 10:06:37,938 - INFO - supporting data file UUID: 02d12f52-ff42-4adf-99b9-acada93cb96b.
+2024-12-04 10:06:37,938 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.gz.
+2024-12-04 10:06:37,938 - INFO - assuming fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.gz is an FCIDUMP file.
+2024-12-04 10:06:37,952 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,952 - INFO - instance_data_object_uuid 02d12f52-ff42-4adf-99b9-acada93cb96b is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,952 - INFO - supporting data file UUID: 17337d1b-d2a5-4121-bf4a-d7236edd5c05.
+2024-12-04 10:06:37,952 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVTZ.17337d1b-d2a5-4121-bf4a-d7236edd5c05.chk.
+2024-12-04 10:06:37,953 - INFO - assuming li_h_cc-pVTZ.17337d1b-d2a5-4121-bf4a-d7236edd5c05.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:37,953 - INFO - parsing ../problem_instances/problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
+2024-12-04 10:06:37,953 - INFO - problem_instance UUID: 8a3787cc-d3d0-42a8-d9a9-7de2aed45208
+2024-12-04 10:06:37,953 - INFO - problem_instance short name: mo_n2_pincer
+2024-12-04 10:06:37,953 - INFO - contains 16 associated tasks (Hamiltonians).
+2024-12-04 10:06:37,954 - INFO - task UUID: aaae8d93-cb88-41ee-8f11-c70cc9b0d7fb...
+2024-12-04 10:06:37,954 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:37,954 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:37,954 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:37,955 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,956 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,956 - INFO - number of supporting files: 1
+2024-12-04 10:06:37,956 - INFO - supporting data file UUID: 4476d0ff-9618-4774-9619-e3f223249cea.
+2024-12-04 10:06:37,956 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.16_ts_1over4a_noncan_0.2_new.4476d0ff-9618-4774-9619-e3f223249cea.gz.
+2024-12-04 10:06:37,956 - INFO - assuming fcidump.16_ts_1over4a_noncan_0.2_new.4476d0ff-9618-4774-9619-e3f223249cea.gz is an FCIDUMP file.
+2024-12-04 10:06:37,970 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,970 - INFO - instance_data_object_uuid 4476d0ff-9618-4774-9619-e3f223249cea is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,970 - INFO - task UUID: 5547bb48-fac6-4426-91ad-c4853ce421aa...
+2024-12-04 10:06:37,970 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:37,970 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:37,970 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:37,971 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,972 - INFO - number of orbitals:  70
+2024-12-04 10:06:37,972 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,972 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,972 - INFO - moving on ...
+2024-12-04 10:06:37,972 - INFO - task UUID: db75bf65-181b-40c2-b978-26453437c2b0...
+2024-12-04 10:06:37,972 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:37,972 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:37,972 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:37,974 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,974 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,974 - INFO - number of supporting files: 1
+2024-12-04 10:06:37,974 - INFO - supporting data file UUID: f6516937-6182-4dae-a39c-f94c0d72bf70.
+2024-12-04 10:06:37,974 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.18_I_noncan_0.2_new.f6516937-6182-4dae-a39c-f94c0d72bf70.gz.
+2024-12-04 10:06:37,974 - INFO - assuming fcidump.18_I_noncan_0.2_new.f6516937-6182-4dae-a39c-f94c0d72bf70.gz is an FCIDUMP file.
+2024-12-04 10:06:37,985 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:37,985 - INFO - instance_data_object_uuid f6516937-6182-4dae-a39c-f94c0d72bf70 is already in the feature database.  Skipping it!
+2024-12-04 10:06:37,985 - INFO - task UUID: ab482d50-9a85-48d9-aa17-83dcbb38614b...
+2024-12-04 10:06:37,985 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:37,985 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:37,985 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:37,986 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,987 - INFO - number of orbitals:  69
+2024-12-04 10:06:37,987 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:37,987 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:37,987 - INFO - moving on ...
+2024-12-04 10:06:37,987 - INFO - task UUID: b628f4be-582f-4f23-96eb-c8b9e0005e4a...
+2024-12-04 10:06:37,987 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:37,987 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:37,987 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:37,988 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:37,989 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:37,989 - INFO - number of supporting files: 1
+2024-12-04 10:06:37,989 - INFO - supporting data file UUID: 3527a125-6e74-4df9-a9ac-ebba7d8b84ff.
+2024-12-04 10:06:37,989 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz.
+2024-12-04 10:06:37,989 - INFO - assuming fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz is an FCIDUMP file.
+2024-12-04 10:06:38,000 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,000 - INFO - instance_data_object_uuid 3527a125-6e74-4df9-a9ac-ebba7d8b84ff is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,000 - INFO - task UUID: c436c481-00d1-49ec-8d0e-0a5e83a8df19...
+2024-12-04 10:06:38,001 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,001 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,001 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,002 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,003 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,003 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,003 - INFO - supporting data file UUID: 7fc6d81a-8e1c-436f-ade2-93aed1dfee42.
+2024-12-04 10:06:38,003 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz.
+2024-12-04 10:06:38,003 - INFO - assuming fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz is an FCIDUMP file.
+2024-12-04 10:06:38,013 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,014 - INFO - instance_data_object_uuid 7fc6d81a-8e1c-436f-ade2-93aed1dfee42 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,014 - INFO - task UUID: 349e9cbe-d675-411f-b6b8-be846c27902c...
+2024-12-04 10:06:38,014 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,014 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,014 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,015 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,016 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,016 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,016 - INFO - supporting data file UUID: 2e1dab84-5b1a-4521-8d36-78117ab88bbd.
+2024-12-04 10:06:38,016 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.22_pc-_noncan_0.2_new.2e1dab84-5b1a-4521-8d36-78117ab88bbd.gz.
+2024-12-04 10:06:38,016 - INFO - assuming fcidump.22_pc-_noncan_0.2_new.2e1dab84-5b1a-4521-8d36-78117ab88bbd.gz is an FCIDUMP file.
+2024-12-04 10:06:38,027 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,027 - INFO - instance_data_object_uuid 2e1dab84-5b1a-4521-8d36-78117ab88bbd is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,027 - INFO - task UUID: 3eccbccf-e84a-44b9-b775-cef772cd84f0...
+2024-12-04 10:06:38,027 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,027 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,027 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,029 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,030 - INFO - number of orbitals:  69
+2024-12-04 10:06:38,030 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:38,030 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:38,030 - INFO - moving on ...
+2024-12-04 10:06:38,030 - INFO - task UUID: 4c240146-6b8b-4fa5-88e4-41cbd39c8ac3...
+2024-12-04 10:06:38,030 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,031 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,031 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,032 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,033 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,033 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,033 - INFO - supporting data file UUID: b96f67e6-fafe-4ccd-ac6f-67afb52f3835.
+2024-12-04 10:06:38,033 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz.
+2024-12-04 10:06:38,033 - INFO - assuming fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz is an FCIDUMP file.
+2024-12-04 10:06:38,044 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,045 - INFO - instance_data_object_uuid b96f67e6-fafe-4ccd-ac6f-67afb52f3835 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,045 - INFO - task UUID: c582e543-075c-4fa1-b189-5e7455286d82...
+2024-12-04 10:06:38,045 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,045 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,045 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,046 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,047 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,047 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,047 - INFO - supporting data file UUID: 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.
+2024-12-04 10:06:38,047 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz.
+2024-12-04 10:06:38,047 - INFO - assuming fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz is an FCIDUMP file.
+2024-12-04 10:06:38,058 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,058 - INFO - instance_data_object_uuid 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,058 - INFO - task UUID: 3fa3940d-8a68-44ae-9223-7346404651e6...
+2024-12-04 10:06:38,058 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,058 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,058 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,059 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,060 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,060 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,060 - INFO - supporting data file UUID: bed1771c-394c-44e6-93e3-ca41732326d2.
+2024-12-04 10:06:38,060 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz.
+2024-12-04 10:06:38,060 - INFO - assuming fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz is an FCIDUMP file.
+2024-12-04 10:06:38,071 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,071 - INFO - instance_data_object_uuid bed1771c-394c-44e6-93e3-ca41732326d2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,071 - INFO - task UUID: eadd62e9-ee3d-4193-94de-7735a529edce...
+2024-12-04 10:06:38,072 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,072 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,072 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,073 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,074 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,074 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,074 - INFO - supporting data file UUID: 98016425-092d-41a4-b397-9b4b237c582a.
+2024-12-04 10:06:38,074 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz.
+2024-12-04 10:06:38,074 - INFO - assuming fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz is an FCIDUMP file.
+2024-12-04 10:06:38,084 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,085 - INFO - instance_data_object_uuid 98016425-092d-41a4-b397-9b4b237c582a is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,085 - INFO - task UUID: b900c4a3-fe87-4df7-96b7-2767ccdc1d56...
+2024-12-04 10:06:38,085 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,085 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,085 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,086 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,087 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,087 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,087 - INFO - supporting data file UUID: e03635b0-a537-4a58-9f3e-c7114715e47d.
+2024-12-04 10:06:38,087 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz.
+2024-12-04 10:06:38,087 - INFO - assuming fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz is an FCIDUMP file.
+2024-12-04 10:06:38,098 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,098 - INFO - instance_data_object_uuid e03635b0-a537-4a58-9f3e-c7114715e47d is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,098 - INFO - task UUID: 7fc4c1d7-3469-40a3-9cd8-4354b6acf01d...
+2024-12-04 10:06:38,098 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,098 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,098 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,099 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,100 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,100 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,100 - INFO - supporting data file UUID: f7797f63-30ab-40e0-8ca6-042c9aa932b4.
+2024-12-04 10:06:38,100 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz.
+2024-12-04 10:06:38,100 - INFO - assuming fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz is an FCIDUMP file.
+2024-12-04 10:06:38,110 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,111 - INFO - instance_data_object_uuid f7797f63-30ab-40e0-8ca6-042c9aa932b4 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,111 - INFO - task UUID: 09b81c3d-aee1-4bc3-98ce-a72da477b108...
+2024-12-04 10:06:38,111 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,111 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,111 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,112 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,113 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,113 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,113 - INFO - supporting data file UUID: e701d53e-63fe-47f1-b727-39457c9207e6.
+2024-12-04 10:06:38,113 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz.
+2024-12-04 10:06:38,113 - INFO - assuming fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz is an FCIDUMP file.
+2024-12-04 10:06:38,123 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,124 - INFO - instance_data_object_uuid e701d53e-63fe-47f1-b727-39457c9207e6 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,124 - INFO - task UUID: 87d59f7c-e397-42dc-aa6e-00200d8697aa...
+2024-12-04 10:06:38,124 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,124 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,124 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,125 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,126 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,126 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,126 - INFO - supporting data file UUID: 21abd0b3-b2cb-4a8a-812e-a8706542f429.
+2024-12-04 10:06:38,126 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz.
+2024-12-04 10:06:38,126 - INFO - assuming fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz is an FCIDUMP file.
+2024-12-04 10:06:38,136 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,136 - INFO - instance_data_object_uuid 21abd0b3-b2cb-4a8a-812e-a8706542f429 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,136 - INFO - parsing ../problem_instances/problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json
+2024-12-04 10:06:38,136 - INFO - problem_instance UUID: a14a1e28-71c5-4e23-bf6e-dd9662a6df58
+2024-12-04 10:06:38,136 - INFO - problem_instance short name: V_0
+2024-12-04 10:06:38,136 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:38,136 - INFO - task UUID: 0f0c8766-4bf5-4c1e-991a-9dafe9bc8f27...
+2024-12-04 10:06:38,137 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,138 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,138 - INFO - number of supporting files: 2
+2024-12-04 10:06:38,138 - INFO - supporting data file UUID: 950e31e2-142f-480b-b0d1-174381bdb64a.
+2024-12-04 10:06:38,138 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V0_vdz.950e31e2-142f-480b-b0d1-174381bdb64a.gz.
+2024-12-04 10:06:38,138 - INFO - assuming fcidump.V0_vdz.950e31e2-142f-480b-b0d1-174381bdb64a.gz is an FCIDUMP file.
+2024-12-04 10:06:38,147 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,148 - INFO - instance_data_object_uuid 950e31e2-142f-480b-b0d1-174381bdb64a is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,148 - INFO - supporting data file UUID: 5b236de2-1bb4-442b-8519-0af6e44d857d.
+2024-12-04 10:06:38,148 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/V0_vdz.5b236de2-1bb4-442b-8519-0af6e44d857d.chk.
+2024-12-04 10:06:38,148 - INFO - assuming V0_vdz.5b236de2-1bb4-442b-8519-0af6e44d857d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:38,148 - INFO - task UUID: 338f4b6e-775c-413b-a508-9132659ebbc3...
+2024-12-04 10:06:38,149 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,149 - INFO - number of orbitals:  88
+2024-12-04 10:06:38,149 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:38,149 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:38,149 - INFO - moving on ...
+2024-12-04 10:06:38,149 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
+2024-12-04 10:06:38,149 - INFO - problem_instance UUID: 42958a3e-8b35-4992-acd8-6711848066c1
+2024-12-04 10:06:38,150 - INFO - problem_instance short name: planted_solution_0006
+2024-12-04 10:06:38,150 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:38,150 - INFO - task UUID: d28f02ba-d43f-4df9-a01a-f1e8ac326e08...
+2024-12-04 10:06:38,151 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,151 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,151 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,151 - INFO - supporting data file UUID: a4b9a6bd-4479-44b2-b172-642f74396781.
+2024-12-04 10:06:38,151 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz.
+2024-12-04 10:06:38,151 - INFO - assuming fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz is an FCIDUMP file.
+2024-12-04 10:06:38,161 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,161 - INFO - instance_data_object_uuid a4b9a6bd-4479-44b2-b172-642f74396781 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,161 - INFO - parsing ../problem_instances/problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json
+2024-12-04 10:06:38,162 - INFO - problem_instance UUID: ea2e13c5-6d80-466e-bd6b-6289e10ed82b
+2024-12-04 10:06:38,162 - INFO - problem_instance short name: h_o_cl_0
+2024-12-04 10:06:38,162 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:38,162 - INFO - task UUID: bd44e482-057d-42c3-a052-cbd952fa8025...
+2024-12-04 10:06:38,163 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,163 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,163 - INFO - number of supporting files: 2
+2024-12-04 10:06:38,163 - INFO - supporting data file UUID: 95dec49b-7d4e-4889-9e31-97e21db7b329.
+2024-12-04 10:06:38,163 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz.
+2024-12-04 10:06:38,163 - INFO - assuming fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz is an FCIDUMP file.
+2024-12-04 10:06:38,173 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,174 - INFO - instance_data_object_uuid 95dec49b-7d4e-4889-9e31-97e21db7b329 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,174 - INFO - supporting data file UUID: aa593c42-1dff-4302-b3f6-85eb6945f108.
+2024-12-04 10:06:38,174 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk.
+2024-12-04 10:06:38,174 - INFO - assuming h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:38,174 - INFO - task UUID: fea4b4a2-64a1-45c3-a760-83aec702bdca...
+2024-12-04 10:06:38,175 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,175 - INFO - number of orbitals:  78
+2024-12-04 10:06:38,175 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:38,175 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:38,175 - INFO - moving on ...
+2024-12-04 10:06:38,175 - INFO - parsing ../problem_instances/problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json
+2024-12-04 10:06:38,176 - INFO - problem_instance UUID: 3301a356-21a9-472b-8021-f02f4d2c9eec
+2024-12-04 10:06:38,176 - INFO - problem_instance short name: li2_0
+2024-12-04 10:06:38,176 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:38,176 - INFO - task UUID: e7d3b8bd-ff6c-44f6-8a9e-b9b75396cee0...
+2024-12-04 10:06:38,177 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,177 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,177 - INFO - number of supporting files: 2
+2024-12-04 10:06:38,177 - INFO - supporting data file UUID: 243670ee-2d2e-4d90-abc1-16938a04a80b.
+2024-12-04 10:06:38,177 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz.
+2024-12-04 10:06:38,177 - INFO - assuming fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz is an FCIDUMP file.
+2024-12-04 10:06:38,187 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,188 - INFO - instance_data_object_uuid 243670ee-2d2e-4d90-abc1-16938a04a80b is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,188 - INFO - supporting data file UUID: 948cb44e-e229-4be7-ba48-8ee73e042a6a.
+2024-12-04 10:06:38,188 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk.
+2024-12-04 10:06:38,188 - INFO - assuming li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:38,188 - INFO - task UUID: aaa24a30-ade6-44a6-b6aa-51bf54c31eef...
+2024-12-04 10:06:38,189 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,189 - INFO - number of orbitals:  110
+2024-12-04 10:06:38,189 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:38,189 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:38,189 - INFO - moving on ...
+2024-12-04 10:06:38,189 - INFO - task UUID: 410cd417-988a-4f7f-99ad-93dda7eacdcb...
+2024-12-04 10:06:38,190 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,190 - INFO - number of orbitals:  60
+2024-12-04 10:06:38,190 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:38,191 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:38,191 - INFO - moving on ...
+2024-12-04 10:06:38,191 - INFO - parsing ../problem_instances/problem_instance.cr_dimer.8ed1a800-a4c6-4bff-a6de-cb220554c42f.json
+2024-12-04 10:06:38,191 - INFO - problem_instance UUID: 8ed1a800-a4c6-4bff-a6de-cb220554c42f
+2024-12-04 10:06:38,191 - INFO - problem_instance short name: cr_dimer
+2024-12-04 10:06:38,191 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-04 10:06:38,191 - INFO - task UUID: 9030e9c9-0323-413c-a98e-aba16b180ba7...
+2024-12-04 10:06:38,191 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,191 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,191 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,192 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,193 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,193 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,193 - INFO - supporting data file UUID: 3092dd74-660d-4c7a-9d43-16d1436e084b.
+2024-12-04 10:06:38,193 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz.
+2024-12-04 10:06:38,193 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz is an FCIDUMP file.
+2024-12-04 10:06:38,203 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,203 - INFO - instance_data_object_uuid 3092dd74-660d-4c7a-9d43-16d1436e084b is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,203 - INFO - task UUID: c7c653b0-4440-4a36-a66b-8b81a9a351c7...
+2024-12-04 10:06:38,203 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,203 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,203 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,204 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,205 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,205 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,205 - INFO - supporting data file UUID: 96843098-e69d-4d1f-8a88-5b24826f7390.
+2024-12-04 10:06:38,205 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz.
+2024-12-04 10:06:38,205 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz is an FCIDUMP file.
+2024-12-04 10:06:38,216 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,216 - INFO - instance_data_object_uuid 96843098-e69d-4d1f-8a88-5b24826f7390 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,216 - INFO - task UUID: 82f35801-6276-4090-a9aa-b821d94708d4...
+2024-12-04 10:06:38,216 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,216 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,216 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,217 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,218 - INFO - number of orbitals:  68
+2024-12-04 10:06:38,218 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:38,218 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:38,218 - INFO - moving on ...
+2024-12-04 10:06:38,218 - INFO - task UUID: 362386c9-f0c2-483e-a64d-52208ab9bbc1...
+2024-12-04 10:06:38,218 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,218 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,218 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,220 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,220 - INFO - number of orbitals:  76
+2024-12-04 10:06:38,220 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:38,220 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:38,220 - INFO - moving on ...
+2024-12-04 10:06:38,220 - INFO - task UUID: 61ad4cfe-b057-4dd8-bd06-ed56347745c1...
+2024-12-04 10:06:38,220 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,221 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,221 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,222 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,222 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,222 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,222 - INFO - supporting data file UUID: cdf017c4-7c30-4274-9567-f5e55a6ba857.
+2024-12-04 10:06:38,222 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz.
+2024-12-04 10:06:38,222 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz is an FCIDUMP file.
+2024-12-04 10:06:38,233 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,233 - INFO - instance_data_object_uuid cdf017c4-7c30-4274-9567-f5e55a6ba857 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,233 - INFO - task UUID: fc25a232-d249-4e1c-a9ec-360cab33f779...
+2024-12-04 10:06:38,233 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,233 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,233 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,234 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,235 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,235 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,235 - INFO - supporting data file UUID: d9341cde-90e8-4d1e-beb2-4e40246d31ce.
+2024-12-04 10:06:38,235 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz.
+2024-12-04 10:06:38,235 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz is an FCIDUMP file.
+2024-12-04 10:06:38,246 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,246 - INFO - instance_data_object_uuid d9341cde-90e8-4d1e-beb2-4e40246d31ce is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,246 - INFO - task UUID: b99ec02f-b46a-43fe-8a87-1b3286e072d8...
+2024-12-04 10:06:38,246 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,247 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,247 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,248 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,248 - INFO - number of orbitals:  68
+2024-12-04 10:06:38,249 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:38,249 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:38,249 - INFO - moving on ...
+2024-12-04 10:06:38,249 - INFO - task UUID: 8874bf11-f594-41df-b8a0-d2a7441904a1...
+2024-12-04 10:06:38,249 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,249 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,249 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,250 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,251 - INFO - number of orbitals:  76
+2024-12-04 10:06:38,251 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:38,251 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:38,251 - INFO - moving on ...
+2024-12-04 10:06:38,251 - INFO - task UUID: 202e6184-1e7d-4c02-a82a-f588b6abf809...
+2024-12-04 10:06:38,251 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,251 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,251 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,252 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,252 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,252 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,252 - INFO - supporting data file UUID: 67acc90d-1a9e-49a7-98a1-8ca643dca272.
+2024-12-04 10:06:38,252 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz.
+2024-12-04 10:06:38,253 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz is an FCIDUMP file.
+2024-12-04 10:06:38,262 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,263 - INFO - instance_data_object_uuid 67acc90d-1a9e-49a7-98a1-8ca643dca272 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,263 - INFO - task UUID: 7c8f0a36-cda5-4b33-bb46-4e58a15b37a1...
+2024-12-04 10:06:38,263 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,263 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,263 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,264 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,264 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,265 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,265 - INFO - supporting data file UUID: 01d526fb-276e-4369-85d4-66a553a1d02e.
+2024-12-04 10:06:38,265 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz.
+2024-12-04 10:06:38,265 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz is an FCIDUMP file.
+2024-12-04 10:06:38,274 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,275 - INFO - instance_data_object_uuid 01d526fb-276e-4369-85d4-66a553a1d02e is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,275 - INFO - task UUID: cbab5937-5e2f-4f3f-819e-ede8b66d7238...
+2024-12-04 10:06:38,275 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,275 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,275 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,276 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,276 - INFO - number of orbitals:  68
+2024-12-04 10:06:38,277 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:38,277 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:38,277 - INFO - moving on ...
+2024-12-04 10:06:38,277 - INFO - task UUID: c28e09e1-5983-42f7-9ecb-b271438ebcc8...
+2024-12-04 10:06:38,277 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,277 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,277 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,278 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,278 - INFO - number of orbitals:  76
+2024-12-04 10:06:38,278 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:38,278 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:38,278 - INFO - moving on ...
+2024-12-04 10:06:38,278 - INFO - parsing ../problem_instances/problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json
+2024-12-04 10:06:38,279 - INFO - problem_instance UUID: 67f72316-2262-44fb-8c0a-e159e1cd0cf0
+2024-12-04 10:06:38,279 - INFO - problem_instance short name: Sc_0
+2024-12-04 10:06:38,279 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:38,279 - INFO - task UUID: fb87d637-aaab-4e8f-8898-4ecca8bd0fe0...
+2024-12-04 10:06:38,280 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,280 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,280 - INFO - number of supporting files: 2
+2024-12-04 10:06:38,280 - INFO - supporting data file UUID: 9da0b1fb-c6a5-4da5-b390-3920e3c26154.
+2024-12-04 10:06:38,280 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc0_vdz.9da0b1fb-c6a5-4da5-b390-3920e3c26154.gz.
+2024-12-04 10:06:38,280 - INFO - assuming fcidump.Sc0_vdz.9da0b1fb-c6a5-4da5-b390-3920e3c26154.gz is an FCIDUMP file.
+2024-12-04 10:06:38,290 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,290 - INFO - instance_data_object_uuid 9da0b1fb-c6a5-4da5-b390-3920e3c26154 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,290 - INFO - supporting data file UUID: 11066a5f-4cab-41ed-9bcf-bc34a77d52c6.
+2024-12-04 10:06:38,290 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Sc0_vdz.11066a5f-4cab-41ed-9bcf-bc34a77d52c6.chk.
+2024-12-04 10:06:38,290 - INFO - assuming Sc0_vdz.11066a5f-4cab-41ed-9bcf-bc34a77d52c6.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:38,290 - INFO - task UUID: 96c6a0d7-8a1e-4189-a934-833b80ade346...
+2024-12-04 10:06:38,291 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,292 - INFO - number of orbitals:  135
+2024-12-04 10:06:38,292 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:38,292 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:38,292 - INFO - moving on ...
+2024-12-04 10:06:38,292 - INFO - task UUID: dc1da839-0ccc-434c-bf9c-a3874ffc3b1c...
+2024-12-04 10:06:38,293 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,293 - INFO - number of orbitals:  88
+2024-12-04 10:06:38,293 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:38,293 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:38,293 - INFO - moving on ...
+2024-12-04 10:06:38,293 - INFO - parsing ../problem_instances/problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json
+2024-12-04 10:06:38,293 - INFO - problem_instance UUID: 9823b0dd-87b6-4793-9741-e8cbcf2b50c0
+2024-12-04 10:06:38,293 - INFO - problem_instance short name: Ti_1
+2024-12-04 10:06:38,293 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:38,294 - INFO - task UUID: 2cd76a23-0514-458a-b588-94e2d10564d3...
+2024-12-04 10:06:38,294 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,295 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,295 - INFO - number of supporting files: 2
+2024-12-04 10:06:38,295 - INFO - supporting data file UUID: 760e312c-9982-486d-b50e-d9acb003aedc.
+2024-12-04 10:06:38,295 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti1_vdz.760e312c-9982-486d-b50e-d9acb003aedc.gz.
+2024-12-04 10:06:38,295 - INFO - assuming fcidump.Ti1_vdz.760e312c-9982-486d-b50e-d9acb003aedc.gz is an FCIDUMP file.
+2024-12-04 10:06:38,305 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,305 - INFO - instance_data_object_uuid 760e312c-9982-486d-b50e-d9acb003aedc is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,305 - INFO - supporting data file UUID: c4414ea6-320e-4c98-89ef-cc16d7932fd7.
+2024-12-04 10:06:38,305 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Ti1_vdz.c4414ea6-320e-4c98-89ef-cc16d7932fd7.chk.
+2024-12-04 10:06:38,305 - INFO - assuming Ti1_vdz.c4414ea6-320e-4c98-89ef-cc16d7932fd7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:38,305 - INFO - task UUID: c7049602-5460-4277-8148-d9c66012f8f0...
+2024-12-04 10:06:38,306 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,306 - INFO - number of orbitals:  88
+2024-12-04 10:06:38,306 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:38,306 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:38,306 - INFO - moving on ...
+2024-12-04 10:06:38,307 - INFO - parsing ../problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json
+2024-12-04 10:06:38,307 - INFO - problem_instance UUID: 7ca1486c-06a5-47c1-b8ab-eab491ffc68b
+2024-12-04 10:06:38,307 - INFO - problem_instance short name: c_h2_singlet_0
+2024-12-04 10:06:38,307 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:38,307 - INFO - task UUID: 5f0ac7ac-1dcc-46a6-bfa0-6e76c73a0bdd...
+2024-12-04 10:06:38,308 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,308 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,308 - INFO - number of supporting files: 2
+2024-12-04 10:06:38,308 - INFO - supporting data file UUID: 290cfb48-dbdd-4915-bbaf-b0bc69fa070c.
+2024-12-04 10:06:38,308 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz.
+2024-12-04 10:06:38,308 - INFO - assuming fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz is an FCIDUMP file.
+2024-12-04 10:06:38,318 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,318 - INFO - instance_data_object_uuid 290cfb48-dbdd-4915-bbaf-b0bc69fa070c is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,318 - INFO - supporting data file UUID: c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.
+2024-12-04 10:06:38,318 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk.
+2024-12-04 10:06:38,318 - INFO - assuming c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:38,318 - INFO - task UUID: 6a16e45d-545d-4827-9617-3c83fb323a97...
+2024-12-04 10:06:38,319 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,320 - INFO - number of orbitals:  115
+2024-12-04 10:06:38,320 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:38,320 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:38,320 - INFO - moving on ...
+2024-12-04 10:06:38,320 - INFO - task UUID: 8fa0ddcf-9b98-4144-8250-522f38c28b02...
+2024-12-04 10:06:38,321 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,321 - INFO - number of orbitals:  58
+2024-12-04 10:06:38,321 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:38,321 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:38,321 - INFO - moving on ...
+2024-12-04 10:06:38,321 - INFO - parsing ../problem_instances/problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
+2024-12-04 10:06:38,321 - INFO - problem_instance UUID: a8895776-3583-4884-fbc7-d6f9df21a7ac
+2024-12-04 10:06:38,321 - INFO - problem_instance short name: fe_red
+2024-12-04 10:06:38,322 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-04 10:06:38,322 - INFO - task UUID: 4970c526-817f-4c04-8d7e-797526d5948d...
+2024-12-04 10:06:38,322 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,322 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,322 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,323 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,323 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,323 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,323 - INFO - supporting data file UUID: 79e71b3e-6364-4972-b4b3-07841fa8ba97.
+2024-12-04 10:06:38,323 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.gz.
+2024-12-04 10:06:38,323 - INFO - assuming fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.gz is an FCIDUMP file.
+2024-12-04 10:06:38,333 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,334 - INFO - instance_data_object_uuid 79e71b3e-6364-4972-b4b3-07841fa8ba97 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,334 - INFO - task UUID: d27fb590-4e90-4d5a-bdb8-37fbf22f528b...
+2024-12-04 10:06:38,334 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,334 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,334 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,335 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,336 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,336 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,336 - INFO - supporting data file UUID: e8f72c80-2fde-4bdc-ac1e-07220942f1c2.
+2024-12-04 10:06:38,336 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.51_6acme_0.2_old.e8f72c80-2fde-4bdc-ac1e-07220942f1c2.gz.
+2024-12-04 10:06:38,336 - INFO - assuming fcidump.51_6acme_0.2_old.e8f72c80-2fde-4bdc-ac1e-07220942f1c2.gz is an FCIDUMP file.
+2024-12-04 10:06:38,346 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,346 - INFO - instance_data_object_uuid e8f72c80-2fde-4bdc-ac1e-07220942f1c2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,346 - INFO - task UUID: a7cd2501-2f67-4fcd-b428-f6620f3596fe...
+2024-12-04 10:06:38,346 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,347 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,347 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,348 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,348 - INFO - number of orbitals:  58
+2024-12-04 10:06:38,348 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:38,348 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:38,348 - INFO - moving on ...
+2024-12-04 10:06:38,348 - INFO - task UUID: d3bcc63c-57ad-4346-8290-e36447186440...
+2024-12-04 10:06:38,348 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,349 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,349 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,350 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,350 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,350 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,350 - INFO - supporting data file UUID: 379a0693-4ac3-4ff0-be33-7be3f6cad84f.
+2024-12-04 10:06:38,350 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.gz.
+2024-12-04 10:06:38,350 - INFO - assuming fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.gz is an FCIDUMP file.
+2024-12-04 10:06:38,361 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,361 - INFO - instance_data_object_uuid 379a0693-4ac3-4ff0-be33-7be3f6cad84f is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,361 - INFO - task UUID: 41907f9f-923d-49e3-80a9-519962110ae7...
+2024-12-04 10:06:38,361 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,361 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,361 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,363 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,363 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,363 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,363 - INFO - supporting data file UUID: 22ab7092-61bb-401f-ac43-912ec10ea48b.
+2024-12-04 10:06:38,363 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.54_ts56_0.2_old.22ab7092-61bb-401f-ac43-912ec10ea48b.gz.
+2024-12-04 10:06:38,364 - INFO - assuming fcidump.54_ts56_0.2_old.22ab7092-61bb-401f-ac43-912ec10ea48b.gz is an FCIDUMP file.
+2024-12-04 10:06:38,374 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,375 - INFO - instance_data_object_uuid 22ab7092-61bb-401f-ac43-912ec10ea48b is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,375 - INFO - task UUID: ad9ceeaf-d7be-46b7-95a9-15bfd33f5022...
+2024-12-04 10:06:38,375 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,375 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,375 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,376 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,377 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,377 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,377 - INFO - supporting data file UUID: 8a8780b0-a0ba-4b7e-9847-589302123e86.
+2024-12-04 10:06:38,377 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.55_ts56_0.2_old.8a8780b0-a0ba-4b7e-9847-589302123e86.gz.
+2024-12-04 10:06:38,377 - INFO - assuming fcidump.55_ts56_0.2_old.8a8780b0-a0ba-4b7e-9847-589302123e86.gz is an FCIDUMP file.
+2024-12-04 10:06:38,387 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,387 - INFO - instance_data_object_uuid 8a8780b0-a0ba-4b7e-9847-589302123e86 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,388 - INFO - task UUID: adecdd92-73c7-416d-90da-b7a3da7ed50b...
+2024-12-04 10:06:38,388 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,388 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,388 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,389 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,389 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,390 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,390 - INFO - supporting data file UUID: e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.
+2024-12-04 10:06:38,390 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.gz.
+2024-12-04 10:06:38,390 - INFO - assuming fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.gz is an FCIDUMP file.
+2024-12-04 10:06:38,399 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,400 - INFO - instance_data_object_uuid e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,400 - INFO - task UUID: 03c70feb-49b8-4113-831a-05e3ae55c66b...
+2024-12-04 10:06:38,400 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,400 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,400 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,401 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,402 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,402 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,402 - INFO - supporting data file UUID: eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.
+2024-12-04 10:06:38,402 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.57_5_0.2_old.eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.gz.
+2024-12-04 10:06:38,402 - INFO - assuming fcidump.57_5_0.2_old.eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.gz is an FCIDUMP file.
+2024-12-04 10:06:38,411 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,412 - INFO - instance_data_object_uuid eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,412 - INFO - task UUID: 0e936335-6370-4587-92f0-02eafaf650ed...
+2024-12-04 10:06:38,412 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,412 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,412 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,413 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,414 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,414 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,414 - INFO - supporting data file UUID: 5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.
+2024-12-04 10:06:38,414 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.58_5_0.2_old.5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.gz.
+2024-12-04 10:06:38,414 - INFO - assuming fcidump.58_5_0.2_old.5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.gz is an FCIDUMP file.
+2024-12-04 10:06:38,424 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,424 - INFO - instance_data_object_uuid 5f3178b5-0ad3-469a-ae08-e9ecdc637ed3 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,424 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
+2024-12-04 10:06:38,424 - INFO - problem_instance UUID: 3aaf0bb4-b412-4746-922a-c380b4024d00
+2024-12-04 10:06:38,424 - INFO - problem_instance short name: planted_solution_0007
+2024-12-04 10:06:38,424 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:38,424 - INFO - task UUID: d3c058ec-9b13-4a9a-aba0-d3f19091c47b...
+2024-12-04 10:06:38,425 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,426 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,426 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,426 - INFO - supporting data file UUID: c594d63e-29c7-462a-b385-f70c6d7d8350.
+2024-12-04 10:06:38,426 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz.
+2024-12-04 10:06:38,426 - INFO - assuming fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz is an FCIDUMP file.
+2024-12-04 10:06:38,436 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,436 - INFO - instance_data_object_uuid c594d63e-29c7-462a-b385-f70c6d7d8350 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,436 - INFO - parsing ../problem_instances/problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json
+2024-12-04 10:06:38,436 - INFO - problem_instance UUID: e3e78b41-577d-4536-a63f-7e968eeb6493
+2024-12-04 10:06:38,437 - INFO - problem_instance short name: f2_0
+2024-12-04 10:06:38,437 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:38,437 - INFO - task UUID: 94fc2317-29af-43a1-aaec-dade9850ca27...
+2024-12-04 10:06:38,438 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,438 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,438 - INFO - number of supporting files: 2
+2024-12-04 10:06:38,438 - INFO - supporting data file UUID: ac269a87-2bc4-458e-8f4a-64f524c77044.
+2024-12-04 10:06:38,438 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz.
+2024-12-04 10:06:38,438 - INFO - assuming fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz is an FCIDUMP file.
+2024-12-04 10:06:38,448 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,448 - INFO - instance_data_object_uuid ac269a87-2bc4-458e-8f4a-64f524c77044 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,448 - INFO - supporting data file UUID: 6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.
+2024-12-04 10:06:38,448 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk.
+2024-12-04 10:06:38,448 - INFO - assuming f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:38,448 - INFO - task UUID: fa8e83f2-cec5-4609-9b77-d713608a6b53...
+2024-12-04 10:06:38,450 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,450 - INFO - number of orbitals:  110
+2024-12-04 10:06:38,450 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:38,450 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:38,450 - INFO - moving on ...
+2024-12-04 10:06:38,450 - INFO - task UUID: 3fb371ad-c738-40ae-b9ae-80e5bce8f2ac...
+2024-12-04 10:06:38,451 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,451 - INFO - number of orbitals:  60
+2024-12-04 10:06:38,451 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:38,451 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:38,451 - INFO - moving on ...
+2024-12-04 10:06:38,451 - INFO - parsing ../problem_instances/problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json
+2024-12-04 10:06:38,451 - INFO - problem_instance UUID: 1d0b8322-24b3-407a-8246-07444bb020be
+2024-12-04 10:06:38,451 - INFO - problem_instance short name: s_o2_0
+2024-12-04 10:06:38,451 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:38,452 - INFO - task UUID: c7cd47fa-1bbd-4859-a0c8-3fd5c287c6db...
+2024-12-04 10:06:38,452 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,453 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,453 - INFO - number of supporting files: 2
+2024-12-04 10:06:38,453 - INFO - supporting data file UUID: 42f8e26e-4707-41e4-8b0a-c099a8a4145c.
+2024-12-04 10:06:38,453 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.s_o2_cc-pVDZ.42f8e26e-4707-41e4-8b0a-c099a8a4145c.gz.
+2024-12-04 10:06:38,453 - INFO - assuming fcidump.s_o2_cc-pVDZ.42f8e26e-4707-41e4-8b0a-c099a8a4145c.gz is an FCIDUMP file.
+2024-12-04 10:06:38,463 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,463 - INFO - instance_data_object_uuid 42f8e26e-4707-41e4-8b0a-c099a8a4145c is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,463 - INFO - supporting data file UUID: 8fff4715-cce7-4f70-8fda-582dc3ce714f.
+2024-12-04 10:06:38,463 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/s_o2_cc-pVDZ.8fff4715-cce7-4f70-8fda-582dc3ce714f.chk.
+2024-12-04 10:06:38,463 - INFO - assuming s_o2_cc-pVDZ.8fff4715-cce7-4f70-8fda-582dc3ce714f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:38,463 - INFO - task UUID: 84243fc5-4284-4393-bb1d-b73bf600eb26...
+2024-12-04 10:06:38,464 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,464 - INFO - number of orbitals:  94
+2024-12-04 10:06:38,464 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:38,464 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:38,464 - INFO - moving on ...
+2024-12-04 10:06:38,464 - INFO - parsing ../problem_instances/problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json
+2024-12-04 10:06:38,465 - INFO - problem_instance UUID: 1448d27d-bfa9-470f-a6c8-864a295b66f4
+2024-12-04 10:06:38,465 - INFO - problem_instance short name: Cu_0
+2024-12-04 10:06:38,465 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:38,465 - INFO - task UUID: 7f0518e8-e2c8-4912-8268-4de4cd504084...
+2024-12-04 10:06:38,466 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,466 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,466 - INFO - number of supporting files: 2
+2024-12-04 10:06:38,466 - INFO - supporting data file UUID: 48434e2f-f09e-474e-b98c-af180386a258.
+2024-12-04 10:06:38,466 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu0_vdz.48434e2f-f09e-474e-b98c-af180386a258.gz.
+2024-12-04 10:06:38,466 - INFO - assuming fcidump.Cu0_vdz.48434e2f-f09e-474e-b98c-af180386a258.gz is an FCIDUMP file.
+2024-12-04 10:06:38,475 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,475 - INFO - instance_data_object_uuid 48434e2f-f09e-474e-b98c-af180386a258 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,475 - INFO - supporting data file UUID: 08885387-3319-4489-9487-56a333abf06b.
+2024-12-04 10:06:38,475 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cu0_vdz.08885387-3319-4489-9487-56a333abf06b.chk.
+2024-12-04 10:06:38,475 - INFO - assuming Cu0_vdz.08885387-3319-4489-9487-56a333abf06b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:38,476 - INFO - task UUID: 0f5171c4-cf55-4a82-99a2-c72edebce9c9...
+2024-12-04 10:06:38,476 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,477 - INFO - number of orbitals:  88
+2024-12-04 10:06:38,477 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:38,477 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:38,477 - INFO - moving on ...
+2024-12-04 10:06:38,477 - INFO - parsing ../problem_instances/problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json
+2024-12-04 10:06:38,477 - INFO - problem_instance UUID: d5c7ab73-dfc1-499e-9027-601476004107
+2024-12-04 10:06:38,477 - INFO - problem_instance short name: Cu_1
+2024-12-04 10:06:38,477 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:38,477 - INFO - task UUID: 5f5fee92-5821-4d38-a54a-d204660f205f...
+2024-12-04 10:06:38,478 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,478 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,478 - INFO - number of supporting files: 2
+2024-12-04 10:06:38,478 - INFO - supporting data file UUID: 6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.
+2024-12-04 10:06:38,478 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu1_vdz.6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.gz.
+2024-12-04 10:06:38,478 - INFO - assuming fcidump.Cu1_vdz.6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.gz is an FCIDUMP file.
+2024-12-04 10:06:38,488 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,488 - INFO - instance_data_object_uuid 6facf2d4-6cb3-49b6-8b66-3bd21c1461ec is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,488 - INFO - supporting data file UUID: 36737c9f-2f69-4963-91a1-daf7a2a3fcfd.
+2024-12-04 10:06:38,488 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cu1_vdz.36737c9f-2f69-4963-91a1-daf7a2a3fcfd.chk.
+2024-12-04 10:06:38,488 - INFO - assuming Cu1_vdz.36737c9f-2f69-4963-91a1-daf7a2a3fcfd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:38,488 - INFO - task UUID: 1c7f5399-8982-4daf-81a5-7cef4e4588cc...
+2024-12-04 10:06:38,489 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,489 - INFO - number of orbitals:  88
+2024-12-04 10:06:38,490 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:38,490 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:38,490 - INFO - moving on ...
+2024-12-04 10:06:38,490 - INFO - parsing ../problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json
+2024-12-04 10:06:38,490 - INFO - problem_instance UUID: 3f141f05-532b-478d-b38a-2ae07baadc88
+2024-12-04 10:06:38,490 - INFO - problem_instance short name: na_cl_0
+2024-12-04 10:06:38,490 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:38,490 - INFO - task UUID: da831b60-89ce-4c01-96f9-c9f8a4512aab...
+2024-12-04 10:06:38,491 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,491 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,491 - INFO - number of supporting files: 2
+2024-12-04 10:06:38,491 - INFO - supporting data file UUID: cd31956d-bef5-4112-9959-510170644e72.
+2024-12-04 10:06:38,491 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz.
+2024-12-04 10:06:38,491 - INFO - assuming fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz is an FCIDUMP file.
+2024-12-04 10:06:38,501 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,501 - INFO - instance_data_object_uuid cd31956d-bef5-4112-9959-510170644e72 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,501 - INFO - supporting data file UUID: 54f78447-2f62-48c7-a584-037808c4e08c.
+2024-12-04 10:06:38,501 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk.
+2024-12-04 10:06:38,501 - INFO - assuming na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:38,501 - INFO - task UUID: a2f9649f-0f47-4a5d-a6a7-b0bebc848797...
+2024-12-04 10:06:38,502 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,502 - INFO - number of orbitals:  118
+2024-12-04 10:06:38,502 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:38,502 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:38,502 - INFO - moving on ...
+2024-12-04 10:06:38,503 - INFO - task UUID: 01ec60f7-d38a-4c33-a498-659a388e10ee...
+2024-12-04 10:06:38,503 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,504 - INFO - number of orbitals:  68
+2024-12-04 10:06:38,504 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:38,504 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:38,504 - INFO - moving on ...
+2024-12-04 10:06:38,504 - INFO - parsing ../problem_instances/problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json
+2024-12-04 10:06:38,504 - INFO - problem_instance UUID: 892e3341-7186-44c6-9a1a-20f270ddc8b8
+2024-12-04 10:06:38,504 - INFO - problem_instance short name: h_f_0
+2024-12-04 10:06:38,504 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:38,504 - INFO - task UUID: b59bd259-4941-4cec-bca5-e2795c35d8e0...
+2024-12-04 10:06:38,505 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,505 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,505 - INFO - number of supporting files: 2
+2024-12-04 10:06:38,505 - INFO - supporting data file UUID: b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.
+2024-12-04 10:06:38,505 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz.
+2024-12-04 10:06:38,505 - INFO - assuming fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz is an FCIDUMP file.
+2024-12-04 10:06:38,515 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,515 - INFO - instance_data_object_uuid b93a2eeb-79c3-4f98-8919-f5e0aaedcea7 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,515 - INFO - supporting data file UUID: 3bb657ac-2131-4ee7-9859-9e4ff876245a.
+2024-12-04 10:06:38,515 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk.
+2024-12-04 10:06:38,515 - INFO - assuming h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:38,515 - INFO - task UUID: 9e3c577f-a25d-42f5-a809-61dfb63a52de...
+2024-12-04 10:06:38,516 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,516 - INFO - number of orbitals:  85
+2024-12-04 10:06:38,516 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:38,516 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:38,516 - INFO - moving on ...
+2024-12-04 10:06:38,517 - INFO - task UUID: daa86ad6-bda9-4d47-a50d-4ec34801bd82...
+2024-12-04 10:06:38,517 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,518 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,518 - INFO - number of supporting files: 2
+2024-12-04 10:06:38,518 - INFO - supporting data file UUID: 819ffa8e-51ee-4e78-aa07-17686d7a9488.
+2024-12-04 10:06:38,518 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.gz.
+2024-12-04 10:06:38,518 - INFO - assuming fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.gz is an FCIDUMP file.
+2024-12-04 10:06:38,528 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,528 - INFO - instance_data_object_uuid 819ffa8e-51ee-4e78-aa07-17686d7a9488 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,528 - INFO - supporting data file UUID: 7369a736-b751-4ace-a057-7f6a07194ffa.
+2024-12-04 10:06:38,528 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVTZ.7369a736-b751-4ace-a057-7f6a07194ffa.chk.
+2024-12-04 10:06:38,528 - INFO - assuming h_f_cc-pVTZ.7369a736-b751-4ace-a057-7f6a07194ffa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:38,528 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
+2024-12-04 10:06:38,528 - INFO - problem_instance UUID: b57eb979-5c09-4974-97b4-5862e109a1ae
+2024-12-04 10:06:38,528 - INFO - problem_instance short name: planted_solution_0008
+2024-12-04 10:06:38,528 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:38,528 - INFO - task UUID: af56de36-35aa-44b9-8eb7-b9c1e8f7d0f3...
+2024-12-04 10:06:38,529 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,530 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,530 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,530 - INFO - supporting data file UUID: 44060124-8f2d-4a91-80a9-5a29f0f4f716.
+2024-12-04 10:06:38,530 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz.
+2024-12-04 10:06:38,530 - INFO - assuming fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz is an FCIDUMP file.
+2024-12-04 10:06:38,540 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,540 - INFO - instance_data_object_uuid 44060124-8f2d-4a91-80a9-5a29f0f4f716 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,540 - INFO - parsing ../problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json
+2024-12-04 10:06:38,540 - INFO - problem_instance UUID: 19cada59-64cc-466c-8809-782a4f574dcc
+2024-12-04 10:06:38,540 - INFO - problem_instance short name: be_0
+2024-12-04 10:06:38,540 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:38,540 - INFO - task UUID: 3fb92ecd-bcbc-43dd-9f29-aa56ea646b75...
+2024-12-04 10:06:38,541 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,542 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,542 - INFO - number of supporting files: 2
+2024-12-04 10:06:38,542 - INFO - supporting data file UUID: cc2b3628-dc13-4a95-8765-37211a995068.
+2024-12-04 10:06:38,542 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz.
+2024-12-04 10:06:38,542 - INFO - assuming fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz is an FCIDUMP file.
+2024-12-04 10:06:38,552 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,552 - INFO - instance_data_object_uuid cc2b3628-dc13-4a95-8765-37211a995068 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,552 - INFO - supporting data file UUID: 79b642b0-4c36-4be3-813f-815ff5d4b99b.
+2024-12-04 10:06:38,552 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk.
+2024-12-04 10:06:38,552 - INFO - assuming be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:38,552 - INFO - task UUID: afdc2f74-eb52-41ae-b72a-30e5a4c07013...
+2024-12-04 10:06:38,553 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,553 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,553 - INFO - number of supporting files: 2
+2024-12-04 10:06:38,553 - INFO - supporting data file UUID: f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.
+2024-12-04 10:06:38,554 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVQZ.f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.gz.
+2024-12-04 10:06:38,554 - INFO - assuming fcidump.be_cc-pVQZ.f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.gz is an FCIDUMP file.
+2024-12-04 10:06:38,563 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,564 - INFO - instance_data_object_uuid f9afcdc1-ce5c-40dd-ae18-0afc933da5bb is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,564 - INFO - supporting data file UUID: 26c5cd51-33c9-4c10-969e-07daa488861d.
+2024-12-04 10:06:38,564 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVQZ.26c5cd51-33c9-4c10-969e-07daa488861d.chk.
+2024-12-04 10:06:38,564 - INFO - assuming be_cc-pVQZ.26c5cd51-33c9-4c10-969e-07daa488861d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:38,564 - INFO - task UUID: 543e2ed4-a12d-495b-a246-1e4d905ad4a3...
+2024-12-04 10:06:38,565 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,565 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,565 - INFO - number of supporting files: 2
+2024-12-04 10:06:38,565 - INFO - supporting data file UUID: fdc83bd0-c9bd-47da-abee-99b743b36494.
+2024-12-04 10:06:38,565 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz.
+2024-12-04 10:06:38,565 - INFO - assuming fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz is an FCIDUMP file.
+2024-12-04 10:06:38,575 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,576 - INFO - instance_data_object_uuid fdc83bd0-c9bd-47da-abee-99b743b36494 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,576 - INFO - supporting data file UUID: fedfefb8-56ab-4bf5-8607-fe3950fd5962.
+2024-12-04 10:06:38,576 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk.
+2024-12-04 10:06:38,576 - INFO - assuming be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:38,576 - INFO - parsing ../problem_instances/problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json
+2024-12-04 10:06:38,576 - INFO - problem_instance UUID: 1c3155e0-3679-4eff-bed0-57a1082672c3
+2024-12-04 10:06:38,576 - INFO - problem_instance short name: c_o_0
+2024-12-04 10:06:38,576 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:38,576 - INFO - task UUID: 02588640-a5ae-48e6-b28b-f6759886ab70...
+2024-12-04 10:06:38,577 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,577 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,577 - INFO - number of supporting files: 2
+2024-12-04 10:06:38,577 - INFO - supporting data file UUID: 5de3dbbd-1d79-45c9-ac75-4140ae123baa.
+2024-12-04 10:06:38,577 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz.
+2024-12-04 10:06:38,578 - INFO - assuming fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz is an FCIDUMP file.
+2024-12-04 10:06:38,587 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,587 - INFO - instance_data_object_uuid 5de3dbbd-1d79-45c9-ac75-4140ae123baa is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,587 - INFO - supporting data file UUID: b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.
+2024-12-04 10:06:38,587 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk.
+2024-12-04 10:06:38,587 - INFO - assuming c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:38,588 - INFO - task UUID: 7ea61c79-c0e5-453b-8fd0-b176cb8821a7...
+2024-12-04 10:06:38,588 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,589 - INFO - number of orbitals:  110
+2024-12-04 10:06:38,589 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:38,589 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:38,589 - INFO - moving on ...
+2024-12-04 10:06:38,589 - INFO - task UUID: a92f6594-5ccc-4385-9cb5-8c21b4407dcf...
+2024-12-04 10:06:38,590 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,590 - INFO - number of orbitals:  60
+2024-12-04 10:06:38,590 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:38,590 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:38,590 - INFO - moving on ...
+2024-12-04 10:06:38,590 - INFO - parsing ../problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json
+2024-12-04 10:06:38,590 - INFO - problem_instance UUID: a0a07bfe-aac2-4d61-9425-009953899b3b
+2024-12-04 10:06:38,590 - INFO - problem_instance short name: si_h2_singlet_0
+2024-12-04 10:06:38,590 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:38,590 - INFO - task UUID: 240f7830-f4e1-4301-b0af-ab8936851796...
+2024-12-04 10:06:38,591 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,591 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,591 - INFO - number of supporting files: 2
+2024-12-04 10:06:38,591 - INFO - supporting data file UUID: 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.
+2024-12-04 10:06:38,591 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz.
+2024-12-04 10:06:38,591 - INFO - assuming fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz is an FCIDUMP file.
+2024-12-04 10:06:38,601 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,601 - INFO - instance_data_object_uuid 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,601 - INFO - supporting data file UUID: d08c3329-01e1-46ce-b57b-25dfe315271e.
+2024-12-04 10:06:38,601 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk.
+2024-12-04 10:06:38,601 - INFO - assuming si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:38,601 - INFO - task UUID: 50de76ad-110a-4c09-836a-64cc60c87f9a...
+2024-12-04 10:06:38,602 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,602 - INFO - number of orbitals:  119
+2024-12-04 10:06:38,603 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:38,603 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:38,603 - INFO - moving on ...
+2024-12-04 10:06:38,603 - INFO - task UUID: 5e1dcd34-1373-4f34-b9df-d738a8cf4db6...
+2024-12-04 10:06:38,604 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,604 - INFO - number of orbitals:  62
+2024-12-04 10:06:38,604 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:38,604 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:38,604 - INFO - moving on ...
+2024-12-04 10:06:38,604 - INFO - parsing ../problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
+2024-12-04 10:06:38,604 - INFO - problem_instance UUID: dc8bdc56-5ebd-4996-6b81-81b1a06d8c76
+2024-12-04 10:06:38,604 - INFO - problem_instance short name: blue_dimer
+2024-12-04 10:06:38,604 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-04 10:06:38,604 - INFO - task UUID: 9da97ef6-4bad-4c82-8576-9b8e539a7ba8...
+2024-12-04 10:06:38,604 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,604 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,604 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,605 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,606 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,606 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,606 - INFO - supporting data file UUID: 46967cfc-d867-40e8-bef0-9655c46cef29.
+2024-12-04 10:06:38,606 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz.
+2024-12-04 10:06:38,606 - INFO - assuming fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz is an FCIDUMP file.
+2024-12-04 10:06:38,616 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,616 - INFO - instance_data_object_uuid 46967cfc-d867-40e8-bef0-9655c46cef29 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,616 - INFO - task UUID: f20db1b1-86e3-4ddf-96ff-a6d37f331935...
+2024-12-04 10:06:38,616 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,617 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,617 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,618 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,618 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,618 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,618 - INFO - supporting data file UUID: 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.
+2024-12-04 10:06:38,618 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz.
+2024-12-04 10:06:38,618 - INFO - assuming fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz is an FCIDUMP file.
+2024-12-04 10:06:38,628 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,629 - INFO - instance_data_object_uuid 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,629 - INFO - task UUID: 742be33c-0982-4b06-b324-1d86242e28d9...
+2024-12-04 10:06:38,629 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,629 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,629 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,630 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,631 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,631 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,631 - INFO - supporting data file UUID: 7db0f859-073f-46af-9325-016a67229a4b.
+2024-12-04 10:06:38,631 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz.
+2024-12-04 10:06:38,631 - INFO - assuming fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz is an FCIDUMP file.
+2024-12-04 10:06:38,640 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,641 - INFO - instance_data_object_uuid 7db0f859-073f-46af-9325-016a67229a4b is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,641 - INFO - task UUID: 3b49563d-948a-4ecb-84a0-d3c0c2c0d217...
+2024-12-04 10:06:38,641 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,641 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,641 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,642 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,643 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,643 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,643 - INFO - supporting data file UUID: 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.
+2024-12-04 10:06:38,643 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz.
+2024-12-04 10:06:38,643 - INFO - assuming fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz is an FCIDUMP file.
+2024-12-04 10:06:38,655 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,656 - INFO - instance_data_object_uuid 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,656 - INFO - task UUID: 950da653-13ce-4cd7-95d8-5045ab03d4bc...
+2024-12-04 10:06:38,656 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,656 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,656 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,658 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,659 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,659 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,659 - INFO - supporting data file UUID: a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.
+2024-12-04 10:06:38,659 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz.
+2024-12-04 10:06:38,659 - INFO - assuming fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz is an FCIDUMP file.
+2024-12-04 10:06:38,674 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,674 - INFO - instance_data_object_uuid a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,674 - INFO - task UUID: 13821f5c-78a6-485c-9006-a17a234cde9f...
+2024-12-04 10:06:38,674 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,674 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,674 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,675 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,676 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,676 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,676 - INFO - supporting data file UUID: d9707874-28d5-48b6-824e-a2e6c8753437.
+2024-12-04 10:06:38,676 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz.
+2024-12-04 10:06:38,676 - INFO - assuming fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz is an FCIDUMP file.
+2024-12-04 10:06:38,686 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,686 - INFO - instance_data_object_uuid d9707874-28d5-48b6-824e-a2e6c8753437 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,686 - INFO - task UUID: 765594e5-44ac-41a2-89a7-f2ac03536379...
+2024-12-04 10:06:38,686 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,686 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,686 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,688 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,688 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,688 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,688 - INFO - supporting data file UUID: 727ab190-e399-4bb6-a9b3-20ae57789bac.
+2024-12-04 10:06:38,688 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz.
+2024-12-04 10:06:38,688 - INFO - assuming fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz is an FCIDUMP file.
+2024-12-04 10:06:38,699 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,699 - INFO - instance_data_object_uuid 727ab190-e399-4bb6-a9b3-20ae57789bac is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,699 - INFO - task UUID: 858b9683-fc6c-4ebe-8c33-27f0d848f24f...
+2024-12-04 10:06:38,699 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,699 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,699 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,700 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,701 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,701 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,701 - INFO - supporting data file UUID: e986eb83-6b9d-439e-85ca-a9b931eef4a2.
+2024-12-04 10:06:38,701 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz.
+2024-12-04 10:06:38,701 - INFO - assuming fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz is an FCIDUMP file.
+2024-12-04 10:06:38,712 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,712 - INFO - instance_data_object_uuid e986eb83-6b9d-439e-85ca-a9b931eef4a2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,712 - INFO - task UUID: 1a013e9f-7eab-4a1b-b486-1d9e2d99e754...
+2024-12-04 10:06:38,712 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,712 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,712 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,713 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,714 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,714 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,714 - INFO - supporting data file UUID: 6bf3207c-664b-4ed3-8e74-82b42e277234.
+2024-12-04 10:06:38,714 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz.
+2024-12-04 10:06:38,714 - INFO - assuming fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz is an FCIDUMP file.
+2024-12-04 10:06:38,725 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,725 - INFO - instance_data_object_uuid 6bf3207c-664b-4ed3-8e74-82b42e277234 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,725 - INFO - task UUID: 001a0d11-165a-49c5-a334-643023029f40...
+2024-12-04 10:06:38,725 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,725 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,725 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,726 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,727 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,727 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,727 - INFO - supporting data file UUID: fb3ecfad-6450-423e-aa58-d5cddab6f0f6.
+2024-12-04 10:06:38,727 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz.
+2024-12-04 10:06:38,727 - INFO - assuming fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz is an FCIDUMP file.
+2024-12-04 10:06:38,737 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,737 - INFO - instance_data_object_uuid fb3ecfad-6450-423e-aa58-d5cddab6f0f6 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,737 - INFO - task UUID: 1c9508e3-b9fe-44f1-ae58-c6339ef43f47...
+2024-12-04 10:06:38,737 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,738 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,738 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,739 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,739 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,739 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,739 - INFO - supporting data file UUID: dc406285-bac1-4b99-afbf-06728b7d699b.
+2024-12-04 10:06:38,740 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz.
+2024-12-04 10:06:38,740 - INFO - assuming fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz is an FCIDUMP file.
+2024-12-04 10:06:38,750 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,750 - INFO - instance_data_object_uuid dc406285-bac1-4b99-afbf-06728b7d699b is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,750 - INFO - task UUID: 6713517a-ab65-4381-aae1-0839dcd6c1a0...
+2024-12-04 10:06:38,750 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,750 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,750 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,751 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,752 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,752 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,752 - INFO - supporting data file UUID: af9d6a83-7898-4c13-80eb-a83a533ebf2d.
+2024-12-04 10:06:38,752 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz.
+2024-12-04 10:06:38,752 - INFO - assuming fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz is an FCIDUMP file.
+2024-12-04 10:06:38,762 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,763 - INFO - instance_data_object_uuid af9d6a83-7898-4c13-80eb-a83a533ebf2d is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,763 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
+2024-12-04 10:06:38,763 - INFO - problem_instance UUID: 3d3b9e8a-7842-4ca1-bd82-eddb9804972d
+2024-12-04 10:06:38,763 - INFO - problem_instance short name: planted_solution_0001
+2024-12-04 10:06:38,763 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:38,763 - INFO - task UUID: be3812d3-5975-4736-8a23-96d64e50e66a...
+2024-12-04 10:06:38,764 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,764 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,764 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,764 - INFO - supporting data file UUID: 3add17d8-cb86-4ae5-8474-96d272269d80.
+2024-12-04 10:06:38,764 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz.
+2024-12-04 10:06:38,764 - INFO - assuming fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz is an FCIDUMP file.
+2024-12-04 10:06:38,775 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,776 - INFO - instance_data_object_uuid 3add17d8-cb86-4ae5-8474-96d272269d80 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,776 - INFO - parsing ../problem_instances/problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json
+2024-12-04 10:06:38,776 - INFO - problem_instance UUID: 18e1973e-d6cf-48d6-9ca4-c1af21ff7c98
+2024-12-04 10:06:38,776 - INFO - problem_instance short name: V_1
+2024-12-04 10:06:38,776 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:38,776 - INFO - task UUID: 6d0f8edd-507f-43d5-9960-9ad49532ee42...
+2024-12-04 10:06:38,777 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,777 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,777 - INFO - number of supporting files: 2
+2024-12-04 10:06:38,778 - INFO - supporting data file UUID: cf7aa422-2b82-4d7c-a031-8923e1fc8a41.
+2024-12-04 10:06:38,778 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V1_vdz.cf7aa422-2b82-4d7c-a031-8923e1fc8a41.gz.
+2024-12-04 10:06:38,778 - INFO - assuming fcidump.V1_vdz.cf7aa422-2b82-4d7c-a031-8923e1fc8a41.gz is an FCIDUMP file.
+2024-12-04 10:06:38,788 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,788 - INFO - instance_data_object_uuid cf7aa422-2b82-4d7c-a031-8923e1fc8a41 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,788 - INFO - supporting data file UUID: 722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.
+2024-12-04 10:06:38,788 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/V1_vdz.722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.chk.
+2024-12-04 10:06:38,788 - INFO - assuming V1_vdz.722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:38,788 - INFO - task UUID: 106deaf8-422f-4e06-bf25-6191abd6eecf...
+2024-12-04 10:06:38,789 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,789 - INFO - number of orbitals:  88
+2024-12-04 10:06:38,790 - INFO - too many orbitals!  we are only considering max_num_orbitals 55.
+2024-12-04 10:06:38,790 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:38,790 - INFO - moving on ...
+2024-12-04 10:06:38,790 - INFO - parsing ../problem_instances/problem_instance.ru_macho.b78a10f2-ce8a-43c0-69ec-4cf666d8e85c.json
+2024-12-04 10:06:38,790 - INFO - problem_instance UUID: b78a10f2-ce8a-43c0-69ec-4cf666d8e85c
+2024-12-04 10:06:38,790 - INFO - problem_instance short name: ru_macho
+2024-12-04 10:06:38,790 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-04 10:06:38,790 - INFO - task UUID: 4357d5bb-ed2b-466a-947b-e868afb81d3d...
+2024-12-04 10:06:38,790 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,790 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,790 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,791 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,792 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,792 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,792 - INFO - supporting data file UUID: 1dc29784-ab7f-45a1-9821-31fea4363d74.
+2024-12-04 10:06:38,792 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz.
+2024-12-04 10:06:38,792 - INFO - assuming fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz is an FCIDUMP file.
+2024-12-04 10:06:38,802 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,802 - INFO - instance_data_object_uuid 1dc29784-ab7f-45a1-9821-31fea4363d74 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,802 - INFO - task UUID: b164af91-a758-445c-8e78-610ffd2ad795...
+2024-12-04 10:06:38,802 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,802 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,802 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,804 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,804 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,804 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,804 - INFO - supporting data file UUID: 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.
+2024-12-04 10:06:38,804 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz.
+2024-12-04 10:06:38,804 - INFO - assuming fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz is an FCIDUMP file.
+2024-12-04 10:06:38,814 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,815 - INFO - instance_data_object_uuid 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,815 - INFO - task UUID: 28bd4997-c04c-4914-9984-0101713041fe...
+2024-12-04 10:06:38,815 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,815 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,815 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,816 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,817 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,817 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,817 - INFO - supporting data file UUID: 587f69a8-4295-4d6d-811e-0eacfbc5f6dd.
+2024-12-04 10:06:38,817 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz.
+2024-12-04 10:06:38,817 - INFO - assuming fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz is an FCIDUMP file.
+2024-12-04 10:06:38,827 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,827 - INFO - instance_data_object_uuid 587f69a8-4295-4d6d-811e-0eacfbc5f6dd is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,827 - INFO - task UUID: dcf2b441-b297-4a89-ae18-5778ec2d674d...
+2024-12-04 10:06:38,827 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,827 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,827 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,828 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,829 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,829 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,829 - INFO - supporting data file UUID: 46aea10c-d57f-4133-9837-3c57d474d9a2.
+2024-12-04 10:06:38,829 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz.
+2024-12-04 10:06:38,829 - INFO - assuming fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz is an FCIDUMP file.
+2024-12-04 10:06:38,839 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,839 - INFO - instance_data_object_uuid 46aea10c-d57f-4133-9837-3c57d474d9a2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,840 - INFO - task UUID: 6346b7fe-a4a5-4b10-a79b-706d4339923e...
+2024-12-04 10:06:38,840 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,840 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,840 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,841 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,842 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,842 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,842 - INFO - supporting data file UUID: 496aaf89-2cdf-43cf-8b25-246e915cc8b5.
+2024-12-04 10:06:38,842 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz.
+2024-12-04 10:06:38,842 - INFO - assuming fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz is an FCIDUMP file.
+2024-12-04 10:06:38,853 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,853 - INFO - instance_data_object_uuid 496aaf89-2cdf-43cf-8b25-246e915cc8b5 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,853 - INFO - task UUID: 68db6781-dd54-43c4-b667-7b754c4d5cdb...
+2024-12-04 10:06:38,853 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,853 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,853 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,855 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,855 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,855 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,855 - INFO - supporting data file UUID: 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.
+2024-12-04 10:06:38,855 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz.
+2024-12-04 10:06:38,855 - INFO - assuming fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz is an FCIDUMP file.
+2024-12-04 10:06:38,866 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,867 - INFO - instance_data_object_uuid 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,867 - INFO - task UUID: d3ecd428-ee03-4d8b-aa14-af4d935781ed...
+2024-12-04 10:06:38,867 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,867 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,867 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,868 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,869 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,869 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,869 - INFO - supporting data file UUID: e5e63f77-dbaa-431c-a53f-93c0f4c0758d.
+2024-12-04 10:06:38,869 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.4_ts_ru_macho_co2_noncan_0.2_new.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.gz.
+2024-12-04 10:06:38,869 - INFO - assuming fcidump.4_ts_ru_macho_co2_noncan_0.2_new.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.gz is an FCIDUMP file.
+2024-12-04 10:06:38,880 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,880 - INFO - instance_data_object_uuid e5e63f77-dbaa-431c-a53f-93c0f4c0758d is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,880 - INFO - task UUID: 89253c8f-0f01-4046-a138-1bada22f0a6a...
+2024-12-04 10:06:38,880 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,880 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,880 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,882 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,882 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,883 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,883 - INFO - supporting data file UUID: d7bea809-6e34-49f8-8daf-8d728dd18268.
+2024-12-04 10:06:38,883 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz.
+2024-12-04 10:06:38,883 - INFO - assuming fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz is an FCIDUMP file.
+2024-12-04 10:06:38,894 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,894 - INFO - instance_data_object_uuid d7bea809-6e34-49f8-8daf-8d728dd18268 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,894 - INFO - task UUID: 842d2152-2f91-4dce-b088-7ed26afb2381...
+2024-12-04 10:06:38,894 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:38,895 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:38,895 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:38,896 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,897 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,897 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,897 - INFO - supporting data file UUID: 73ae455f-a729-4fac-a626-5654b03c1ef5.
+2024-12-04 10:06:38,897 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.6_ts_ru_macho_melact_noncan_0.2_new.73ae455f-a729-4fac-a626-5654b03c1ef5.gz.
+2024-12-04 10:06:38,897 - INFO - assuming fcidump.6_ts_ru_macho_melact_noncan_0.2_new.73ae455f-a729-4fac-a626-5654b03c1ef5.gz is an FCIDUMP file.
+2024-12-04 10:06:38,909 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,910 - INFO - instance_data_object_uuid 73ae455f-a729-4fac-a626-5654b03c1ef5 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,910 - INFO - parsing ../problem_instances/problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json
+2024-12-04 10:06:38,910 - INFO - problem_instance UUID: 2e61ba35-b6b0-42b5-b3e8-d25bd83145ba
+2024-12-04 10:06:38,910 - INFO - problem_instance short name: p2_0
+2024-12-04 10:06:38,910 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:38,910 - INFO - task UUID: 084acde0-d1c7-4721-aa45-acb4832e0998...
+2024-12-04 10:06:38,912 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,912 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,912 - INFO - number of supporting files: 2
+2024-12-04 10:06:38,912 - INFO - supporting data file UUID: 7702bafa-2620-4d12-8ec6-e8c6246d385a.
+2024-12-04 10:06:38,912 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz.
+2024-12-04 10:06:38,912 - INFO - assuming fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz is an FCIDUMP file.
+2024-12-04 10:06:38,924 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,925 - INFO - instance_data_object_uuid 7702bafa-2620-4d12-8ec6-e8c6246d385a is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,925 - INFO - supporting data file UUID: f08ade09-d3e1-469c-8d7f-3a6b8734e06e.
+2024-12-04 10:06:38,925 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk.
+2024-12-04 10:06:38,925 - INFO - assuming p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:38,925 - INFO - task UUID: e61df0de-0a97-4204-9fb9-3995c30d7999...
+2024-12-04 10:06:38,927 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,927 - INFO - number of orbitals:  118
+2024-12-04 10:06:38,927 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:38,927 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:38,927 - INFO - moving on ...
+2024-12-04 10:06:38,927 - INFO - task UUID: 23a06c81-be81-4f88-98ab-9e7030c909ef...
+2024-12-04 10:06:38,928 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,929 - INFO - number of orbitals:  68
+2024-12-04 10:06:38,929 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:38,929 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:38,929 - INFO - moving on ...
+2024-12-04 10:06:38,929 - INFO - parsing ../problem_instances/problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json
+2024-12-04 10:06:38,929 - INFO - problem_instance UUID: a14a1e28-71c5-4e23-bf6e-dd9662a6df58
+2024-12-04 10:06:38,929 - INFO - problem_instance short name: V_0
+2024-12-04 10:06:38,929 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:38,929 - INFO - task UUID: 0f0c8766-4bf5-4c1e-991a-9dafe9bc8f27...
+2024-12-04 10:06:38,931 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,931 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,931 - INFO - number of supporting files: 2
+2024-12-04 10:06:38,931 - INFO - supporting data file UUID: 950e31e2-142f-480b-b0d1-174381bdb64a.
+2024-12-04 10:06:38,931 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V0_vdz.950e31e2-142f-480b-b0d1-174381bdb64a.gz.
+2024-12-04 10:06:38,931 - INFO - assuming fcidump.V0_vdz.950e31e2-142f-480b-b0d1-174381bdb64a.gz is an FCIDUMP file.
+2024-12-04 10:06:38,943 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,944 - INFO - instance_data_object_uuid 950e31e2-142f-480b-b0d1-174381bdb64a is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,944 - INFO - supporting data file UUID: 5b236de2-1bb4-442b-8519-0af6e44d857d.
+2024-12-04 10:06:38,944 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/V0_vdz.5b236de2-1bb4-442b-8519-0af6e44d857d.chk.
+2024-12-04 10:06:38,944 - INFO - assuming V0_vdz.5b236de2-1bb4-442b-8519-0af6e44d857d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:38,944 - INFO - task UUID: 338f4b6e-775c-413b-a508-9132659ebbc3...
+2024-12-04 10:06:38,946 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,946 - INFO - number of orbitals:  88
+2024-12-04 10:06:38,946 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:38,946 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:38,946 - INFO - moving on ...
+2024-12-04 10:06:38,946 - INFO - parsing ../problem_instances/problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json
+2024-12-04 10:06:38,946 - INFO - problem_instance UUID: f90280cc-c860-4ff1-a9ec-4841cec989f7
+2024-12-04 10:06:38,946 - INFO - problem_instance short name: c_s_0
+2024-12-04 10:06:38,947 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:38,947 - INFO - task UUID: 886855d3-f1a7-4004-a736-417360e81d0a...
+2024-12-04 10:06:38,948 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,948 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,948 - INFO - number of supporting files: 2
+2024-12-04 10:06:38,948 - INFO - supporting data file UUID: 1c5f7390-3d26-4730-addd-b0fbd7591169.
+2024-12-04 10:06:38,948 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz.
+2024-12-04 10:06:38,948 - INFO - assuming fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz is an FCIDUMP file.
+2024-12-04 10:06:38,960 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,960 - INFO - instance_data_object_uuid 1c5f7390-3d26-4730-addd-b0fbd7591169 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,960 - INFO - supporting data file UUID: 402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.
+2024-12-04 10:06:38,960 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk.
+2024-12-04 10:06:38,960 - INFO - assuming c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:38,960 - INFO - task UUID: 57830810-1133-4c19-9a19-30183dd86a9f...
+2024-12-04 10:06:38,961 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,962 - INFO - number of orbitals:  64
+2024-12-04 10:06:38,962 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:38,962 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:38,962 - INFO - moving on ...
+2024-12-04 10:06:38,962 - INFO - parsing ../problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-04 10:06:38,962 - INFO - problem_instance UUID: 7437abf0-1394-47ce-9218-d181f1732112
+2024-12-04 10:06:38,962 - INFO - problem_instance short name: ScO_0
+2024-12-04 10:06:38,962 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:38,962 - INFO - task UUID: 9fa4fc3a-b0b9-4eaa-99ee-0469ae5a511d...
+2024-12-04 10:06:38,963 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,963 - INFO - number of orbitals:  76
+2024-12-04 10:06:38,963 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:38,963 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:38,964 - INFO - moving on ...
+2024-12-04 10:06:38,964 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
+2024-12-04 10:06:38,964 - INFO - problem_instance UUID: 766ba2da-e72a-4e03-a739-f97269026fc4
+2024-12-04 10:06:38,964 - INFO - problem_instance short name: planted_solution_0011
+2024-12-04 10:06:38,964 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:38,964 - INFO - task UUID: 0021e256-8e13-42db-839d-e9155e8af82c...
+2024-12-04 10:06:38,965 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,965 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,965 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,965 - INFO - supporting data file UUID: befcf6f0-cfcb-49b7-b661-de48ad8a44c8.
+2024-12-04 10:06:38,965 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz.
+2024-12-04 10:06:38,965 - INFO - assuming fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz is an FCIDUMP file.
+2024-12-04 10:06:38,976 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,976 - INFO - instance_data_object_uuid befcf6f0-cfcb-49b7-b661-de48ad8a44c8 is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,976 - INFO - parsing ../problem_instances/problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json
+2024-12-04 10:06:38,976 - INFO - problem_instance UUID: c1e4c7dd-2dc4-4dd0-889d-fb34f602965a
+2024-12-04 10:06:38,977 - INFO - problem_instance short name: Ti_0
+2024-12-04 10:06:38,977 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:38,977 - INFO - task UUID: ab61c91a-68ea-401f-a3ad-392e83ee802e...
+2024-12-04 10:06:38,978 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,978 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,978 - INFO - number of supporting files: 2
+2024-12-04 10:06:38,978 - INFO - supporting data file UUID: cdae3a0c-d613-4375-ab65-7088244b54ef.
+2024-12-04 10:06:38,978 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti0_vdz.cdae3a0c-d613-4375-ab65-7088244b54ef.gz.
+2024-12-04 10:06:38,978 - INFO - assuming fcidump.Ti0_vdz.cdae3a0c-d613-4375-ab65-7088244b54ef.gz is an FCIDUMP file.
+2024-12-04 10:06:38,989 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:38,989 - INFO - instance_data_object_uuid cdae3a0c-d613-4375-ab65-7088244b54ef is already in the feature database.  Skipping it!
+2024-12-04 10:06:38,989 - INFO - supporting data file UUID: 83c3df6f-5621-477f-8fad-7bddcb60c363.
+2024-12-04 10:06:38,989 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Ti0_vdz.83c3df6f-5621-477f-8fad-7bddcb60c363.chk.
+2024-12-04 10:06:38,989 - INFO - assuming Ti0_vdz.83c3df6f-5621-477f-8fad-7bddcb60c363.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:38,989 - INFO - task UUID: 0c023ffe-8453-4f5f-b29e-7863589fb191...
+2024-12-04 10:06:38,990 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,991 - INFO - number of orbitals:  88
+2024-12-04 10:06:38,991 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:38,991 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:38,991 - INFO - moving on ...
+2024-12-04 10:06:38,991 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
+2024-12-04 10:06:38,991 - INFO - problem_instance UUID: bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8
+2024-12-04 10:06:38,991 - INFO - problem_instance short name: planted_solution_0010
+2024-12-04 10:06:38,991 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:38,991 - INFO - task UUID: 7cc1ed5c-0dcb-4315-9e51-2ae94b5cdd02...
+2024-12-04 10:06:38,992 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:38,992 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:38,992 - INFO - number of supporting files: 1
+2024-12-04 10:06:38,992 - INFO - supporting data file UUID: eea867d0-285e-462d-94ab-15579c782be7.
+2024-12-04 10:06:38,992 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz.
+2024-12-04 10:06:38,992 - INFO - assuming fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz is an FCIDUMP file.
+2024-12-04 10:06:39,004 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,004 - INFO - instance_data_object_uuid eea867d0-285e-462d-94ab-15579c782be7 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,004 - INFO - parsing ../problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json
+2024-12-04 10:06:39,004 - INFO - problem_instance UUID: 379781b8-5732-492e-9fca-6fad3fc3692a
+2024-12-04 10:06:39,004 - INFO - problem_instance short name: c_h3_cl_0
+2024-12-04 10:06:39,004 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:39,004 - INFO - task UUID: 0667179a-19eb-44b9-a544-dae8793fdc3f...
+2024-12-04 10:06:39,005 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,006 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,006 - INFO - number of supporting files: 2
+2024-12-04 10:06:39,006 - INFO - supporting data file UUID: 80298b55-8915-462f-8f20-e4332c94ed41.
+2024-12-04 10:06:39,006 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h3_cl_cc-pVDZ.80298b55-8915-462f-8f20-e4332c94ed41.gz.
+2024-12-04 10:06:39,006 - INFO - assuming fcidump.c_h3_cl_cc-pVDZ.80298b55-8915-462f-8f20-e4332c94ed41.gz is an FCIDUMP file.
+2024-12-04 10:06:39,016 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,017 - INFO - instance_data_object_uuid 80298b55-8915-462f-8f20-e4332c94ed41 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,017 - INFO - supporting data file UUID: a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.
+2024-12-04 10:06:39,017 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h3_cl_cc-pVDZ.a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.chk.
+2024-12-04 10:06:39,017 - INFO - assuming c_h3_cl_cc-pVDZ.a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:39,017 - INFO - task UUID: ae315bef-f3c6-4c84-93c5-0d8ab510ece3...
+2024-12-04 10:06:39,018 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,018 - INFO - number of orbitals:  106
+2024-12-04 10:06:39,018 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:39,018 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:39,018 - INFO - moving on ...
+2024-12-04 10:06:39,018 - INFO - parsing ../problem_instances/problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json
+2024-12-04 10:06:39,019 - INFO - problem_instance UUID: ea2e13c5-6d80-466e-bd6b-6289e10ed82b
+2024-12-04 10:06:39,019 - INFO - problem_instance short name: h_o_cl_0
+2024-12-04 10:06:39,019 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:39,019 - INFO - task UUID: bd44e482-057d-42c3-a052-cbd952fa8025...
+2024-12-04 10:06:39,020 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,020 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,020 - INFO - number of supporting files: 2
+2024-12-04 10:06:39,020 - INFO - supporting data file UUID: 95dec49b-7d4e-4889-9e31-97e21db7b329.
+2024-12-04 10:06:39,020 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz.
+2024-12-04 10:06:39,020 - INFO - assuming fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz is an FCIDUMP file.
+2024-12-04 10:06:39,031 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,031 - INFO - instance_data_object_uuid 95dec49b-7d4e-4889-9e31-97e21db7b329 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,031 - INFO - supporting data file UUID: aa593c42-1dff-4302-b3f6-85eb6945f108.
+2024-12-04 10:06:39,032 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk.
+2024-12-04 10:06:39,032 - INFO - assuming h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:39,032 - INFO - task UUID: fea4b4a2-64a1-45c3-a760-83aec702bdca...
+2024-12-04 10:06:39,033 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,033 - INFO - number of orbitals:  78
+2024-12-04 10:06:39,033 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:39,033 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:39,033 - INFO - moving on ...
+2024-12-04 10:06:39,033 - INFO - parsing ../problem_instances/problem_instance.ozone.9560107e-f1ad-4480-aa51-ef03edda6e19.json
+2024-12-04 10:06:39,033 - INFO - problem_instance UUID: 9560107e-f1ad-4480-aa51-ef03edda6e19
+2024-12-04 10:06:39,033 - INFO - problem_instance short name: ozone
+2024-12-04 10:06:39,033 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-04 10:06:39,033 - INFO - task UUID: 881f5275-83eb-470c-80fe-eebb7ced30e9...
+2024-12-04 10:06:39,034 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,034 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,034 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,035 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,035 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,035 - INFO - number of supporting files: 1
+2024-12-04 10:06:39,035 - INFO - supporting data file UUID: b0c72570-cf06-4ecc-ae64-52a65720c849.
+2024-12-04 10:06:39,035 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_cc-pvdz.b0c72570-cf06-4ecc-ae64-52a65720c849.gz.
+2024-12-04 10:06:39,035 - INFO - assuming FCIDUMP_g_ring_b_cc-pvdz.b0c72570-cf06-4ecc-ae64-52a65720c849.gz is an FCIDUMP file.
+2024-12-04 10:06:39,045 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,045 - INFO - instance_data_object_uuid b0c72570-cf06-4ecc-ae64-52a65720c849 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,046 - INFO - task UUID: e0de65ed-e45e-46e0-a57b-c6ad4efbdafe...
+2024-12-04 10:06:39,046 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,046 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,046 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,047 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,047 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,047 - INFO - number of supporting files: 1
+2024-12-04 10:06:39,047 - INFO - supporting data file UUID: 598f7475-c056-4a46-8d20-5159c73e5d02.
+2024-12-04 10:06:39,048 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz.
+2024-12-04 10:06:39,048 - INFO - assuming FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz is an FCIDUMP file.
+2024-12-04 10:06:39,058 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,058 - INFO - instance_data_object_uuid 598f7475-c056-4a46-8d20-5159c73e5d02 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,058 - INFO - task UUID: 6918e02b-1e04-40bf-a800-1c9ed100d261...
+2024-12-04 10:06:39,058 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,058 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,058 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,059 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,060 - INFO - number of orbitals:  90
+2024-12-04 10:06:39,060 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:39,060 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:39,060 - INFO - moving on ...
+2024-12-04 10:06:39,060 - INFO - task UUID: a2ad41b8-37bb-44e1-be3e-df1052952e9c...
+2024-12-04 10:06:39,060 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,060 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,060 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,061 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,062 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,062 - INFO - number of supporting files: 1
+2024-12-04 10:06:39,062 - INFO - supporting data file UUID: 1a42101c-3c00-4105-8ed3-9275bf0d18db.
+2024-12-04 10:06:39,062 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_cc-pvdz.1a42101c-3c00-4105-8ed3-9275bf0d18db.gz.
+2024-12-04 10:06:39,062 - INFO - assuming FCIDUMP_g_bent_b_cc-pvdz.1a42101c-3c00-4105-8ed3-9275bf0d18db.gz is an FCIDUMP file.
+2024-12-04 10:06:39,072 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,073 - INFO - instance_data_object_uuid 1a42101c-3c00-4105-8ed3-9275bf0d18db is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,073 - INFO - task UUID: b4968ccd-6711-4173-8f80-f16094b3e0cd...
+2024-12-04 10:06:39,073 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,073 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,073 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,074 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,075 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,075 - INFO - number of supporting files: 1
+2024-12-04 10:06:39,075 - INFO - supporting data file UUID: 93698b08-3188-4961-b551-50ac2c1e62b3.
+2024-12-04 10:06:39,075 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz.
+2024-12-04 10:06:39,075 - INFO - assuming FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz is an FCIDUMP file.
+2024-12-04 10:06:39,085 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,085 - INFO - instance_data_object_uuid 93698b08-3188-4961-b551-50ac2c1e62b3 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,086 - INFO - task UUID: ee2925f1-a302-4c21-b33c-5cb30b10270f...
+2024-12-04 10:06:39,086 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,086 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,086 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,087 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,087 - INFO - number of orbitals:  90
+2024-12-04 10:06:39,088 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:39,088 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:39,088 - INFO - moving on ...
+2024-12-04 10:06:39,088 - INFO - parsing ../problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json
+2024-12-04 10:06:39,088 - INFO - problem_instance UUID: 7ca1486c-06a5-47c1-b8ab-eab491ffc68b
+2024-12-04 10:06:39,088 - INFO - problem_instance short name: c_h2_singlet_0
+2024-12-04 10:06:39,088 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:39,088 - INFO - task UUID: 5f0ac7ac-1dcc-46a6-bfa0-6e76c73a0bdd...
+2024-12-04 10:06:39,089 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,089 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,089 - INFO - number of supporting files: 2
+2024-12-04 10:06:39,089 - INFO - supporting data file UUID: 290cfb48-dbdd-4915-bbaf-b0bc69fa070c.
+2024-12-04 10:06:39,089 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz.
+2024-12-04 10:06:39,089 - INFO - assuming fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz is an FCIDUMP file.
+2024-12-04 10:06:39,100 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,100 - INFO - instance_data_object_uuid 290cfb48-dbdd-4915-bbaf-b0bc69fa070c is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,100 - INFO - supporting data file UUID: c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.
+2024-12-04 10:06:39,100 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk.
+2024-12-04 10:06:39,100 - INFO - assuming c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:39,100 - INFO - task UUID: 6a16e45d-545d-4827-9617-3c83fb323a97...
+2024-12-04 10:06:39,101 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,102 - INFO - number of orbitals:  115
+2024-12-04 10:06:39,102 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:39,102 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:39,102 - INFO - moving on ...
+2024-12-04 10:06:39,102 - INFO - task UUID: 8fa0ddcf-9b98-4144-8250-522f38c28b02...
+2024-12-04 10:06:39,103 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,103 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,103 - INFO - number of supporting files: 2
+2024-12-04 10:06:39,103 - INFO - supporting data file UUID: 59fca8b4-25f4-44f7-b961-34d6a4037051.
+2024-12-04 10:06:39,103 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVTZ.59fca8b4-25f4-44f7-b961-34d6a4037051.gz.
+2024-12-04 10:06:39,103 - INFO - assuming fcidump.c_h2_singlet_cc-pVTZ.59fca8b4-25f4-44f7-b961-34d6a4037051.gz is an FCIDUMP file.
+2024-12-04 10:06:39,114 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,114 - INFO - instance_data_object_uuid 59fca8b4-25f4-44f7-b961-34d6a4037051 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,114 - INFO - supporting data file UUID: 3accd35c-ae52-4f9b-9a98-a9069b1768d3.
+2024-12-04 10:06:39,114 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVTZ.3accd35c-ae52-4f9b-9a98-a9069b1768d3.chk.
+2024-12-04 10:06:39,114 - INFO - assuming c_h2_singlet_cc-pVTZ.3accd35c-ae52-4f9b-9a98-a9069b1768d3.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:39,114 - INFO - parsing ../problem_instances/problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json
+2024-12-04 10:06:39,114 - INFO - problem_instance UUID: 9bd9cde6-6daa-441a-984e-ae1c1c051e91
+2024-12-04 10:06:39,114 - INFO - problem_instance short name: n2_0
+2024-12-04 10:06:39,114 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:39,115 - INFO - task UUID: b9c35349-927d-47d5-8e0c-e054bbf4e4e0...
+2024-12-04 10:06:39,116 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,116 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,116 - INFO - number of supporting files: 2
+2024-12-04 10:06:39,116 - INFO - supporting data file UUID: 60c52c22-d27a-4544-8b9c-6022507611f9.
+2024-12-04 10:06:39,116 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz.
+2024-12-04 10:06:39,116 - INFO - assuming fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz is an FCIDUMP file.
+2024-12-04 10:06:39,127 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,127 - INFO - instance_data_object_uuid 60c52c22-d27a-4544-8b9c-6022507611f9 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,127 - INFO - supporting data file UUID: a107e4ce-0b43-437a-8c59-c2c249d1798d.
+2024-12-04 10:06:39,127 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk.
+2024-12-04 10:06:39,127 - INFO - assuming n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:39,127 - INFO - task UUID: 9eed79e4-b195-4474-b280-fe9166a7a241...
+2024-12-04 10:06:39,129 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,129 - INFO - number of orbitals:  110
+2024-12-04 10:06:39,129 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:39,129 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:39,129 - INFO - moving on ...
+2024-12-04 10:06:39,129 - INFO - task UUID: 666185aa-b65d-4f73-8846-ae9693388d9d...
+2024-12-04 10:06:39,130 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,130 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,130 - INFO - number of supporting files: 2
+2024-12-04 10:06:39,130 - INFO - supporting data file UUID: 48512c28-04a3-4e3b-b6b2-3e4b654c1887.
+2024-12-04 10:06:39,130 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVTZ.48512c28-04a3-4e3b-b6b2-3e4b654c1887.gz.
+2024-12-04 10:06:39,131 - INFO - assuming fcidump.n2_cc-pVTZ.48512c28-04a3-4e3b-b6b2-3e4b654c1887.gz is an FCIDUMP file.
+2024-12-04 10:06:39,141 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,141 - INFO - instance_data_object_uuid 48512c28-04a3-4e3b-b6b2-3e4b654c1887 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,141 - INFO - supporting data file UUID: 5235f91b-19a0-4122-b54f-99051ccf0480.
+2024-12-04 10:06:39,141 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVTZ.5235f91b-19a0-4122-b54f-99051ccf0480.chk.
+2024-12-04 10:06:39,141 - INFO - assuming n2_cc-pVTZ.5235f91b-19a0-4122-b54f-99051ccf0480.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:39,141 - INFO - parsing ../problem_instances/problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json
+2024-12-04 10:06:39,141 - INFO - problem_instance UUID: 25fd617b-8e7f-4422-9e97-cc3f6b0d3876
+2024-12-04 10:06:39,141 - INFO - problem_instance short name: h2_c_o_0
+2024-12-04 10:06:39,141 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:39,141 - INFO - task UUID: d58cb72b-e144-4164-aec0-309aaef6394c...
+2024-12-04 10:06:39,143 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,143 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,143 - INFO - number of supporting files: 2
+2024-12-04 10:06:39,143 - INFO - supporting data file UUID: d3d8851e-f3df-490c-975a-467933bd9fa1.
+2024-12-04 10:06:39,143 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz.
+2024-12-04 10:06:39,143 - INFO - assuming fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz is an FCIDUMP file.
+2024-12-04 10:06:39,154 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,154 - INFO - instance_data_object_uuid d3d8851e-f3df-490c-975a-467933bd9fa1 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,154 - INFO - supporting data file UUID: 25a78420-0b29-4de5-acdc-104aa0f0b9fb.
+2024-12-04 10:06:39,154 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk.
+2024-12-04 10:06:39,154 - INFO - assuming h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:39,154 - INFO - task UUID: ed09e1bf-40f3-4bf0-b9c7-7bb1990c5cae...
+2024-12-04 10:06:39,155 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,156 - INFO - number of orbitals:  88
+2024-12-04 10:06:39,156 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:39,156 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:39,156 - INFO - moving on ...
+2024-12-04 10:06:39,156 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
+2024-12-04 10:06:39,156 - INFO - problem_instance UUID: 3d3b9e8a-7842-4ca1-bd82-eddb9804972d
+2024-12-04 10:06:39,156 - INFO - problem_instance short name: planted_solution_0001
+2024-12-04 10:06:39,156 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:39,156 - INFO - task UUID: be3812d3-5975-4736-8a23-96d64e50e66a...
+2024-12-04 10:06:39,157 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,157 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,157 - INFO - number of supporting files: 1
+2024-12-04 10:06:39,157 - INFO - supporting data file UUID: 3add17d8-cb86-4ae5-8474-96d272269d80.
+2024-12-04 10:06:39,157 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz.
+2024-12-04 10:06:39,157 - INFO - assuming fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz is an FCIDUMP file.
+2024-12-04 10:06:39,168 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,168 - INFO - instance_data_object_uuid 3add17d8-cb86-4ae5-8474-96d272269d80 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,168 - INFO - parsing ../problem_instances/problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json
+2024-12-04 10:06:39,168 - INFO - problem_instance UUID: 11c8be98-d9c9-40ea-8d88-ea8c555028f6
+2024-12-04 10:06:39,168 - INFO - problem_instance short name: Mn_1
+2024-12-04 10:06:39,168 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:39,169 - INFO - task UUID: 9d82f7d4-165d-4499-8add-361a770d1d44...
+2024-12-04 10:06:39,170 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,170 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,170 - INFO - number of supporting files: 2
+2024-12-04 10:06:39,170 - INFO - supporting data file UUID: 51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.
+2024-12-04 10:06:39,170 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn1_vdz.51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.gz.
+2024-12-04 10:06:39,170 - INFO - assuming fcidump.Mn1_vdz.51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.gz is an FCIDUMP file.
+2024-12-04 10:06:39,181 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,181 - INFO - instance_data_object_uuid 51fac1c9-e29a-4033-b3d3-9cc37f64b4d4 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,181 - INFO - supporting data file UUID: d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.
+2024-12-04 10:06:39,181 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Mn1_vdz.d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.chk.
+2024-12-04 10:06:39,181 - INFO - assuming Mn1_vdz.d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:39,181 - INFO - task UUID: 29eecba9-3d4d-4672-8b19-475f53b2f1be...
+2024-12-04 10:06:39,182 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,182 - INFO - number of orbitals:  88
+2024-12-04 10:06:39,183 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:39,183 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:39,183 - INFO - moving on ...
+2024-12-04 10:06:39,183 - INFO - parsing ../problem_instances/problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json
+2024-12-04 10:06:39,183 - INFO - problem_instance UUID: 0b91f99e-8de5-415d-a78e-f80e45d621ca
+2024-12-04 10:06:39,183 - INFO - problem_instance short name: TiO_0
+2024-12-04 10:06:39,183 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:39,183 - INFO - task UUID: 84aa9e2d-18e6-4689-9274-28e89ef44080...
+2024-12-04 10:06:39,184 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,184 - INFO - number of orbitals:  76
+2024-12-04 10:06:39,184 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:39,184 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:39,184 - INFO - moving on ...
+2024-12-04 10:06:39,184 - INFO - parsing ../problem_instances/problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json
+2024-12-04 10:06:39,184 - INFO - problem_instance UUID: 208f2e50-2b56-4e72-815a-cba5cec1264c
+2024-12-04 10:06:39,184 - INFO - problem_instance short name: h2_s_0
+2024-12-04 10:06:39,184 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:39,184 - INFO - task UUID: f2f09d9f-8328-4d4a-ba91-089f9e56bf0d...
+2024-12-04 10:06:39,185 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,186 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,186 - INFO - number of supporting files: 2
+2024-12-04 10:06:39,186 - INFO - supporting data file UUID: 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.
+2024-12-04 10:06:39,186 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz.
+2024-12-04 10:06:39,186 - INFO - assuming fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz is an FCIDUMP file.
+2024-12-04 10:06:39,196 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,196 - INFO - instance_data_object_uuid 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,196 - INFO - supporting data file UUID: b28fc567-776a-49e9-b537-f885125f2e41.
+2024-12-04 10:06:39,196 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk.
+2024-12-04 10:06:39,196 - INFO - assuming h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:39,196 - INFO - task UUID: 3d5186f9-82b3-4de0-9bc1-242d7bdb678a...
+2024-12-04 10:06:39,198 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,198 - INFO - number of orbitals:  119
+2024-12-04 10:06:39,198 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:39,198 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:39,198 - INFO - moving on ...
+2024-12-04 10:06:39,198 - INFO - task UUID: ec0baf59-05f5-49df-b5e5-8f887d822a10...
+2024-12-04 10:06:39,199 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,199 - INFO - number of orbitals:  62
+2024-12-04 10:06:39,199 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:39,199 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:39,199 - INFO - moving on ...
+2024-12-04 10:06:39,199 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
+2024-12-04 10:06:39,199 - INFO - problem_instance UUID: b57eb979-5c09-4974-97b4-5862e109a1ae
+2024-12-04 10:06:39,199 - INFO - problem_instance short name: planted_solution_0008
+2024-12-04 10:06:39,199 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:39,199 - INFO - task UUID: af56de36-35aa-44b9-8eb7-b9c1e8f7d0f3...
+2024-12-04 10:06:39,200 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,201 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,201 - INFO - number of supporting files: 1
+2024-12-04 10:06:39,201 - INFO - supporting data file UUID: 44060124-8f2d-4a91-80a9-5a29f0f4f716.
+2024-12-04 10:06:39,201 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz.
+2024-12-04 10:06:39,201 - INFO - assuming fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz is an FCIDUMP file.
+2024-12-04 10:06:39,211 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,211 - INFO - instance_data_object_uuid 44060124-8f2d-4a91-80a9-5a29f0f4f716 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,211 - INFO - parsing ../problem_instances/problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
+2024-12-04 10:06:39,211 - INFO - problem_instance UUID: 90d4e4fc-1216-4846-b45f-198c0530e29b
+2024-12-04 10:06:39,212 - INFO - problem_instance short name: mo2_n2
+2024-12-04 10:06:39,212 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:39,212 - INFO - task UUID: e3a07092-d1e5-4867-a4d7-d0258f9df6db...
+2024-12-04 10:06:39,212 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,212 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,212 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,213 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,214 - INFO - number of orbitals:  69
+2024-12-04 10:06:39,214 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:39,214 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:39,214 - INFO - moving on ...
+2024-12-04 10:06:39,214 - INFO - task UUID: 138733f0-08f5-4077-b848-813c8ec53c79...
+2024-12-04 10:06:39,214 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,214 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,214 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,215 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,216 - INFO - number of orbitals:  70
+2024-12-04 10:06:39,216 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:39,216 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:39,216 - INFO - moving on ...
+2024-12-04 10:06:39,216 - INFO - task UUID: 79b74ad4-afa8-458f-87a3-a5ec339056c6...
+2024-12-04 10:06:39,216 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,216 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,216 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,217 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,217 - INFO - number of orbitals:  69
+2024-12-04 10:06:39,217 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:39,217 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:39,217 - INFO - moving on ...
+2024-12-04 10:06:39,217 - INFO - parsing ../problem_instances/problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json
+2024-12-04 10:06:39,218 - INFO - problem_instance UUID: 67f72316-2262-44fb-8c0a-e159e1cd0cf0
+2024-12-04 10:06:39,218 - INFO - problem_instance short name: Sc_0
+2024-12-04 10:06:39,218 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:39,218 - INFO - task UUID: fb87d637-aaab-4e8f-8898-4ecca8bd0fe0...
+2024-12-04 10:06:39,219 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,219 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,219 - INFO - number of supporting files: 2
+2024-12-04 10:06:39,219 - INFO - supporting data file UUID: 9da0b1fb-c6a5-4da5-b390-3920e3c26154.
+2024-12-04 10:06:39,219 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc0_vdz.9da0b1fb-c6a5-4da5-b390-3920e3c26154.gz.
+2024-12-04 10:06:39,219 - INFO - assuming fcidump.Sc0_vdz.9da0b1fb-c6a5-4da5-b390-3920e3c26154.gz is an FCIDUMP file.
+2024-12-04 10:06:39,229 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,230 - INFO - instance_data_object_uuid 9da0b1fb-c6a5-4da5-b390-3920e3c26154 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,230 - INFO - supporting data file UUID: 11066a5f-4cab-41ed-9bcf-bc34a77d52c6.
+2024-12-04 10:06:39,230 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Sc0_vdz.11066a5f-4cab-41ed-9bcf-bc34a77d52c6.chk.
+2024-12-04 10:06:39,230 - INFO - assuming Sc0_vdz.11066a5f-4cab-41ed-9bcf-bc34a77d52c6.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:39,230 - INFO - task UUID: 96c6a0d7-8a1e-4189-a934-833b80ade346...
+2024-12-04 10:06:39,231 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,231 - INFO - number of orbitals:  135
+2024-12-04 10:06:39,231 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:39,231 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:39,231 - INFO - moving on ...
+2024-12-04 10:06:39,231 - INFO - task UUID: dc1da839-0ccc-434c-bf9c-a3874ffc3b1c...
+2024-12-04 10:06:39,232 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,233 - INFO - number of orbitals:  88
+2024-12-04 10:06:39,233 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:39,233 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:39,233 - INFO - moving on ...
+2024-12-04 10:06:39,233 - INFO - parsing ../problem_instances/problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json
+2024-12-04 10:06:39,233 - INFO - problem_instance UUID: 586ce6a9-1876-459e-9b6c-be8bb1c4d1a5
+2024-12-04 10:06:39,233 - INFO - problem_instance short name: h_cl_0
+2024-12-04 10:06:39,233 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:39,233 - INFO - task UUID: fa3bc2a8-8067-4088-909a-2ddfa655ebfb...
+2024-12-04 10:06:39,234 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,234 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,234 - INFO - number of supporting files: 2
+2024-12-04 10:06:39,234 - INFO - supporting data file UUID: 5373214f-f344-4bdb-8840-5acf3b4c07c2.
+2024-12-04 10:06:39,234 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz.
+2024-12-04 10:06:39,234 - INFO - assuming fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz is an FCIDUMP file.
+2024-12-04 10:06:39,245 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,246 - INFO - instance_data_object_uuid 5373214f-f344-4bdb-8840-5acf3b4c07c2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,246 - INFO - supporting data file UUID: 9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.
+2024-12-04 10:06:39,246 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk.
+2024-12-04 10:06:39,246 - INFO - assuming h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:39,246 - INFO - task UUID: 8f39fc4f-91dc-4f67-ab5c-00e8ffc866c4...
+2024-12-04 10:06:39,247 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,247 - INFO - number of orbitals:  89
+2024-12-04 10:06:39,247 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:39,247 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:39,247 - INFO - moving on ...
+2024-12-04 10:06:39,247 - INFO - task UUID: f0637f33-3c53-4f01-8cf7-cfd9c6f39a51...
+2024-12-04 10:06:39,248 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,248 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,248 - INFO - number of supporting files: 2
+2024-12-04 10:06:39,248 - INFO - supporting data file UUID: 9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.
+2024-12-04 10:06:39,248 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVTZ.9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.gz.
+2024-12-04 10:06:39,249 - INFO - assuming fcidump.h_cl_cc-pVTZ.9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.gz is an FCIDUMP file.
+2024-12-04 10:06:39,259 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,259 - INFO - instance_data_object_uuid 9ef07114-7e1a-4eba-a9ac-2c71c5fd518a is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,259 - INFO - supporting data file UUID: 438599fa-dfe3-43b1-b0d9-e3d94412d2bb.
+2024-12-04 10:06:39,259 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVTZ.438599fa-dfe3-43b1-b0d9-e3d94412d2bb.chk.
+2024-12-04 10:06:39,259 - INFO - assuming h_cl_cc-pVTZ.438599fa-dfe3-43b1-b0d9-e3d94412d2bb.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:39,259 - INFO - parsing ../problem_instances/problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json
+2024-12-04 10:06:39,259 - INFO - problem_instance UUID: 1448d27d-bfa9-470f-a6c8-864a295b66f4
+2024-12-04 10:06:39,259 - INFO - problem_instance short name: Cu_0
+2024-12-04 10:06:39,260 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:39,260 - INFO - task UUID: 7f0518e8-e2c8-4912-8268-4de4cd504084...
+2024-12-04 10:06:39,261 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,261 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,261 - INFO - number of supporting files: 2
+2024-12-04 10:06:39,261 - INFO - supporting data file UUID: 48434e2f-f09e-474e-b98c-af180386a258.
+2024-12-04 10:06:39,261 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu0_vdz.48434e2f-f09e-474e-b98c-af180386a258.gz.
+2024-12-04 10:06:39,261 - INFO - assuming fcidump.Cu0_vdz.48434e2f-f09e-474e-b98c-af180386a258.gz is an FCIDUMP file.
+2024-12-04 10:06:39,272 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,272 - INFO - instance_data_object_uuid 48434e2f-f09e-474e-b98c-af180386a258 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,272 - INFO - supporting data file UUID: 08885387-3319-4489-9487-56a333abf06b.
+2024-12-04 10:06:39,272 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cu0_vdz.08885387-3319-4489-9487-56a333abf06b.chk.
+2024-12-04 10:06:39,272 - INFO - assuming Cu0_vdz.08885387-3319-4489-9487-56a333abf06b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:39,272 - INFO - task UUID: 0f5171c4-cf55-4a82-99a2-c72edebce9c9...
+2024-12-04 10:06:39,273 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,273 - INFO - number of orbitals:  88
+2024-12-04 10:06:39,274 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:39,274 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:39,274 - INFO - moving on ...
+2024-12-04 10:06:39,274 - INFO - parsing ../problem_instances/problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
+2024-12-04 10:06:39,274 - INFO - problem_instance UUID: a8895776-3583-4884-fbc7-d6f9df21a7ac
+2024-12-04 10:06:39,274 - INFO - problem_instance short name: fe_red
+2024-12-04 10:06:39,274 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-04 10:06:39,274 - INFO - task UUID: 4970c526-817f-4c04-8d7e-797526d5948d...
+2024-12-04 10:06:39,274 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,274 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,274 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,275 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,276 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,276 - INFO - number of supporting files: 1
+2024-12-04 10:06:39,276 - INFO - supporting data file UUID: 79e71b3e-6364-4972-b4b3-07841fa8ba97.
+2024-12-04 10:06:39,276 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.gz.
+2024-12-04 10:06:39,276 - INFO - assuming fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.gz is an FCIDUMP file.
+2024-12-04 10:06:39,286 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,287 - INFO - instance_data_object_uuid 79e71b3e-6364-4972-b4b3-07841fa8ba97 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,287 - INFO - task UUID: d27fb590-4e90-4d5a-bdb8-37fbf22f528b...
+2024-12-04 10:06:39,287 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,287 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,287 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,288 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,289 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,289 - INFO - number of supporting files: 1
+2024-12-04 10:06:39,289 - INFO - supporting data file UUID: e8f72c80-2fde-4bdc-ac1e-07220942f1c2.
+2024-12-04 10:06:39,289 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.51_6acme_0.2_old.e8f72c80-2fde-4bdc-ac1e-07220942f1c2.gz.
+2024-12-04 10:06:39,289 - INFO - assuming fcidump.51_6acme_0.2_old.e8f72c80-2fde-4bdc-ac1e-07220942f1c2.gz is an FCIDUMP file.
+2024-12-04 10:06:39,299 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,300 - INFO - instance_data_object_uuid e8f72c80-2fde-4bdc-ac1e-07220942f1c2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,300 - INFO - task UUID: a7cd2501-2f67-4fcd-b428-f6620f3596fe...
+2024-12-04 10:06:39,300 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,300 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,300 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,301 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,302 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,302 - INFO - number of supporting files: 1
+2024-12-04 10:06:39,302 - INFO - supporting data file UUID: 4854c3ff-b3ce-462b-ab8e-0b132cd880d0.
+2024-12-04 10:06:39,302 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.52_6acme_0.2_old.4854c3ff-b3ce-462b-ab8e-0b132cd880d0.gz.
+2024-12-04 10:06:39,302 - INFO - assuming fcidump.52_6acme_0.2_old.4854c3ff-b3ce-462b-ab8e-0b132cd880d0.gz is an FCIDUMP file.
+2024-12-04 10:06:39,312 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,313 - INFO - instance_data_object_uuid 4854c3ff-b3ce-462b-ab8e-0b132cd880d0 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,313 - INFO - task UUID: d3bcc63c-57ad-4346-8290-e36447186440...
+2024-12-04 10:06:39,313 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,313 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,313 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,314 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,315 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,315 - INFO - number of supporting files: 1
+2024-12-04 10:06:39,315 - INFO - supporting data file UUID: 379a0693-4ac3-4ff0-be33-7be3f6cad84f.
+2024-12-04 10:06:39,315 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.gz.
+2024-12-04 10:06:39,315 - INFO - assuming fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.gz is an FCIDUMP file.
+2024-12-04 10:06:39,325 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,326 - INFO - instance_data_object_uuid 379a0693-4ac3-4ff0-be33-7be3f6cad84f is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,326 - INFO - task UUID: 41907f9f-923d-49e3-80a9-519962110ae7...
+2024-12-04 10:06:39,326 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,326 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,326 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,327 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,328 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,328 - INFO - number of supporting files: 1
+2024-12-04 10:06:39,328 - INFO - supporting data file UUID: 22ab7092-61bb-401f-ac43-912ec10ea48b.
+2024-12-04 10:06:39,328 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.54_ts56_0.2_old.22ab7092-61bb-401f-ac43-912ec10ea48b.gz.
+2024-12-04 10:06:39,328 - INFO - assuming fcidump.54_ts56_0.2_old.22ab7092-61bb-401f-ac43-912ec10ea48b.gz is an FCIDUMP file.
+2024-12-04 10:06:39,339 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,339 - INFO - instance_data_object_uuid 22ab7092-61bb-401f-ac43-912ec10ea48b is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,339 - INFO - task UUID: ad9ceeaf-d7be-46b7-95a9-15bfd33f5022...
+2024-12-04 10:06:39,339 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,339 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,339 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,341 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,341 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,341 - INFO - number of supporting files: 1
+2024-12-04 10:06:39,341 - INFO - supporting data file UUID: 8a8780b0-a0ba-4b7e-9847-589302123e86.
+2024-12-04 10:06:39,341 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.55_ts56_0.2_old.8a8780b0-a0ba-4b7e-9847-589302123e86.gz.
+2024-12-04 10:06:39,341 - INFO - assuming fcidump.55_ts56_0.2_old.8a8780b0-a0ba-4b7e-9847-589302123e86.gz is an FCIDUMP file.
+2024-12-04 10:06:39,352 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,352 - INFO - instance_data_object_uuid 8a8780b0-a0ba-4b7e-9847-589302123e86 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,352 - INFO - task UUID: adecdd92-73c7-416d-90da-b7a3da7ed50b...
+2024-12-04 10:06:39,352 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,352 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,352 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,353 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,354 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,354 - INFO - number of supporting files: 1
+2024-12-04 10:06:39,354 - INFO - supporting data file UUID: e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.
+2024-12-04 10:06:39,354 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.gz.
+2024-12-04 10:06:39,354 - INFO - assuming fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.gz is an FCIDUMP file.
+2024-12-04 10:06:39,365 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,365 - INFO - instance_data_object_uuid e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,365 - INFO - task UUID: 03c70feb-49b8-4113-831a-05e3ae55c66b...
+2024-12-04 10:06:39,365 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,365 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,365 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,366 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,367 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,367 - INFO - number of supporting files: 1
+2024-12-04 10:06:39,367 - INFO - supporting data file UUID: eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.
+2024-12-04 10:06:39,367 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.57_5_0.2_old.eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.gz.
+2024-12-04 10:06:39,367 - INFO - assuming fcidump.57_5_0.2_old.eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.gz is an FCIDUMP file.
+2024-12-04 10:06:39,378 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,378 - INFO - instance_data_object_uuid eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,378 - INFO - task UUID: 0e936335-6370-4587-92f0-02eafaf650ed...
+2024-12-04 10:06:39,378 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,378 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,378 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,380 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,380 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,380 - INFO - number of supporting files: 1
+2024-12-04 10:06:39,380 - INFO - supporting data file UUID: 5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.
+2024-12-04 10:06:39,380 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.58_5_0.2_old.5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.gz.
+2024-12-04 10:06:39,380 - INFO - assuming fcidump.58_5_0.2_old.5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.gz is an FCIDUMP file.
+2024-12-04 10:06:39,391 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,391 - INFO - instance_data_object_uuid 5f3178b5-0ad3-469a-ae08-e9ecdc637ed3 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,391 - INFO - parsing ../problem_instances/problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json
+2024-12-04 10:06:39,392 - INFO - problem_instance UUID: 1c3155e0-3679-4eff-bed0-57a1082672c3
+2024-12-04 10:06:39,392 - INFO - problem_instance short name: c_o_0
+2024-12-04 10:06:39,392 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:39,392 - INFO - task UUID: 02588640-a5ae-48e6-b28b-f6759886ab70...
+2024-12-04 10:06:39,393 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,393 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,393 - INFO - number of supporting files: 2
+2024-12-04 10:06:39,393 - INFO - supporting data file UUID: 5de3dbbd-1d79-45c9-ac75-4140ae123baa.
+2024-12-04 10:06:39,393 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz.
+2024-12-04 10:06:39,394 - INFO - assuming fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz is an FCIDUMP file.
+2024-12-04 10:06:39,404 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,404 - INFO - instance_data_object_uuid 5de3dbbd-1d79-45c9-ac75-4140ae123baa is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,404 - INFO - supporting data file UUID: b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.
+2024-12-04 10:06:39,404 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk.
+2024-12-04 10:06:39,404 - INFO - assuming c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:39,404 - INFO - task UUID: 7ea61c79-c0e5-453b-8fd0-b176cb8821a7...
+2024-12-04 10:06:39,405 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,406 - INFO - number of orbitals:  110
+2024-12-04 10:06:39,406 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:39,406 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:39,406 - INFO - moving on ...
+2024-12-04 10:06:39,406 - INFO - task UUID: a92f6594-5ccc-4385-9cb5-8c21b4407dcf...
+2024-12-04 10:06:39,407 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,407 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,407 - INFO - number of supporting files: 2
+2024-12-04 10:06:39,407 - INFO - supporting data file UUID: 2b749f51-9ea9-41c4-9f67-e9c8334478c4.
+2024-12-04 10:06:39,407 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVTZ.2b749f51-9ea9-41c4-9f67-e9c8334478c4.gz.
+2024-12-04 10:06:39,407 - INFO - assuming fcidump.c_o_cc-pVTZ.2b749f51-9ea9-41c4-9f67-e9c8334478c4.gz is an FCIDUMP file.
+2024-12-04 10:06:39,417 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,418 - INFO - instance_data_object_uuid 2b749f51-9ea9-41c4-9f67-e9c8334478c4 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,418 - INFO - supporting data file UUID: 362780fa-e430-4477-abe0-cef3e01f4bc8.
+2024-12-04 10:06:39,418 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVTZ.362780fa-e430-4477-abe0-cef3e01f4bc8.chk.
+2024-12-04 10:06:39,418 - INFO - assuming c_o_cc-pVTZ.362780fa-e430-4477-abe0-cef3e01f4bc8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:39,418 - INFO - parsing ../problem_instances/problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json
+2024-12-04 10:06:39,418 - INFO - problem_instance UUID: f1a6b508-75e8-4afb-9c81-fc61af11b523
+2024-12-04 10:06:39,418 - INFO - problem_instance short name: n2_h4_0
+2024-12-04 10:06:39,418 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:39,418 - INFO - task UUID: 828c931b-4d5a-486e-ba26-abb293c1ccef...
+2024-12-04 10:06:39,419 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,419 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,419 - INFO - number of supporting files: 2
+2024-12-04 10:06:39,420 - INFO - supporting data file UUID: aba33661-3ce8-4f28-824f-e98244906d94.
+2024-12-04 10:06:39,420 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_h4_cc-pVDZ.aba33661-3ce8-4f28-824f-e98244906d94.gz.
+2024-12-04 10:06:39,420 - INFO - assuming fcidump.n2_h4_cc-pVDZ.aba33661-3ce8-4f28-824f-e98244906d94.gz is an FCIDUMP file.
+2024-12-04 10:06:39,430 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,430 - INFO - instance_data_object_uuid aba33661-3ce8-4f28-824f-e98244906d94 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,430 - INFO - supporting data file UUID: 93193d14-3f99-4495-bcf8-e60f9d863904.
+2024-12-04 10:06:39,430 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_h4_cc-pVDZ.93193d14-3f99-4495-bcf8-e60f9d863904.chk.
+2024-12-04 10:06:39,430 - INFO - assuming n2_h4_cc-pVDZ.93193d14-3f99-4495-bcf8-e60f9d863904.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:39,430 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
+2024-12-04 10:06:39,431 - INFO - problem_instance UUID: 3aaf0bb4-b412-4746-922a-c380b4024d00
+2024-12-04 10:06:39,431 - INFO - problem_instance short name: planted_solution_0007
+2024-12-04 10:06:39,431 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:39,431 - INFO - task UUID: d3c058ec-9b13-4a9a-aba0-d3f19091c47b...
+2024-12-04 10:06:39,432 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,432 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,432 - INFO - number of supporting files: 1
+2024-12-04 10:06:39,432 - INFO - supporting data file UUID: c594d63e-29c7-462a-b385-f70c6d7d8350.
+2024-12-04 10:06:39,432 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz.
+2024-12-04 10:06:39,432 - INFO - assuming fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz is an FCIDUMP file.
+2024-12-04 10:06:39,442 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,442 - INFO - instance_data_object_uuid c594d63e-29c7-462a-b385-f70c6d7d8350 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,442 - INFO - parsing ../problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json
+2024-12-04 10:06:39,443 - INFO - problem_instance UUID: e2212cdf-adef-454a-b218-05041d723c55
+2024-12-04 10:06:39,443 - INFO - problem_instance short name: MnO_0
+2024-12-04 10:06:39,443 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:39,443 - INFO - task UUID: f0ee8150-86e2-4f9e-ae35-95af38f3c69e...
+2024-12-04 10:06:39,444 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,444 - INFO - number of orbitals:  76
+2024-12-04 10:06:39,444 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:39,444 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:39,444 - INFO - moving on ...
+2024-12-04 10:06:39,444 - INFO - parsing ../problem_instances/problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
+2024-12-04 10:06:39,444 - INFO - problem_instance UUID: 7213642b-5f16-48be-d5e5-2bc42ebb8526
+2024-12-04 10:06:39,444 - INFO - problem_instance short name: ru_mono
+2024-12-04 10:06:39,444 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-04 10:06:39,444 - INFO - task UUID: 5509795a-90ce-45d6-b03d-db956a5da5b2...
+2024-12-04 10:06:39,445 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,445 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,445 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,446 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,446 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,446 - INFO - number of supporting files: 1
+2024-12-04 10:06:39,446 - INFO - supporting data file UUID: cb60079d-5a30-4e3a-89d5-dbe95822df5e.
+2024-12-04 10:06:39,446 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz.
+2024-12-04 10:06:39,446 - INFO - assuming fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz is an FCIDUMP file.
+2024-12-04 10:06:39,457 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,457 - INFO - instance_data_object_uuid cb60079d-5a30-4e3a-89d5-dbe95822df5e is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,457 - INFO - task UUID: bc3520b5-bf25-4a43-892c-8d7e9a690fe2...
+2024-12-04 10:06:39,457 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,457 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,457 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,458 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,459 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,459 - INFO - number of supporting files: 1
+2024-12-04 10:06:39,459 - INFO - supporting data file UUID: 4811297e-a8df-4150-9d4d-376fd0c6e9cd.
+2024-12-04 10:06:39,459 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz.
+2024-12-04 10:06:39,459 - INFO - assuming fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz is an FCIDUMP file.
+2024-12-04 10:06:39,469 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,469 - INFO - instance_data_object_uuid 4811297e-a8df-4150-9d4d-376fd0c6e9cd is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,470 - INFO - task UUID: d937e005-3688-4138-9465-426798087395...
+2024-12-04 10:06:39,470 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,470 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,470 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,471 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,472 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,472 - INFO - number of supporting files: 1
+2024-12-04 10:06:39,472 - INFO - supporting data file UUID: 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.
+2024-12-04 10:06:39,472 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz.
+2024-12-04 10:06:39,472 - INFO - assuming fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz is an FCIDUMP file.
+2024-12-04 10:06:39,482 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,483 - INFO - instance_data_object_uuid 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,483 - INFO - task UUID: ace55695-1ca9-4153-8fd4-55ed6658cf8c...
+2024-12-04 10:06:39,483 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,483 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,483 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,484 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,485 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,485 - INFO - number of supporting files: 1
+2024-12-04 10:06:39,485 - INFO - supporting data file UUID: a2417602-4e97-4395-b3f0-1e29262c8053.
+2024-12-04 10:06:39,485 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz.
+2024-12-04 10:06:39,485 - INFO - assuming fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz is an FCIDUMP file.
+2024-12-04 10:06:39,495 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,496 - INFO - instance_data_object_uuid a2417602-4e97-4395-b3f0-1e29262c8053 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,496 - INFO - task UUID: dab492c3-27fe-4ac3-8c98-de2563caf66c...
+2024-12-04 10:06:39,496 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,496 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,496 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,497 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,498 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,498 - INFO - number of supporting files: 1
+2024-12-04 10:06:39,498 - INFO - supporting data file UUID: 51f7d629-9a0e-4688-8562-59a5f0c0a404.
+2024-12-04 10:06:39,498 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz.
+2024-12-04 10:06:39,498 - INFO - assuming fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz is an FCIDUMP file.
+2024-12-04 10:06:39,509 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,509 - INFO - instance_data_object_uuid 51f7d629-9a0e-4688-8562-59a5f0c0a404 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,509 - INFO - task UUID: a475af8e-cb0b-4533-906d-a6b8eda313e7...
+2024-12-04 10:06:39,509 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,509 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,509 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,510 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,511 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,511 - INFO - number of supporting files: 1
+2024-12-04 10:06:39,511 - INFO - supporting data file UUID: 7be1766a-b3f7-4779-9a69-f4358645831b.
+2024-12-04 10:06:39,511 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz.
+2024-12-04 10:06:39,511 - INFO - assuming fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz is an FCIDUMP file.
+2024-12-04 10:06:39,522 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,522 - INFO - instance_data_object_uuid 7be1766a-b3f7-4779-9a69-f4358645831b is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,522 - INFO - parsing ../problem_instances/problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json
+2024-12-04 10:06:39,522 - INFO - problem_instance UUID: e0f6ed02-6502-454b-bf2c-e7994e0510f4
+2024-12-04 10:06:39,523 - INFO - problem_instance short name: c_h4_0
+2024-12-04 10:06:39,523 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:39,523 - INFO - task UUID: 443371ce-c80d-450d-b281-ac1c4d5ecc4d...
+2024-12-04 10:06:39,524 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,524 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,524 - INFO - number of supporting files: 2
+2024-12-04 10:06:39,524 - INFO - supporting data file UUID: a7321b5d-4730-4ace-9ff8-734ec07f3fef.
+2024-12-04 10:06:39,524 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz.
+2024-12-04 10:06:39,524 - INFO - assuming fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz is an FCIDUMP file.
+2024-12-04 10:06:39,535 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,535 - INFO - instance_data_object_uuid a7321b5d-4730-4ace-9ff8-734ec07f3fef is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,535 - INFO - supporting data file UUID: 02b1e2b3-66f7-4004-9f27-94d407ab51e1.
+2024-12-04 10:06:39,535 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk.
+2024-12-04 10:06:39,535 - INFO - assuming c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:39,535 - INFO - task UUID: f936469c-1d1e-4295-a006-84a778c1714c...
+2024-12-04 10:06:39,537 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,537 - INFO - number of orbitals:  86
+2024-12-04 10:06:39,537 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:39,537 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:39,537 - INFO - moving on ...
+2024-12-04 10:06:39,537 - INFO - parsing ../problem_instances/problem_instance.cr_dimer.8ed1a800-a4c6-4bff-a6de-cb220554c42f.json
+2024-12-04 10:06:39,537 - INFO - problem_instance UUID: 8ed1a800-a4c6-4bff-a6de-cb220554c42f
+2024-12-04 10:06:39,537 - INFO - problem_instance short name: cr_dimer
+2024-12-04 10:06:39,537 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-04 10:06:39,537 - INFO - task UUID: 9030e9c9-0323-413c-a98e-aba16b180ba7...
+2024-12-04 10:06:39,537 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,538 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,538 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,539 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,539 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,539 - INFO - number of supporting files: 1
+2024-12-04 10:06:39,539 - INFO - supporting data file UUID: 3092dd74-660d-4c7a-9d43-16d1436e084b.
+2024-12-04 10:06:39,539 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz.
+2024-12-04 10:06:39,539 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz is an FCIDUMP file.
+2024-12-04 10:06:39,550 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,550 - INFO - instance_data_object_uuid 3092dd74-660d-4c7a-9d43-16d1436e084b is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,550 - INFO - task UUID: c7c653b0-4440-4a36-a66b-8b81a9a351c7...
+2024-12-04 10:06:39,550 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,550 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,550 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,552 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,552 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,552 - INFO - number of supporting files: 1
+2024-12-04 10:06:39,552 - INFO - supporting data file UUID: 96843098-e69d-4d1f-8a88-5b24826f7390.
+2024-12-04 10:06:39,553 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz.
+2024-12-04 10:06:39,553 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz is an FCIDUMP file.
+2024-12-04 10:06:39,563 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,563 - INFO - instance_data_object_uuid 96843098-e69d-4d1f-8a88-5b24826f7390 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,563 - INFO - task UUID: 82f35801-6276-4090-a9aa-b821d94708d4...
+2024-12-04 10:06:39,564 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,564 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,564 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,565 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,565 - INFO - number of orbitals:  68
+2024-12-04 10:06:39,566 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:39,566 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:39,566 - INFO - moving on ...
+2024-12-04 10:06:39,566 - INFO - task UUID: 362386c9-f0c2-483e-a64d-52208ab9bbc1...
+2024-12-04 10:06:39,566 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,566 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,566 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,567 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,568 - INFO - number of orbitals:  76
+2024-12-04 10:06:39,568 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:39,568 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:39,568 - INFO - moving on ...
+2024-12-04 10:06:39,568 - INFO - task UUID: 61ad4cfe-b057-4dd8-bd06-ed56347745c1...
+2024-12-04 10:06:39,568 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,568 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,568 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,569 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,569 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,569 - INFO - number of supporting files: 1
+2024-12-04 10:06:39,569 - INFO - supporting data file UUID: cdf017c4-7c30-4274-9567-f5e55a6ba857.
+2024-12-04 10:06:39,570 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz.
+2024-12-04 10:06:39,570 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz is an FCIDUMP file.
+2024-12-04 10:06:39,580 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,580 - INFO - instance_data_object_uuid cdf017c4-7c30-4274-9567-f5e55a6ba857 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,580 - INFO - task UUID: fc25a232-d249-4e1c-a9ec-360cab33f779...
+2024-12-04 10:06:39,581 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,581 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,581 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,582 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,583 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,583 - INFO - number of supporting files: 1
+2024-12-04 10:06:39,583 - INFO - supporting data file UUID: d9341cde-90e8-4d1e-beb2-4e40246d31ce.
+2024-12-04 10:06:39,583 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz.
+2024-12-04 10:06:39,583 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz is an FCIDUMP file.
+2024-12-04 10:06:39,593 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,594 - INFO - instance_data_object_uuid d9341cde-90e8-4d1e-beb2-4e40246d31ce is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,594 - INFO - task UUID: b99ec02f-b46a-43fe-8a87-1b3286e072d8...
+2024-12-04 10:06:39,594 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,594 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,594 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,595 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,596 - INFO - number of orbitals:  68
+2024-12-04 10:06:39,596 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:39,596 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:39,596 - INFO - moving on ...
+2024-12-04 10:06:39,596 - INFO - task UUID: 8874bf11-f594-41df-b8a0-d2a7441904a1...
+2024-12-04 10:06:39,596 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,596 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,596 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,597 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,598 - INFO - number of orbitals:  76
+2024-12-04 10:06:39,598 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:39,598 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:39,598 - INFO - moving on ...
+2024-12-04 10:06:39,598 - INFO - task UUID: 202e6184-1e7d-4c02-a82a-f588b6abf809...
+2024-12-04 10:06:39,598 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,598 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,598 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,599 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,600 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,600 - INFO - number of supporting files: 1
+2024-12-04 10:06:39,600 - INFO - supporting data file UUID: 67acc90d-1a9e-49a7-98a1-8ca643dca272.
+2024-12-04 10:06:39,600 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz.
+2024-12-04 10:06:39,600 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz is an FCIDUMP file.
+2024-12-04 10:06:39,610 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,611 - INFO - instance_data_object_uuid 67acc90d-1a9e-49a7-98a1-8ca643dca272 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,611 - INFO - task UUID: 7c8f0a36-cda5-4b33-bb46-4e58a15b37a1...
+2024-12-04 10:06:39,611 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,611 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,611 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,612 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,613 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,613 - INFO - number of supporting files: 1
+2024-12-04 10:06:39,613 - INFO - supporting data file UUID: 01d526fb-276e-4369-85d4-66a553a1d02e.
+2024-12-04 10:06:39,613 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz.
+2024-12-04 10:06:39,613 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz is an FCIDUMP file.
+2024-12-04 10:06:39,624 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,624 - INFO - instance_data_object_uuid 01d526fb-276e-4369-85d4-66a553a1d02e is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,624 - INFO - task UUID: cbab5937-5e2f-4f3f-819e-ede8b66d7238...
+2024-12-04 10:06:39,624 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,624 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,624 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,625 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,626 - INFO - number of orbitals:  68
+2024-12-04 10:06:39,626 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:39,626 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:39,626 - INFO - moving on ...
+2024-12-04 10:06:39,626 - INFO - task UUID: c28e09e1-5983-42f7-9ecb-b271438ebcc8...
+2024-12-04 10:06:39,626 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,626 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,627 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,628 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,628 - INFO - number of orbitals:  76
+2024-12-04 10:06:39,628 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:39,628 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:39,628 - INFO - moving on ...
+2024-12-04 10:06:39,629 - INFO - parsing ../problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json
+2024-12-04 10:06:39,629 - INFO - problem_instance UUID: 674b572a-3d6d-4418-8cc2-4755d90367ee
+2024-12-04 10:06:39,629 - INFO - problem_instance short name: h3_c_s_h_0
+2024-12-04 10:06:39,629 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:39,629 - INFO - task UUID: ff159145-fd97-486b-bf16-fc766b362ea3...
+2024-12-04 10:06:39,630 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,630 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,630 - INFO - number of supporting files: 2
+2024-12-04 10:06:39,630 - INFO - supporting data file UUID: 65a71ea2-097e-472c-b96a-13ddf6a0962c.
+2024-12-04 10:06:39,630 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h3_c_s_h_cc-pVDZ.65a71ea2-097e-472c-b96a-13ddf6a0962c.gz.
+2024-12-04 10:06:39,630 - INFO - assuming fcidump.h3_c_s_h_cc-pVDZ.65a71ea2-097e-472c-b96a-13ddf6a0962c.gz is an FCIDUMP file.
+2024-12-04 10:06:39,641 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,642 - INFO - instance_data_object_uuid 65a71ea2-097e-472c-b96a-13ddf6a0962c is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,642 - INFO - supporting data file UUID: 2286fa4e-2324-4f1f-990e-6b397286e4d2.
+2024-12-04 10:06:39,642 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h3_c_s_h_cc-pVDZ.2286fa4e-2324-4f1f-990e-6b397286e4d2.chk.
+2024-12-04 10:06:39,642 - INFO - assuming h3_c_s_h_cc-pVDZ.2286fa4e-2324-4f1f-990e-6b397286e4d2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:39,642 - INFO - parsing ../problem_instances/problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json
+2024-12-04 10:06:39,642 - INFO - problem_instance UUID: 33c9a058-7a67-454c-856c-2519ba55b44d
+2024-12-04 10:06:39,642 - INFO - problem_instance short name: Fe_1
+2024-12-04 10:06:39,642 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:39,642 - INFO - task UUID: a7e26b10-bd6b-457c-978e-9050f6529007...
+2024-12-04 10:06:39,643 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,644 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,644 - INFO - number of supporting files: 2
+2024-12-04 10:06:39,644 - INFO - supporting data file UUID: b57e3b82-2511-4c00-a850-f6aeba98b0b2.
+2024-12-04 10:06:39,644 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe1_vdz.b57e3b82-2511-4c00-a850-f6aeba98b0b2.gz.
+2024-12-04 10:06:39,644 - INFO - assuming fcidump.Fe1_vdz.b57e3b82-2511-4c00-a850-f6aeba98b0b2.gz is an FCIDUMP file.
+2024-12-04 10:06:39,654 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,654 - INFO - instance_data_object_uuid b57e3b82-2511-4c00-a850-f6aeba98b0b2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,655 - INFO - supporting data file UUID: eaab709a-c628-4295-85d0-412071d1d7cc.
+2024-12-04 10:06:39,655 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Fe1_vdz.eaab709a-c628-4295-85d0-412071d1d7cc.chk.
+2024-12-04 10:06:39,655 - INFO - assuming Fe1_vdz.eaab709a-c628-4295-85d0-412071d1d7cc.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:39,655 - INFO - task UUID: 6ab8d16c-b8f3-4780-b278-dad81646ca8c...
+2024-12-04 10:06:39,656 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,656 - INFO - number of orbitals:  88
+2024-12-04 10:06:39,656 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:39,656 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:39,656 - INFO - moving on ...
+2024-12-04 10:06:39,656 - INFO - parsing ../problem_instances/problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json
+2024-12-04 10:06:39,656 - INFO - problem_instance UUID: 1d0b8322-24b3-407a-8246-07444bb020be
+2024-12-04 10:06:39,656 - INFO - problem_instance short name: s_o2_0
+2024-12-04 10:06:39,656 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:39,657 - INFO - task UUID: c7cd47fa-1bbd-4859-a0c8-3fd5c287c6db...
+2024-12-04 10:06:39,658 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,658 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,658 - INFO - number of supporting files: 2
+2024-12-04 10:06:39,658 - INFO - supporting data file UUID: 42f8e26e-4707-41e4-8b0a-c099a8a4145c.
+2024-12-04 10:06:39,658 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.s_o2_cc-pVDZ.42f8e26e-4707-41e4-8b0a-c099a8a4145c.gz.
+2024-12-04 10:06:39,658 - INFO - assuming fcidump.s_o2_cc-pVDZ.42f8e26e-4707-41e4-8b0a-c099a8a4145c.gz is an FCIDUMP file.
+2024-12-04 10:06:39,671 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,671 - INFO - instance_data_object_uuid 42f8e26e-4707-41e4-8b0a-c099a8a4145c is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,672 - INFO - supporting data file UUID: 8fff4715-cce7-4f70-8fda-582dc3ce714f.
+2024-12-04 10:06:39,672 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/s_o2_cc-pVDZ.8fff4715-cce7-4f70-8fda-582dc3ce714f.chk.
+2024-12-04 10:06:39,672 - INFO - assuming s_o2_cc-pVDZ.8fff4715-cce7-4f70-8fda-582dc3ce714f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:39,672 - INFO - task UUID: 84243fc5-4284-4393-bb1d-b73bf600eb26...
+2024-12-04 10:06:39,673 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,674 - INFO - number of orbitals:  94
+2024-12-04 10:06:39,674 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:39,674 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:39,674 - INFO - moving on ...
+2024-12-04 10:06:39,674 - INFO - parsing ../problem_instances/problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json
+2024-12-04 10:06:39,674 - INFO - problem_instance UUID: bc202949-d76c-4962-b937-5c12b298b8b4
+2024-12-04 10:06:39,674 - INFO - problem_instance short name: Mn_0
+2024-12-04 10:06:39,674 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:39,674 - INFO - task UUID: 289f5dfe-e6d5-48a3-a6ae-25088321d3c6...
+2024-12-04 10:06:39,676 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,676 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,676 - INFO - number of supporting files: 2
+2024-12-04 10:06:39,676 - INFO - supporting data file UUID: a83413fb-96e3-466e-910b-6d4bab7cdf1d.
+2024-12-04 10:06:39,676 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn0_vdz.a83413fb-96e3-466e-910b-6d4bab7cdf1d.gz.
+2024-12-04 10:06:39,676 - INFO - assuming fcidump.Mn0_vdz.a83413fb-96e3-466e-910b-6d4bab7cdf1d.gz is an FCIDUMP file.
+2024-12-04 10:06:39,687 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,687 - INFO - instance_data_object_uuid a83413fb-96e3-466e-910b-6d4bab7cdf1d is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,687 - INFO - supporting data file UUID: da9344cd-a191-40aa-a0bd-726e7200facf.
+2024-12-04 10:06:39,687 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Mn0_vdz.da9344cd-a191-40aa-a0bd-726e7200facf.chk.
+2024-12-04 10:06:39,687 - INFO - assuming Mn0_vdz.da9344cd-a191-40aa-a0bd-726e7200facf.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:39,687 - INFO - task UUID: 24f12fad-130e-44fc-8b07-bc26c5a3d878...
+2024-12-04 10:06:39,688 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,689 - INFO - number of orbitals:  88
+2024-12-04 10:06:39,689 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:39,689 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:39,689 - INFO - moving on ...
+2024-12-04 10:06:39,689 - INFO - parsing ../problem_instances/problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json
+2024-12-04 10:06:39,689 - INFO - problem_instance UUID: 3301a356-21a9-472b-8021-f02f4d2c9eec
+2024-12-04 10:06:39,689 - INFO - problem_instance short name: li2_0
+2024-12-04 10:06:39,689 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:39,689 - INFO - task UUID: e7d3b8bd-ff6c-44f6-8a9e-b9b75396cee0...
+2024-12-04 10:06:39,690 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,690 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,690 - INFO - number of supporting files: 2
+2024-12-04 10:06:39,690 - INFO - supporting data file UUID: 243670ee-2d2e-4d90-abc1-16938a04a80b.
+2024-12-04 10:06:39,690 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz.
+2024-12-04 10:06:39,690 - INFO - assuming fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz is an FCIDUMP file.
+2024-12-04 10:06:39,701 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,701 - INFO - instance_data_object_uuid 243670ee-2d2e-4d90-abc1-16938a04a80b is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,701 - INFO - supporting data file UUID: 948cb44e-e229-4be7-ba48-8ee73e042a6a.
+2024-12-04 10:06:39,701 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk.
+2024-12-04 10:06:39,701 - INFO - assuming li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:39,701 - INFO - task UUID: aaa24a30-ade6-44a6-b6aa-51bf54c31eef...
+2024-12-04 10:06:39,703 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,703 - INFO - number of orbitals:  110
+2024-12-04 10:06:39,703 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:39,703 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:39,703 - INFO - moving on ...
+2024-12-04 10:06:39,703 - INFO - task UUID: 410cd417-988a-4f7f-99ad-93dda7eacdcb...
+2024-12-04 10:06:39,704 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,704 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,704 - INFO - number of supporting files: 2
+2024-12-04 10:06:39,704 - INFO - supporting data file UUID: 26d2547c-96a4-400d-9528-9987ae6699b2.
+2024-12-04 10:06:39,704 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVTZ.26d2547c-96a4-400d-9528-9987ae6699b2.gz.
+2024-12-04 10:06:39,705 - INFO - assuming fcidump.li2_cc-pVTZ.26d2547c-96a4-400d-9528-9987ae6699b2.gz is an FCIDUMP file.
+2024-12-04 10:06:39,715 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,715 - INFO - instance_data_object_uuid 26d2547c-96a4-400d-9528-9987ae6699b2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,715 - INFO - supporting data file UUID: e51ca409-0d43-4958-b89d-b0a3906c91d5.
+2024-12-04 10:06:39,715 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVTZ.e51ca409-0d43-4958-b89d-b0a3906c91d5.chk.
+2024-12-04 10:06:39,715 - INFO - assuming li2_cc-pVTZ.e51ca409-0d43-4958-b89d-b0a3906c91d5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:39,716 - INFO - parsing ../problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json
+2024-12-04 10:06:39,716 - INFO - problem_instance UUID: b8fe08a4-82fe-4636-9812-b1e0666f95b5
+2024-12-04 10:06:39,716 - INFO - problem_instance short name: Cr_0
+2024-12-04 10:06:39,716 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:39,716 - INFO - task UUID: 5d85532e-9116-48a1-9810-7925c9ed9c57...
+2024-12-04 10:06:39,717 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,717 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,717 - INFO - number of supporting files: 2
+2024-12-04 10:06:39,717 - INFO - supporting data file UUID: be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.
+2024-12-04 10:06:39,717 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr0_vdz.be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.gz.
+2024-12-04 10:06:39,717 - INFO - assuming fcidump.Cr0_vdz.be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.gz is an FCIDUMP file.
+2024-12-04 10:06:39,728 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,728 - INFO - instance_data_object_uuid be2e7f6c-ccba-45ce-a42b-bd1d828b2d18 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,728 - INFO - supporting data file UUID: 40f36526-3534-4688-8bd5-9cb9e1a8a6c8.
+2024-12-04 10:06:39,728 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cr0_vdz.40f36526-3534-4688-8bd5-9cb9e1a8a6c8.chk.
+2024-12-04 10:06:39,728 - INFO - assuming Cr0_vdz.40f36526-3534-4688-8bd5-9cb9e1a8a6c8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:39,728 - INFO - task UUID: 35b59fd4-e046-4d69-ba52-4b94a7777ac3...
+2024-12-04 10:06:39,730 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,730 - INFO - number of orbitals:  88
+2024-12-04 10:06:39,730 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:39,730 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:39,730 - INFO - moving on ...
+2024-12-04 10:06:39,730 - INFO - parsing ../problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-04 10:06:39,730 - INFO - problem_instance UUID: 0e393c20-3915-42b9-a8aa-29bf53548269
+2024-12-04 10:06:39,730 - INFO - problem_instance short name: cl2_0
+2024-12-04 10:06:39,730 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:39,730 - INFO - task UUID: c01649e2-8c5c-4827-a037-1ede2159e558...
+2024-12-04 10:06:39,731 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,732 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,732 - INFO - number of supporting files: 2
+2024-12-04 10:06:39,732 - INFO - supporting data file UUID: 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.
+2024-12-04 10:06:39,732 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz.
+2024-12-04 10:06:39,732 - INFO - assuming fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz is an FCIDUMP file.
+2024-12-04 10:06:39,742 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,743 - INFO - instance_data_object_uuid 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,743 - INFO - supporting data file UUID: 5277b7f4-854c-45a4-a98e-95db9b40c071.
+2024-12-04 10:06:39,743 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk.
+2024-12-04 10:06:39,743 - INFO - assuming cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:39,743 - INFO - task UUID: 214bb702-d7bc-4141-8cf3-f6979ba0f67a...
+2024-12-04 10:06:39,744 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,744 - INFO - number of orbitals:  118
+2024-12-04 10:06:39,744 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:39,744 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:39,744 - INFO - moving on ...
+2024-12-04 10:06:39,744 - INFO - task UUID: 35e4c771-0f4f-4413-b42f-132f1e606cb0...
+2024-12-04 10:06:39,745 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,746 - INFO - number of orbitals:  68
+2024-12-04 10:06:39,746 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:39,746 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:39,746 - INFO - moving on ...
+2024-12-04 10:06:39,746 - INFO - parsing ../problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
+2024-12-04 10:06:39,746 - INFO - problem_instance UUID: dc8bdc56-5ebd-4996-6b81-81b1a06d8c76
+2024-12-04 10:06:39,746 - INFO - problem_instance short name: blue_dimer
+2024-12-04 10:06:39,746 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-04 10:06:39,746 - INFO - task UUID: 9da97ef6-4bad-4c82-8576-9b8e539a7ba8...
+2024-12-04 10:06:39,746 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,746 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,746 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,747 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,748 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,748 - INFO - number of supporting files: 1
+2024-12-04 10:06:39,748 - INFO - supporting data file UUID: 46967cfc-d867-40e8-bef0-9655c46cef29.
+2024-12-04 10:06:39,748 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz.
+2024-12-04 10:06:39,748 - INFO - assuming fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz is an FCIDUMP file.
+2024-12-04 10:06:39,758 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,759 - INFO - instance_data_object_uuid 46967cfc-d867-40e8-bef0-9655c46cef29 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,759 - INFO - task UUID: f20db1b1-86e3-4ddf-96ff-a6d37f331935...
+2024-12-04 10:06:39,759 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,759 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,759 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,760 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,761 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,761 - INFO - number of supporting files: 1
+2024-12-04 10:06:39,761 - INFO - supporting data file UUID: 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.
+2024-12-04 10:06:39,761 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz.
+2024-12-04 10:06:39,761 - INFO - assuming fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz is an FCIDUMP file.
+2024-12-04 10:06:39,771 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,772 - INFO - instance_data_object_uuid 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,772 - INFO - task UUID: 742be33c-0982-4b06-b324-1d86242e28d9...
+2024-12-04 10:06:39,772 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,772 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,772 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,773 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,774 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,774 - INFO - number of supporting files: 1
+2024-12-04 10:06:39,774 - INFO - supporting data file UUID: 7db0f859-073f-46af-9325-016a67229a4b.
+2024-12-04 10:06:39,774 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz.
+2024-12-04 10:06:39,774 - INFO - assuming fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz is an FCIDUMP file.
+2024-12-04 10:06:39,784 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,785 - INFO - instance_data_object_uuid 7db0f859-073f-46af-9325-016a67229a4b is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,785 - INFO - task UUID: 3b49563d-948a-4ecb-84a0-d3c0c2c0d217...
+2024-12-04 10:06:39,785 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,785 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,785 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,786 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,787 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,787 - INFO - number of supporting files: 1
+2024-12-04 10:06:39,787 - INFO - supporting data file UUID: 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.
+2024-12-04 10:06:39,787 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz.
+2024-12-04 10:06:39,787 - INFO - assuming fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz is an FCIDUMP file.
+2024-12-04 10:06:39,798 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,798 - INFO - instance_data_object_uuid 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,798 - INFO - task UUID: 950da653-13ce-4cd7-95d8-5045ab03d4bc...
+2024-12-04 10:06:39,798 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,798 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,798 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,799 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,800 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,800 - INFO - number of supporting files: 1
+2024-12-04 10:06:39,800 - INFO - supporting data file UUID: a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.
+2024-12-04 10:06:39,800 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz.
+2024-12-04 10:06:39,800 - INFO - assuming fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz is an FCIDUMP file.
+2024-12-04 10:06:39,811 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,811 - INFO - instance_data_object_uuid a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,811 - INFO - task UUID: 13821f5c-78a6-485c-9006-a17a234cde9f...
+2024-12-04 10:06:39,811 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,812 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,812 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,813 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,814 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,814 - INFO - number of supporting files: 1
+2024-12-04 10:06:39,814 - INFO - supporting data file UUID: d9707874-28d5-48b6-824e-a2e6c8753437.
+2024-12-04 10:06:39,814 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz.
+2024-12-04 10:06:39,814 - INFO - assuming fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz is an FCIDUMP file.
+2024-12-04 10:06:39,824 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,825 - INFO - instance_data_object_uuid d9707874-28d5-48b6-824e-a2e6c8753437 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,825 - INFO - task UUID: 765594e5-44ac-41a2-89a7-f2ac03536379...
+2024-12-04 10:06:39,825 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,825 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,825 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,826 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,827 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,827 - INFO - number of supporting files: 1
+2024-12-04 10:06:39,827 - INFO - supporting data file UUID: 727ab190-e399-4bb6-a9b3-20ae57789bac.
+2024-12-04 10:06:39,827 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz.
+2024-12-04 10:06:39,827 - INFO - assuming fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz is an FCIDUMP file.
+2024-12-04 10:06:39,837 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,838 - INFO - instance_data_object_uuid 727ab190-e399-4bb6-a9b3-20ae57789bac is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,838 - INFO - task UUID: 858b9683-fc6c-4ebe-8c33-27f0d848f24f...
+2024-12-04 10:06:39,838 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,838 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,838 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,839 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,840 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,840 - INFO - number of supporting files: 1
+2024-12-04 10:06:39,840 - INFO - supporting data file UUID: e986eb83-6b9d-439e-85ca-a9b931eef4a2.
+2024-12-04 10:06:39,840 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz.
+2024-12-04 10:06:39,840 - INFO - assuming fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz is an FCIDUMP file.
+2024-12-04 10:06:39,850 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,850 - INFO - instance_data_object_uuid e986eb83-6b9d-439e-85ca-a9b931eef4a2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,851 - INFO - task UUID: 1a013e9f-7eab-4a1b-b486-1d9e2d99e754...
+2024-12-04 10:06:39,851 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,851 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,851 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,852 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,853 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,853 - INFO - number of supporting files: 1
+2024-12-04 10:06:39,853 - INFO - supporting data file UUID: 6bf3207c-664b-4ed3-8e74-82b42e277234.
+2024-12-04 10:06:39,853 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz.
+2024-12-04 10:06:39,853 - INFO - assuming fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz is an FCIDUMP file.
+2024-12-04 10:06:39,863 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,864 - INFO - instance_data_object_uuid 6bf3207c-664b-4ed3-8e74-82b42e277234 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,864 - INFO - task UUID: 001a0d11-165a-49c5-a334-643023029f40...
+2024-12-04 10:06:39,864 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,864 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,864 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,865 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,866 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,866 - INFO - number of supporting files: 1
+2024-12-04 10:06:39,866 - INFO - supporting data file UUID: fb3ecfad-6450-423e-aa58-d5cddab6f0f6.
+2024-12-04 10:06:39,866 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz.
+2024-12-04 10:06:39,866 - INFO - assuming fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz is an FCIDUMP file.
+2024-12-04 10:06:39,876 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,877 - INFO - instance_data_object_uuid fb3ecfad-6450-423e-aa58-d5cddab6f0f6 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,877 - INFO - task UUID: 1c9508e3-b9fe-44f1-ae58-c6339ef43f47...
+2024-12-04 10:06:39,877 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,877 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,877 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,878 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,879 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,879 - INFO - number of supporting files: 1
+2024-12-04 10:06:39,879 - INFO - supporting data file UUID: dc406285-bac1-4b99-afbf-06728b7d699b.
+2024-12-04 10:06:39,879 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz.
+2024-12-04 10:06:39,879 - INFO - assuming fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz is an FCIDUMP file.
+2024-12-04 10:06:39,890 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,892 - INFO - instance_data_object_uuid dc406285-bac1-4b99-afbf-06728b7d699b is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,892 - INFO - task UUID: 6713517a-ab65-4381-aae1-0839dcd6c1a0...
+2024-12-04 10:06:39,892 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:39,892 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:39,893 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:39,894 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,895 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,895 - INFO - number of supporting files: 1
+2024-12-04 10:06:39,895 - INFO - supporting data file UUID: af9d6a83-7898-4c13-80eb-a83a533ebf2d.
+2024-12-04 10:06:39,895 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz.
+2024-12-04 10:06:39,895 - INFO - assuming fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz is an FCIDUMP file.
+2024-12-04 10:06:39,907 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,907 - INFO - instance_data_object_uuid af9d6a83-7898-4c13-80eb-a83a533ebf2d is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,907 - INFO - parsing ../problem_instances/problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json
+2024-12-04 10:06:39,907 - INFO - problem_instance UUID: 6d355019-13aa-41fc-a530-31d5f968ba22
+2024-12-04 10:06:39,907 - INFO - problem_instance short name: li_h_0
+2024-12-04 10:06:39,907 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:39,907 - INFO - task UUID: 92917287-d937-410c-bb70-c1f34224fab7...
+2024-12-04 10:06:39,909 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,909 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,909 - INFO - number of supporting files: 2
+2024-12-04 10:06:39,909 - INFO - supporting data file UUID: 9c6f0876-5690-4391-a98c-0347d111257e.
+2024-12-04 10:06:39,909 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz.
+2024-12-04 10:06:39,909 - INFO - assuming fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz is an FCIDUMP file.
+2024-12-04 10:06:39,921 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,921 - INFO - instance_data_object_uuid 9c6f0876-5690-4391-a98c-0347d111257e is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,921 - INFO - supporting data file UUID: 0be93350-ebd5-4fd0-bbbe-029a7cc7681b.
+2024-12-04 10:06:39,921 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk.
+2024-12-04 10:06:39,921 - INFO - assuming li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:39,921 - INFO - task UUID: 13b4bdcc-1cef-419a-92b1-156febff71d4...
+2024-12-04 10:06:39,923 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,923 - INFO - number of orbitals:  85
+2024-12-04 10:06:39,923 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:39,923 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:39,923 - INFO - moving on ...
+2024-12-04 10:06:39,923 - INFO - task UUID: d15db194-aa2d-4de9-8f86-fcffeb82f38b...
+2024-12-04 10:06:39,924 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,925 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,925 - INFO - number of supporting files: 2
+2024-12-04 10:06:39,925 - INFO - supporting data file UUID: 02d12f52-ff42-4adf-99b9-acada93cb96b.
+2024-12-04 10:06:39,925 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.gz.
+2024-12-04 10:06:39,925 - INFO - assuming fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.gz is an FCIDUMP file.
+2024-12-04 10:06:39,936 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,937 - INFO - instance_data_object_uuid 02d12f52-ff42-4adf-99b9-acada93cb96b is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,937 - INFO - supporting data file UUID: 17337d1b-d2a5-4121-bf4a-d7236edd5c05.
+2024-12-04 10:06:39,937 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVTZ.17337d1b-d2a5-4121-bf4a-d7236edd5c05.chk.
+2024-12-04 10:06:39,937 - INFO - assuming li_h_cc-pVTZ.17337d1b-d2a5-4121-bf4a-d7236edd5c05.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:39,937 - INFO - parsing ../problem_instances/problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json
+2024-12-04 10:06:39,937 - INFO - problem_instance UUID: 9823b0dd-87b6-4793-9741-e8cbcf2b50c0
+2024-12-04 10:06:39,937 - INFO - problem_instance short name: Ti_1
+2024-12-04 10:06:39,937 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:39,937 - INFO - task UUID: 2cd76a23-0514-458a-b588-94e2d10564d3...
+2024-12-04 10:06:39,938 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,939 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,939 - INFO - number of supporting files: 2
+2024-12-04 10:06:39,939 - INFO - supporting data file UUID: 760e312c-9982-486d-b50e-d9acb003aedc.
+2024-12-04 10:06:39,939 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti1_vdz.760e312c-9982-486d-b50e-d9acb003aedc.gz.
+2024-12-04 10:06:39,939 - INFO - assuming fcidump.Ti1_vdz.760e312c-9982-486d-b50e-d9acb003aedc.gz is an FCIDUMP file.
+2024-12-04 10:06:39,950 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,950 - INFO - instance_data_object_uuid 760e312c-9982-486d-b50e-d9acb003aedc is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,950 - INFO - supporting data file UUID: c4414ea6-320e-4c98-89ef-cc16d7932fd7.
+2024-12-04 10:06:39,950 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Ti1_vdz.c4414ea6-320e-4c98-89ef-cc16d7932fd7.chk.
+2024-12-04 10:06:39,950 - INFO - assuming Ti1_vdz.c4414ea6-320e-4c98-89ef-cc16d7932fd7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:39,950 - INFO - task UUID: c7049602-5460-4277-8148-d9c66012f8f0...
+2024-12-04 10:06:39,951 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,952 - INFO - number of orbitals:  88
+2024-12-04 10:06:39,952 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:39,952 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:39,952 - INFO - moving on ...
+2024-12-04 10:06:39,952 - INFO - parsing ../problem_instances/problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json
+2024-12-04 10:06:39,952 - INFO - problem_instance UUID: 55d0ed82-0560-4448-8459-c2ba00654d9d
+2024-12-04 10:06:39,952 - INFO - problem_instance short name: FeO_0
+2024-12-04 10:06:39,952 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:39,952 - INFO - task UUID: b8344eb5-f574-4198-b917-8312240ba288...
+2024-12-04 10:06:39,953 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,953 - INFO - number of orbitals:  76
+2024-12-04 10:06:39,953 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:39,953 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:39,953 - INFO - moving on ...
+2024-12-04 10:06:39,953 - INFO - parsing ../problem_instances/problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json
+2024-12-04 10:06:39,953 - INFO - problem_instance UUID: d712afaf-6ec4-42d9-b5fd-1edee3ec1046
+2024-12-04 10:06:39,954 - INFO - problem_instance short name: O_1
+2024-12-04 10:06:39,954 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:39,954 - INFO - task UUID: 752966e5-7de7-4506-82ae-6b22cd54b1c1...
+2024-12-04 10:06:39,955 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,955 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,955 - INFO - number of supporting files: 2
+2024-12-04 10:06:39,955 - INFO - supporting data file UUID: 0767fb16-25bd-4f1c-b134-6b536191b36e.
+2024-12-04 10:06:39,955 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz.
+2024-12-04 10:06:39,955 - INFO - assuming fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz is an FCIDUMP file.
+2024-12-04 10:06:39,966 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,966 - INFO - instance_data_object_uuid 0767fb16-25bd-4f1c-b134-6b536191b36e is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,966 - INFO - supporting data file UUID: db942588-339b-4fb6-a293-f853ebb812d7.
+2024-12-04 10:06:39,966 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk.
+2024-12-04 10:06:39,966 - INFO - assuming O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:39,966 - INFO - task UUID: 64122cc6-e1bb-4c11-8d00-2189d27194f1...
+2024-12-04 10:06:39,967 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,968 - INFO - number of orbitals:  79
+2024-12-04 10:06:39,968 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:39,968 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:39,968 - INFO - moving on ...
+2024-12-04 10:06:39,968 - INFO - task UUID: f9bdbb3b-91b6-43f3-93ca-bef1e10d3835...
+2024-12-04 10:06:39,969 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,969 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,969 - INFO - number of supporting files: 2
+2024-12-04 10:06:39,969 - INFO - supporting data file UUID: ee1c9912-bca9-42fa-a90d-421e9a26c785.
+2024-12-04 10:06:39,969 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.gz.
+2024-12-04 10:06:39,969 - INFO - assuming fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.gz is an FCIDUMP file.
+2024-12-04 10:06:39,980 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,980 - INFO - instance_data_object_uuid ee1c9912-bca9-42fa-a90d-421e9a26c785 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,980 - INFO - supporting data file UUID: b295de3f-c1ac-42ed-baf4-97cc52e0dba2.
+2024-12-04 10:06:39,980 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vtz.b295de3f-c1ac-42ed-baf4-97cc52e0dba2.chk.
+2024-12-04 10:06:39,980 - INFO - assuming O1_vtz.b295de3f-c1ac-42ed-baf4-97cc52e0dba2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:39,980 - INFO - parsing ../problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-04 10:06:39,980 - INFO - problem_instance UUID: c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7
+2024-12-04 10:06:39,980 - INFO - problem_instance short name: Sc_1
+2024-12-04 10:06:39,981 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:39,981 - INFO - task UUID: ca6f7678-0952-4fe4-83fe-c4455a682132...
+2024-12-04 10:06:39,982 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,982 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,982 - INFO - number of supporting files: 2
+2024-12-04 10:06:39,982 - INFO - supporting data file UUID: 75228927-fac3-4caf-9e09-1fdfe51098a3.
+2024-12-04 10:06:39,982 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc1_vdz.75228927-fac3-4caf-9e09-1fdfe51098a3.gz.
+2024-12-04 10:06:39,982 - INFO - assuming fcidump.Sc1_vdz.75228927-fac3-4caf-9e09-1fdfe51098a3.gz is an FCIDUMP file.
+2024-12-04 10:06:39,993 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:39,994 - INFO - instance_data_object_uuid 75228927-fac3-4caf-9e09-1fdfe51098a3 is already in the feature database.  Skipping it!
+2024-12-04 10:06:39,994 - INFO - supporting data file UUID: 5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.
+2024-12-04 10:06:39,994 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Sc1_vdz.5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.chk.
+2024-12-04 10:06:39,994 - INFO - assuming Sc1_vdz.5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:39,994 - INFO - task UUID: 10119019-eea2-45c9-a748-e206780c4235...
+2024-12-04 10:06:39,995 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,995 - INFO - number of orbitals:  135
+2024-12-04 10:06:39,995 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:39,995 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:39,995 - INFO - moving on ...
+2024-12-04 10:06:39,995 - INFO - task UUID: 78d5e5ba-0b2c-4cfe-92c5-f1c749150015...
+2024-12-04 10:06:39,996 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,996 - INFO - number of orbitals:  88
+2024-12-04 10:06:39,997 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:39,997 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:39,997 - INFO - moving on ...
+2024-12-04 10:06:39,997 - INFO - parsing ../problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json
+2024-12-04 10:06:39,997 - INFO - problem_instance UUID: edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76
+2024-12-04 10:06:39,997 - INFO - problem_instance short name: na2_0
+2024-12-04 10:06:39,997 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:39,997 - INFO - task UUID: 4fb7e994-8e7a-4acd-86d4-bb52db824cfc...
+2024-12-04 10:06:39,998 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:39,998 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:39,998 - INFO - number of supporting files: 2
+2024-12-04 10:06:39,998 - INFO - supporting data file UUID: 4ceb8edc-937e-4cb6-9e42-51b6760b2557.
+2024-12-04 10:06:39,998 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz.
+2024-12-04 10:06:39,998 - INFO - assuming fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz is an FCIDUMP file.
+2024-12-04 10:06:40,010 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,010 - INFO - instance_data_object_uuid 4ceb8edc-937e-4cb6-9e42-51b6760b2557 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,010 - INFO - supporting data file UUID: 2014a3d7-1779-4d85-810f-ab908557987f.
+2024-12-04 10:06:40,010 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk.
+2024-12-04 10:06:40,010 - INFO - assuming na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:40,010 - INFO - task UUID: f96de7fe-5c88-4083-8c48-72bc094cccfd...
+2024-12-04 10:06:40,011 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,012 - INFO - number of orbitals:  118
+2024-12-04 10:06:40,012 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:40,012 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:40,012 - INFO - moving on ...
+2024-12-04 10:06:40,012 - INFO - task UUID: 620e9ff4-07bf-4767-9237-d39aa659b8e5...
+2024-12-04 10:06:40,013 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,013 - INFO - number of orbitals:  68
+2024-12-04 10:06:40,013 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:40,014 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:40,014 - INFO - moving on ...
+2024-12-04 10:06:40,014 - INFO - parsing ../problem_instances/problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json
+2024-12-04 10:06:40,014 - INFO - problem_instance UUID: e3e78b41-577d-4536-a63f-7e968eeb6493
+2024-12-04 10:06:40,014 - INFO - problem_instance short name: f2_0
+2024-12-04 10:06:40,014 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,014 - INFO - task UUID: 94fc2317-29af-43a1-aaec-dade9850ca27...
+2024-12-04 10:06:40,015 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,015 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,015 - INFO - number of supporting files: 2
+2024-12-04 10:06:40,015 - INFO - supporting data file UUID: ac269a87-2bc4-458e-8f4a-64f524c77044.
+2024-12-04 10:06:40,015 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz.
+2024-12-04 10:06:40,015 - INFO - assuming fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz is an FCIDUMP file.
+2024-12-04 10:06:40,026 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,027 - INFO - instance_data_object_uuid ac269a87-2bc4-458e-8f4a-64f524c77044 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,027 - INFO - supporting data file UUID: 6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.
+2024-12-04 10:06:40,027 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk.
+2024-12-04 10:06:40,027 - INFO - assuming f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:40,027 - INFO - task UUID: fa8e83f2-cec5-4609-9b77-d713608a6b53...
+2024-12-04 10:06:40,028 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,028 - INFO - number of orbitals:  110
+2024-12-04 10:06:40,028 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:40,028 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:40,028 - INFO - moving on ...
+2024-12-04 10:06:40,028 - INFO - task UUID: 3fb371ad-c738-40ae-b9ae-80e5bce8f2ac...
+2024-12-04 10:06:40,029 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,030 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,030 - INFO - number of supporting files: 2
+2024-12-04 10:06:40,030 - INFO - supporting data file UUID: 3c3967d4-17c1-4947-9465-b9223b01e694.
+2024-12-04 10:06:40,030 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVTZ.3c3967d4-17c1-4947-9465-b9223b01e694.gz.
+2024-12-04 10:06:40,030 - INFO - assuming fcidump.f2_cc-pVTZ.3c3967d4-17c1-4947-9465-b9223b01e694.gz is an FCIDUMP file.
+2024-12-04 10:06:40,040 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,040 - INFO - instance_data_object_uuid 3c3967d4-17c1-4947-9465-b9223b01e694 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,040 - INFO - supporting data file UUID: 8627efa5-5412-4e91-9cd0-2a582c3c7c20.
+2024-12-04 10:06:40,040 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVTZ.8627efa5-5412-4e91-9cd0-2a582c3c7c20.chk.
+2024-12-04 10:06:40,040 - INFO - assuming f2_cc-pVTZ.8627efa5-5412-4e91-9cd0-2a582c3c7c20.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:40,040 - INFO - parsing ../problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json
+2024-12-04 10:06:40,040 - INFO - problem_instance UUID: 3f141f05-532b-478d-b38a-2ae07baadc88
+2024-12-04 10:06:40,040 - INFO - problem_instance short name: na_cl_0
+2024-12-04 10:06:40,041 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,041 - INFO - task UUID: da831b60-89ce-4c01-96f9-c9f8a4512aab...
+2024-12-04 10:06:40,042 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,042 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,042 - INFO - number of supporting files: 2
+2024-12-04 10:06:40,042 - INFO - supporting data file UUID: cd31956d-bef5-4112-9959-510170644e72.
+2024-12-04 10:06:40,042 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz.
+2024-12-04 10:06:40,042 - INFO - assuming fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz is an FCIDUMP file.
+2024-12-04 10:06:40,052 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,053 - INFO - instance_data_object_uuid cd31956d-bef5-4112-9959-510170644e72 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,053 - INFO - supporting data file UUID: 54f78447-2f62-48c7-a584-037808c4e08c.
+2024-12-04 10:06:40,053 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk.
+2024-12-04 10:06:40,053 - INFO - assuming na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:40,053 - INFO - task UUID: a2f9649f-0f47-4a5d-a6a7-b0bebc848797...
+2024-12-04 10:06:40,054 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,054 - INFO - number of orbitals:  118
+2024-12-04 10:06:40,054 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:40,054 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:40,054 - INFO - moving on ...
+2024-12-04 10:06:40,054 - INFO - task UUID: 01ec60f7-d38a-4c33-a498-659a388e10ee...
+2024-12-04 10:06:40,055 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,056 - INFO - number of orbitals:  68
+2024-12-04 10:06:40,056 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:40,056 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:40,056 - INFO - moving on ...
+2024-12-04 10:06:40,056 - INFO - parsing ../problem_instances/problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
+2024-12-04 10:06:40,056 - INFO - problem_instance UUID: 8a3787cc-d3d0-42a8-d9a9-7de2aed45208
+2024-12-04 10:06:40,056 - INFO - problem_instance short name: mo_n2_pincer
+2024-12-04 10:06:40,056 - INFO - contains 16 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,056 - INFO - task UUID: aaae8d93-cb88-41ee-8f11-c70cc9b0d7fb...
+2024-12-04 10:06:40,056 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:40,056 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:40,056 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:40,057 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,058 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,058 - INFO - number of supporting files: 1
+2024-12-04 10:06:40,058 - INFO - supporting data file UUID: 4476d0ff-9618-4774-9619-e3f223249cea.
+2024-12-04 10:06:40,058 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.16_ts_1over4a_noncan_0.2_new.4476d0ff-9618-4774-9619-e3f223249cea.gz.
+2024-12-04 10:06:40,058 - INFO - assuming fcidump.16_ts_1over4a_noncan_0.2_new.4476d0ff-9618-4774-9619-e3f223249cea.gz is an FCIDUMP file.
+2024-12-04 10:06:40,069 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,069 - INFO - instance_data_object_uuid 4476d0ff-9618-4774-9619-e3f223249cea is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,069 - INFO - task UUID: 5547bb48-fac6-4426-91ad-c4853ce421aa...
+2024-12-04 10:06:40,069 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:40,069 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:40,069 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:40,071 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,071 - INFO - number of orbitals:  70
+2024-12-04 10:06:40,072 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:40,072 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:40,072 - INFO - moving on ...
+2024-12-04 10:06:40,072 - INFO - task UUID: db75bf65-181b-40c2-b978-26453437c2b0...
+2024-12-04 10:06:40,072 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:40,072 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:40,072 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:40,073 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,074 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,074 - INFO - number of supporting files: 1
+2024-12-04 10:06:40,074 - INFO - supporting data file UUID: f6516937-6182-4dae-a39c-f94c0d72bf70.
+2024-12-04 10:06:40,074 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.18_I_noncan_0.2_new.f6516937-6182-4dae-a39c-f94c0d72bf70.gz.
+2024-12-04 10:06:40,074 - INFO - assuming fcidump.18_I_noncan_0.2_new.f6516937-6182-4dae-a39c-f94c0d72bf70.gz is an FCIDUMP file.
+2024-12-04 10:06:40,085 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,085 - INFO - instance_data_object_uuid f6516937-6182-4dae-a39c-f94c0d72bf70 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,085 - INFO - task UUID: ab482d50-9a85-48d9-aa17-83dcbb38614b...
+2024-12-04 10:06:40,085 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:40,085 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:40,085 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:40,087 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,087 - INFO - number of orbitals:  69
+2024-12-04 10:06:40,087 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:40,087 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:40,087 - INFO - moving on ...
+2024-12-04 10:06:40,087 - INFO - task UUID: b628f4be-582f-4f23-96eb-c8b9e0005e4a...
+2024-12-04 10:06:40,087 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:40,088 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:40,088 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:40,089 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,089 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,089 - INFO - number of supporting files: 1
+2024-12-04 10:06:40,089 - INFO - supporting data file UUID: 3527a125-6e74-4df9-a9ac-ebba7d8b84ff.
+2024-12-04 10:06:40,089 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz.
+2024-12-04 10:06:40,089 - INFO - assuming fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz is an FCIDUMP file.
+2024-12-04 10:06:40,101 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,101 - INFO - instance_data_object_uuid 3527a125-6e74-4df9-a9ac-ebba7d8b84ff is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,101 - INFO - task UUID: c436c481-00d1-49ec-8d0e-0a5e83a8df19...
+2024-12-04 10:06:40,101 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:40,101 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:40,101 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:40,103 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,103 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,103 - INFO - number of supporting files: 1
+2024-12-04 10:06:40,104 - INFO - supporting data file UUID: 7fc6d81a-8e1c-436f-ade2-93aed1dfee42.
+2024-12-04 10:06:40,104 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz.
+2024-12-04 10:06:40,104 - INFO - assuming fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz is an FCIDUMP file.
+2024-12-04 10:06:40,116 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,116 - INFO - instance_data_object_uuid 7fc6d81a-8e1c-436f-ade2-93aed1dfee42 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,116 - INFO - task UUID: 349e9cbe-d675-411f-b6b8-be846c27902c...
+2024-12-04 10:06:40,116 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:40,117 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:40,117 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:40,118 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,119 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,119 - INFO - number of supporting files: 1
+2024-12-04 10:06:40,119 - INFO - supporting data file UUID: 2e1dab84-5b1a-4521-8d36-78117ab88bbd.
+2024-12-04 10:06:40,119 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.22_pc-_noncan_0.2_new.2e1dab84-5b1a-4521-8d36-78117ab88bbd.gz.
+2024-12-04 10:06:40,119 - INFO - assuming fcidump.22_pc-_noncan_0.2_new.2e1dab84-5b1a-4521-8d36-78117ab88bbd.gz is an FCIDUMP file.
+2024-12-04 10:06:40,130 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,131 - INFO - instance_data_object_uuid 2e1dab84-5b1a-4521-8d36-78117ab88bbd is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,131 - INFO - task UUID: 3eccbccf-e84a-44b9-b775-cef772cd84f0...
+2024-12-04 10:06:40,131 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:40,131 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:40,131 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:40,132 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,133 - INFO - number of orbitals:  69
+2024-12-04 10:06:40,133 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:40,133 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:40,133 - INFO - moving on ...
+2024-12-04 10:06:40,133 - INFO - task UUID: 4c240146-6b8b-4fa5-88e4-41cbd39c8ac3...
+2024-12-04 10:06:40,133 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:40,133 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:40,133 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:40,134 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,135 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,135 - INFO - number of supporting files: 1
+2024-12-04 10:06:40,135 - INFO - supporting data file UUID: b96f67e6-fafe-4ccd-ac6f-67afb52f3835.
+2024-12-04 10:06:40,135 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz.
+2024-12-04 10:06:40,135 - INFO - assuming fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz is an FCIDUMP file.
+2024-12-04 10:06:40,146 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,146 - INFO - instance_data_object_uuid b96f67e6-fafe-4ccd-ac6f-67afb52f3835 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,146 - INFO - task UUID: c582e543-075c-4fa1-b189-5e7455286d82...
+2024-12-04 10:06:40,147 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:40,147 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:40,147 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:40,148 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,149 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,149 - INFO - number of supporting files: 1
+2024-12-04 10:06:40,149 - INFO - supporting data file UUID: 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.
+2024-12-04 10:06:40,149 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz.
+2024-12-04 10:06:40,149 - INFO - assuming fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz is an FCIDUMP file.
+2024-12-04 10:06:40,159 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,160 - INFO - instance_data_object_uuid 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,160 - INFO - task UUID: 3fa3940d-8a68-44ae-9223-7346404651e6...
+2024-12-04 10:06:40,160 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:40,160 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:40,160 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:40,161 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,162 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,162 - INFO - number of supporting files: 1
+2024-12-04 10:06:40,162 - INFO - supporting data file UUID: bed1771c-394c-44e6-93e3-ca41732326d2.
+2024-12-04 10:06:40,162 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz.
+2024-12-04 10:06:40,162 - INFO - assuming fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz is an FCIDUMP file.
+2024-12-04 10:06:40,173 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,173 - INFO - instance_data_object_uuid bed1771c-394c-44e6-93e3-ca41732326d2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,173 - INFO - task UUID: eadd62e9-ee3d-4193-94de-7735a529edce...
+2024-12-04 10:06:40,173 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:40,173 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:40,174 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:40,175 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,175 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,175 - INFO - number of supporting files: 1
+2024-12-04 10:06:40,175 - INFO - supporting data file UUID: 98016425-092d-41a4-b397-9b4b237c582a.
+2024-12-04 10:06:40,176 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz.
+2024-12-04 10:06:40,176 - INFO - assuming fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz is an FCIDUMP file.
+2024-12-04 10:06:40,186 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,187 - INFO - instance_data_object_uuid 98016425-092d-41a4-b397-9b4b237c582a is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,187 - INFO - task UUID: b900c4a3-fe87-4df7-96b7-2767ccdc1d56...
+2024-12-04 10:06:40,187 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:40,187 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:40,187 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:40,188 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,189 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,189 - INFO - number of supporting files: 1
+2024-12-04 10:06:40,189 - INFO - supporting data file UUID: e03635b0-a537-4a58-9f3e-c7114715e47d.
+2024-12-04 10:06:40,189 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz.
+2024-12-04 10:06:40,189 - INFO - assuming fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz is an FCIDUMP file.
+2024-12-04 10:06:40,200 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,200 - INFO - instance_data_object_uuid e03635b0-a537-4a58-9f3e-c7114715e47d is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,200 - INFO - task UUID: 7fc4c1d7-3469-40a3-9cd8-4354b6acf01d...
+2024-12-04 10:06:40,200 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:40,200 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:40,200 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:40,201 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,202 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,202 - INFO - number of supporting files: 1
+2024-12-04 10:06:40,202 - INFO - supporting data file UUID: f7797f63-30ab-40e0-8ca6-042c9aa932b4.
+2024-12-04 10:06:40,202 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz.
+2024-12-04 10:06:40,202 - INFO - assuming fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz is an FCIDUMP file.
+2024-12-04 10:06:40,213 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,214 - INFO - instance_data_object_uuid f7797f63-30ab-40e0-8ca6-042c9aa932b4 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,214 - INFO - task UUID: 09b81c3d-aee1-4bc3-98ce-a72da477b108...
+2024-12-04 10:06:40,214 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:40,214 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:40,214 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:40,215 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,216 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,216 - INFO - number of supporting files: 1
+2024-12-04 10:06:40,216 - INFO - supporting data file UUID: e701d53e-63fe-47f1-b727-39457c9207e6.
+2024-12-04 10:06:40,216 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz.
+2024-12-04 10:06:40,216 - INFO - assuming fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz is an FCIDUMP file.
+2024-12-04 10:06:40,227 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,227 - INFO - instance_data_object_uuid e701d53e-63fe-47f1-b727-39457c9207e6 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,227 - INFO - task UUID: 87d59f7c-e397-42dc-aa6e-00200d8697aa...
+2024-12-04 10:06:40,227 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:40,227 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:40,227 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:40,228 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,229 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,229 - INFO - number of supporting files: 1
+2024-12-04 10:06:40,229 - INFO - supporting data file UUID: 21abd0b3-b2cb-4a8a-812e-a8706542f429.
+2024-12-04 10:06:40,229 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz.
+2024-12-04 10:06:40,229 - INFO - assuming fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz is an FCIDUMP file.
+2024-12-04 10:06:40,240 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,240 - INFO - instance_data_object_uuid 21abd0b3-b2cb-4a8a-812e-a8706542f429 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,240 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
+2024-12-04 10:06:40,241 - INFO - problem_instance UUID: e0adafc5-789e-43e6-8f9e-e718da28de3a
+2024-12-04 10:06:40,241 - INFO - problem_instance short name: planted_solution_0004
+2024-12-04 10:06:40,241 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,241 - INFO - task UUID: c9809448-2f3d-40d4-858d-6288a4703af4...
+2024-12-04 10:06:40,242 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,242 - INFO - number of orbitals:  70
+2024-12-04 10:06:40,242 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:40,242 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:40,242 - INFO - moving on ...
+2024-12-04 10:06:40,242 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
+2024-12-04 10:06:40,242 - INFO - problem_instance UUID: 00043d56-ed63-4266-907c-99c95c51b9db
+2024-12-04 10:06:40,243 - INFO - problem_instance short name: planted_solution_0002
+2024-12-04 10:06:40,243 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,243 - INFO - task UUID: 0deae366-42de-4081-914d-db85c6b47168...
+2024-12-04 10:06:40,244 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,244 - INFO - number of orbitals:  69
+2024-12-04 10:06:40,244 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:40,244 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:40,244 - INFO - moving on ...
+2024-12-04 10:06:40,244 - INFO - parsing ../problem_instances/problem_instance.ru_macho.b78a10f2-ce8a-43c0-69ec-4cf666d8e85c.json
+2024-12-04 10:06:40,244 - INFO - problem_instance UUID: b78a10f2-ce8a-43c0-69ec-4cf666d8e85c
+2024-12-04 10:06:40,244 - INFO - problem_instance short name: ru_macho
+2024-12-04 10:06:40,245 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,245 - INFO - task UUID: 4357d5bb-ed2b-466a-947b-e868afb81d3d...
+2024-12-04 10:06:40,245 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:40,245 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:40,245 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:40,246 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,247 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,247 - INFO - number of supporting files: 1
+2024-12-04 10:06:40,247 - INFO - supporting data file UUID: 1dc29784-ab7f-45a1-9821-31fea4363d74.
+2024-12-04 10:06:40,247 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz.
+2024-12-04 10:06:40,247 - INFO - assuming fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz is an FCIDUMP file.
+2024-12-04 10:06:40,258 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,259 - INFO - instance_data_object_uuid 1dc29784-ab7f-45a1-9821-31fea4363d74 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,259 - INFO - task UUID: b164af91-a758-445c-8e78-610ffd2ad795...
+2024-12-04 10:06:40,259 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:40,259 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:40,259 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:40,260 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,261 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,261 - INFO - number of supporting files: 1
+2024-12-04 10:06:40,261 - INFO - supporting data file UUID: 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.
+2024-12-04 10:06:40,261 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz.
+2024-12-04 10:06:40,261 - INFO - assuming fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz is an FCIDUMP file.
+2024-12-04 10:06:40,271 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,272 - INFO - instance_data_object_uuid 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,272 - INFO - task UUID: 28bd4997-c04c-4914-9984-0101713041fe...
+2024-12-04 10:06:40,272 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:40,272 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:40,272 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:40,273 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,274 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,274 - INFO - number of supporting files: 1
+2024-12-04 10:06:40,274 - INFO - supporting data file UUID: 587f69a8-4295-4d6d-811e-0eacfbc5f6dd.
+2024-12-04 10:06:40,274 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz.
+2024-12-04 10:06:40,274 - INFO - assuming fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz is an FCIDUMP file.
+2024-12-04 10:06:40,285 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,285 - INFO - instance_data_object_uuid 587f69a8-4295-4d6d-811e-0eacfbc5f6dd is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,285 - INFO - task UUID: dcf2b441-b297-4a89-ae18-5778ec2d674d...
+2024-12-04 10:06:40,285 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:40,285 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:40,285 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:40,286 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,287 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,287 - INFO - number of supporting files: 1
+2024-12-04 10:06:40,287 - INFO - supporting data file UUID: 46aea10c-d57f-4133-9837-3c57d474d9a2.
+2024-12-04 10:06:40,287 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz.
+2024-12-04 10:06:40,287 - INFO - assuming fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz is an FCIDUMP file.
+2024-12-04 10:06:40,298 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,298 - INFO - instance_data_object_uuid 46aea10c-d57f-4133-9837-3c57d474d9a2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,298 - INFO - task UUID: 6346b7fe-a4a5-4b10-a79b-706d4339923e...
+2024-12-04 10:06:40,298 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:40,298 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:40,298 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:40,300 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,300 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,300 - INFO - number of supporting files: 1
+2024-12-04 10:06:40,300 - INFO - supporting data file UUID: 496aaf89-2cdf-43cf-8b25-246e915cc8b5.
+2024-12-04 10:06:40,300 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz.
+2024-12-04 10:06:40,300 - INFO - assuming fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz is an FCIDUMP file.
+2024-12-04 10:06:40,310 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,311 - INFO - instance_data_object_uuid 496aaf89-2cdf-43cf-8b25-246e915cc8b5 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,311 - INFO - task UUID: 68db6781-dd54-43c4-b667-7b754c4d5cdb...
+2024-12-04 10:06:40,311 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:40,311 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:40,311 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:40,312 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,313 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,313 - INFO - number of supporting files: 1
+2024-12-04 10:06:40,313 - INFO - supporting data file UUID: 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.
+2024-12-04 10:06:40,313 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz.
+2024-12-04 10:06:40,313 - INFO - assuming fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz is an FCIDUMP file.
+2024-12-04 10:06:40,324 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,324 - INFO - instance_data_object_uuid 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,324 - INFO - task UUID: d3ecd428-ee03-4d8b-aa14-af4d935781ed...
+2024-12-04 10:06:40,324 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:40,324 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:40,324 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:40,326 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,326 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,326 - INFO - number of supporting files: 1
+2024-12-04 10:06:40,326 - INFO - supporting data file UUID: e5e63f77-dbaa-431c-a53f-93c0f4c0758d.
+2024-12-04 10:06:40,326 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.4_ts_ru_macho_co2_noncan_0.2_new.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.gz.
+2024-12-04 10:06:40,326 - INFO - assuming fcidump.4_ts_ru_macho_co2_noncan_0.2_new.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.gz is an FCIDUMP file.
+2024-12-04 10:06:40,337 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,337 - INFO - instance_data_object_uuid e5e63f77-dbaa-431c-a53f-93c0f4c0758d is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,337 - INFO - task UUID: 89253c8f-0f01-4046-a138-1bada22f0a6a...
+2024-12-04 10:06:40,337 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:40,337 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:40,337 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:40,338 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,339 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,339 - INFO - number of supporting files: 1
+2024-12-04 10:06:40,339 - INFO - supporting data file UUID: d7bea809-6e34-49f8-8daf-8d728dd18268.
+2024-12-04 10:06:40,339 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz.
+2024-12-04 10:06:40,339 - INFO - assuming fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz is an FCIDUMP file.
+2024-12-04 10:06:40,349 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,349 - INFO - instance_data_object_uuid d7bea809-6e34-49f8-8daf-8d728dd18268 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,349 - INFO - task UUID: 842d2152-2f91-4dce-b088-7ed26afb2381...
+2024-12-04 10:06:40,349 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:40,350 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:40,350 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:40,351 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,351 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,351 - INFO - number of supporting files: 1
+2024-12-04 10:06:40,351 - INFO - supporting data file UUID: 73ae455f-a729-4fac-a626-5654b03c1ef5.
+2024-12-04 10:06:40,351 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.6_ts_ru_macho_melact_noncan_0.2_new.73ae455f-a729-4fac-a626-5654b03c1ef5.gz.
+2024-12-04 10:06:40,351 - INFO - assuming fcidump.6_ts_ru_macho_melact_noncan_0.2_new.73ae455f-a729-4fac-a626-5654b03c1ef5.gz is an FCIDUMP file.
+2024-12-04 10:06:40,362 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,362 - INFO - instance_data_object_uuid 73ae455f-a729-4fac-a626-5654b03c1ef5 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,362 - INFO - parsing ../problem_instances/problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json
+2024-12-04 10:06:40,362 - INFO - problem_instance UUID: 9fbd9b4c-5ea9-4095-af7b-7d4491399e42
+2024-12-04 10:06:40,362 - INFO - problem_instance short name: c2_h4_0
+2024-12-04 10:06:40,362 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,362 - INFO - task UUID: 26423f2e-e3e1-4bbb-b2ff-52bdae87d65b...
+2024-12-04 10:06:40,363 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,364 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,364 - INFO - number of supporting files: 2
+2024-12-04 10:06:40,364 - INFO - supporting data file UUID: 40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.
+2024-12-04 10:06:40,364 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h4_cc-pVDZ.40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.gz.
+2024-12-04 10:06:40,364 - INFO - assuming fcidump.c2_h4_cc-pVDZ.40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.gz is an FCIDUMP file.
+2024-12-04 10:06:40,374 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,374 - INFO - instance_data_object_uuid 40035d66-75b8-4b6e-95e5-8b1a3ff1a61d is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,374 - INFO - supporting data file UUID: f563c847-e680-4452-8320-aa3b4e8aa3b7.
+2024-12-04 10:06:40,374 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h4_cc-pVDZ.f563c847-e680-4452-8320-aa3b4e8aa3b7.chk.
+2024-12-04 10:06:40,374 - INFO - assuming c2_h4_cc-pVDZ.f563c847-e680-4452-8320-aa3b4e8aa3b7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:40,374 - INFO - task UUID: 9757b7c2-d420-4ebb-8da7-38238951a5ca...
+2024-12-04 10:06:40,375 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,376 - INFO - number of orbitals:  116
+2024-12-04 10:06:40,376 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:40,376 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:40,376 - INFO - moving on ...
+2024-12-04 10:06:40,376 - INFO - parsing ../problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json
+2024-12-04 10:06:40,376 - INFO - problem_instance UUID: a0a07bfe-aac2-4d61-9425-009953899b3b
+2024-12-04 10:06:40,376 - INFO - problem_instance short name: si_h2_singlet_0
+2024-12-04 10:06:40,376 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,376 - INFO - task UUID: 240f7830-f4e1-4301-b0af-ab8936851796...
+2024-12-04 10:06:40,377 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,377 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,377 - INFO - number of supporting files: 2
+2024-12-04 10:06:40,377 - INFO - supporting data file UUID: 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.
+2024-12-04 10:06:40,377 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz.
+2024-12-04 10:06:40,377 - INFO - assuming fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz is an FCIDUMP file.
+2024-12-04 10:06:40,388 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,388 - INFO - instance_data_object_uuid 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,388 - INFO - supporting data file UUID: d08c3329-01e1-46ce-b57b-25dfe315271e.
+2024-12-04 10:06:40,388 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk.
+2024-12-04 10:06:40,388 - INFO - assuming si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:40,388 - INFO - task UUID: 50de76ad-110a-4c09-836a-64cc60c87f9a...
+2024-12-04 10:06:40,389 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,390 - INFO - number of orbitals:  119
+2024-12-04 10:06:40,390 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:40,390 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:40,390 - INFO - moving on ...
+2024-12-04 10:06:40,390 - INFO - task UUID: 5e1dcd34-1373-4f34-b9df-d738a8cf4db6...
+2024-12-04 10:06:40,391 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,391 - INFO - number of orbitals:  62
+2024-12-04 10:06:40,391 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:40,391 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:40,391 - INFO - moving on ...
+2024-12-04 10:06:40,391 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
+2024-12-04 10:06:40,391 - INFO - problem_instance UUID: 42958a3e-8b35-4992-acd8-6711848066c1
+2024-12-04 10:06:40,391 - INFO - problem_instance short name: planted_solution_0006
+2024-12-04 10:06:40,391 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,391 - INFO - task UUID: d28f02ba-d43f-4df9-a01a-f1e8ac326e08...
+2024-12-04 10:06:40,392 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,393 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,393 - INFO - number of supporting files: 1
+2024-12-04 10:06:40,393 - INFO - supporting data file UUID: a4b9a6bd-4479-44b2-b172-642f74396781.
+2024-12-04 10:06:40,393 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz.
+2024-12-04 10:06:40,393 - INFO - assuming fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz is an FCIDUMP file.
+2024-12-04 10:06:40,403 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,403 - INFO - instance_data_object_uuid a4b9a6bd-4479-44b2-b172-642f74396781 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,404 - INFO - parsing ../problem_instances/problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
+2024-12-04 10:06:40,404 - INFO - problem_instance UUID: cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8
+2024-12-04 10:06:40,404 - INFO - problem_instance short name: mn_mono
+2024-12-04 10:06:40,404 - INFO - contains 8 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,404 - INFO - task UUID: de3ea361-c2d3-4ab6-add4-ccd43cea6aa8...
+2024-12-04 10:06:40,404 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:40,404 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:40,404 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:40,405 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,406 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,406 - INFO - number of supporting files: 1
+2024-12-04 10:06:40,406 - INFO - supporting data file UUID: 68af0b80-3d27-4aba-84f9-bcdd30a9255b.
+2024-12-04 10:06:40,406 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz.
+2024-12-04 10:06:40,406 - INFO - assuming fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz is an FCIDUMP file.
+2024-12-04 10:06:40,417 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,417 - INFO - instance_data_object_uuid 68af0b80-3d27-4aba-84f9-bcdd30a9255b is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,418 - INFO - task UUID: 6c39d3a7-c71a-4049-a8c7-3a3a4b61d8da...
+2024-12-04 10:06:40,418 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:40,418 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:40,418 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:40,419 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,420 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,420 - INFO - number of supporting files: 1
+2024-12-04 10:06:40,420 - INFO - supporting data file UUID: 28a7820f-63fe-4920-aeec-a7ffe7e55d83.
+2024-12-04 10:06:40,420 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz.
+2024-12-04 10:06:40,420 - INFO - assuming fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz is an FCIDUMP file.
+2024-12-04 10:06:40,436 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,437 - INFO - instance_data_object_uuid 28a7820f-63fe-4920-aeec-a7ffe7e55d83 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,437 - INFO - task UUID: 1ade03f3-06b1-4e95-b271-fea5a6343829...
+2024-12-04 10:06:40,437 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:40,437 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:40,437 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:40,439 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,440 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,440 - INFO - number of supporting files: 1
+2024-12-04 10:06:40,440 - INFO - supporting data file UUID: f738fcd6-7ddc-4d70-8ff9-4019e3718b04.
+2024-12-04 10:06:40,440 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz.
+2024-12-04 10:06:40,440 - INFO - assuming fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz is an FCIDUMP file.
+2024-12-04 10:06:40,453 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,454 - INFO - instance_data_object_uuid f738fcd6-7ddc-4d70-8ff9-4019e3718b04 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,454 - INFO - task UUID: ff0da1e2-2c76-4589-aefa-c13bb1a1ef8f...
+2024-12-04 10:06:40,454 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:40,454 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:40,454 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:40,455 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,456 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,456 - INFO - number of supporting files: 1
+2024-12-04 10:06:40,456 - INFO - supporting data file UUID: 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.
+2024-12-04 10:06:40,456 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz.
+2024-12-04 10:06:40,456 - INFO - assuming fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz is an FCIDUMP file.
+2024-12-04 10:06:40,467 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,468 - INFO - instance_data_object_uuid 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,468 - INFO - task UUID: a9c90f98-6557-44d2-9ca0-0c9122f4080c...
+2024-12-04 10:06:40,468 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:40,468 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:40,468 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:40,469 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,470 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,470 - INFO - number of supporting files: 1
+2024-12-04 10:06:40,470 - INFO - supporting data file UUID: 027490ba-34f9-4340-89ab-27fd110d2821.
+2024-12-04 10:06:40,470 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz.
+2024-12-04 10:06:40,470 - INFO - assuming fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz is an FCIDUMP file.
+2024-12-04 10:06:40,481 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,482 - INFO - instance_data_object_uuid 027490ba-34f9-4340-89ab-27fd110d2821 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,482 - INFO - task UUID: a16168e2-98cd-430d-a180-84f64b4d5e75...
+2024-12-04 10:06:40,482 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:40,482 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:40,482 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:40,483 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,484 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,484 - INFO - number of supporting files: 1
+2024-12-04 10:06:40,484 - INFO - supporting data file UUID: bae2da57-6a69-483e-95bc-b77f72ebfba8.
+2024-12-04 10:06:40,484 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz.
+2024-12-04 10:06:40,484 - INFO - assuming fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz is an FCIDUMP file.
+2024-12-04 10:06:40,494 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,495 - INFO - instance_data_object_uuid bae2da57-6a69-483e-95bc-b77f72ebfba8 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,495 - INFO - task UUID: 590c2f0b-964b-4d09-96ad-101a9be59cab...
+2024-12-04 10:06:40,495 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:40,495 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:40,495 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:40,496 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,497 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,497 - INFO - number of supporting files: 1
+2024-12-04 10:06:40,497 - INFO - supporting data file UUID: 72343006-774e-4192-b481-fa840ed25573.
+2024-12-04 10:06:40,497 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz.
+2024-12-04 10:06:40,497 - INFO - assuming fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz is an FCIDUMP file.
+2024-12-04 10:06:40,508 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,508 - INFO - instance_data_object_uuid 72343006-774e-4192-b481-fa840ed25573 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,508 - INFO - task UUID: 6e617348-d0b3-4b6d-9923-ea54ba5cf751...
+2024-12-04 10:06:40,508 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:40,508 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:40,508 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:40,509 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,510 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,510 - INFO - number of supporting files: 1
+2024-12-04 10:06:40,510 - INFO - supporting data file UUID: ea55abec-8253-445d-85fa-914948b5e5a5.
+2024-12-04 10:06:40,510 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz.
+2024-12-04 10:06:40,510 - INFO - assuming fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz is an FCIDUMP file.
+2024-12-04 10:06:40,521 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,521 - INFO - instance_data_object_uuid ea55abec-8253-445d-85fa-914948b5e5a5 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,521 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
+2024-12-04 10:06:40,522 - INFO - problem_instance UUID: 7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13
+2024-12-04 10:06:40,522 - INFO - problem_instance short name: planted_solution_0005
+2024-12-04 10:06:40,522 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,522 - INFO - task UUID: a41a284c-7baa-438e-9323-532091c7a78f...
+2024-12-04 10:06:40,523 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,523 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,523 - INFO - number of supporting files: 1
+2024-12-04 10:06:40,523 - INFO - supporting data file UUID: 0ddeaaab-a6ef-436b-8189-290afa6408ea.
+2024-12-04 10:06:40,523 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz.
+2024-12-04 10:06:40,523 - INFO - assuming fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz is an FCIDUMP file.
+2024-12-04 10:06:40,534 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,534 - INFO - instance_data_object_uuid 0ddeaaab-a6ef-436b-8189-290afa6408ea is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,534 - INFO - parsing ../problem_instances/problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json
+2024-12-04 10:06:40,535 - INFO - problem_instance UUID: 68f1a091-8652-4095-ba31-56f0e02e27d3
+2024-12-04 10:06:40,535 - INFO - problem_instance short name: si_o_0
+2024-12-04 10:06:40,535 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,535 - INFO - task UUID: 88a6b9fd-e159-4059-9ee5-ba718fd624dc...
+2024-12-04 10:06:40,536 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,536 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,536 - INFO - number of supporting files: 2
+2024-12-04 10:06:40,536 - INFO - supporting data file UUID: ab244b36-ab52-4cce-b50a-2b04d8c548e7.
+2024-12-04 10:06:40,536 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz.
+2024-12-04 10:06:40,536 - INFO - assuming fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz is an FCIDUMP file.
+2024-12-04 10:06:40,547 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,547 - INFO - instance_data_object_uuid ab244b36-ab52-4cce-b50a-2b04d8c548e7 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,547 - INFO - supporting data file UUID: c2098b79-b369-4b4b-be59-d4e3953debbd.
+2024-12-04 10:06:40,547 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk.
+2024-12-04 10:06:40,547 - INFO - assuming si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:40,547 - INFO - task UUID: cca08104-f5f6-407f-9c62-faadc8f29bec...
+2024-12-04 10:06:40,548 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,549 - INFO - number of orbitals:  114
+2024-12-04 10:06:40,549 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:40,549 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:40,549 - INFO - moving on ...
+2024-12-04 10:06:40,549 - INFO - task UUID: 8aa559b0-3aae-4850-a2d7-14e037ce26c0...
+2024-12-04 10:06:40,550 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,550 - INFO - number of orbitals:  64
+2024-12-04 10:06:40,550 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:40,550 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:40,550 - INFO - moving on ...
+2024-12-04 10:06:40,550 - INFO - parsing ../problem_instances/problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json
+2024-12-04 10:06:40,550 - INFO - problem_instance UUID: cc7044d7-28e0-4fe2-bd6b-c9c758da4776
+2024-12-04 10:06:40,550 - INFO - problem_instance short name: h2_o2_0
+2024-12-04 10:06:40,550 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,550 - INFO - task UUID: 85743547-31ba-48ff-b854-220e4b9b620f...
+2024-12-04 10:06:40,551 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,551 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,552 - INFO - number of supporting files: 2
+2024-12-04 10:06:40,552 - INFO - supporting data file UUID: 459b2739-8810-4cd9-82c4-4285c36a0193.
+2024-12-04 10:06:40,552 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz.
+2024-12-04 10:06:40,552 - INFO - assuming fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz is an FCIDUMP file.
+2024-12-04 10:06:40,562 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,562 - INFO - instance_data_object_uuid 459b2739-8810-4cd9-82c4-4285c36a0193 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,562 - INFO - supporting data file UUID: ba9db214-256b-4302-9fc3-53c07a2a38f7.
+2024-12-04 10:06:40,562 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk.
+2024-12-04 10:06:40,562 - INFO - assuming h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:40,562 - INFO - task UUID: ae328238-7f54-43e2-bf9a-01c60563e578...
+2024-12-04 10:06:40,563 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,564 - INFO - number of orbitals:  88
+2024-12-04 10:06:40,564 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:40,564 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:40,564 - INFO - moving on ...
+2024-12-04 10:06:40,564 - INFO - parsing ../problem_instances/problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json
+2024-12-04 10:06:40,564 - INFO - problem_instance UUID: 162f41da-af43-427c-a8bc-ae9fa97ace95
+2024-12-04 10:06:40,564 - INFO - problem_instance short name: O_0
+2024-12-04 10:06:40,564 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,564 - INFO - task UUID: 402d5237-16a3-4eb8-8bd4-5dcf2cb14c36...
+2024-12-04 10:06:40,565 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,565 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,565 - INFO - number of supporting files: 2
+2024-12-04 10:06:40,565 - INFO - supporting data file UUID: c3e26bde-f8e2-4e34-a833-9176dc6c5d58.
+2024-12-04 10:06:40,565 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz.
+2024-12-04 10:06:40,565 - INFO - assuming fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz is an FCIDUMP file.
+2024-12-04 10:06:40,576 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,576 - INFO - instance_data_object_uuid c3e26bde-f8e2-4e34-a833-9176dc6c5d58 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,576 - INFO - supporting data file UUID: ea4019d6-415e-4efd-8627-d973327ce19e.
+2024-12-04 10:06:40,576 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk.
+2024-12-04 10:06:40,576 - INFO - assuming O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:40,576 - INFO - task UUID: b4e88a1e-f05f-4ff7-bd91-b24a5073c6ca...
+2024-12-04 10:06:40,578 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,578 - INFO - number of orbitals:  79
+2024-12-04 10:06:40,578 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:40,578 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:40,578 - INFO - moving on ...
+2024-12-04 10:06:40,578 - INFO - task UUID: 85a3a8d6-f2c7-458c-bbc3-25fd76d9afc0...
+2024-12-04 10:06:40,579 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,579 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,579 - INFO - number of supporting files: 2
+2024-12-04 10:06:40,579 - INFO - supporting data file UUID: 1661aaae-621a-430d-990a-bcbbbe270dfb.
+2024-12-04 10:06:40,579 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.gz.
+2024-12-04 10:06:40,579 - INFO - assuming fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.gz is an FCIDUMP file.
+2024-12-04 10:06:40,590 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,590 - INFO - instance_data_object_uuid 1661aaae-621a-430d-990a-bcbbbe270dfb is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,590 - INFO - supporting data file UUID: dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.
+2024-12-04 10:06:40,590 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vtz.dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.chk.
+2024-12-04 10:06:40,590 - INFO - assuming O0_vtz.dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:40,590 - INFO - parsing ../problem_instances/problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json
+2024-12-04 10:06:40,591 - INFO - problem_instance UUID: d5c7ab73-dfc1-499e-9027-601476004107
+2024-12-04 10:06:40,591 - INFO - problem_instance short name: Cu_1
+2024-12-04 10:06:40,591 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,591 - INFO - task UUID: 5f5fee92-5821-4d38-a54a-d204660f205f...
+2024-12-04 10:06:40,592 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,592 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,592 - INFO - number of supporting files: 2
+2024-12-04 10:06:40,592 - INFO - supporting data file UUID: 6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.
+2024-12-04 10:06:40,592 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu1_vdz.6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.gz.
+2024-12-04 10:06:40,592 - INFO - assuming fcidump.Cu1_vdz.6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.gz is an FCIDUMP file.
+2024-12-04 10:06:40,603 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,603 - INFO - instance_data_object_uuid 6facf2d4-6cb3-49b6-8b66-3bd21c1461ec is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,603 - INFO - supporting data file UUID: 36737c9f-2f69-4963-91a1-daf7a2a3fcfd.
+2024-12-04 10:06:40,603 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cu1_vdz.36737c9f-2f69-4963-91a1-daf7a2a3fcfd.chk.
+2024-12-04 10:06:40,603 - INFO - assuming Cu1_vdz.36737c9f-2f69-4963-91a1-daf7a2a3fcfd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:40,603 - INFO - task UUID: 1c7f5399-8982-4daf-81a5-7cef4e4588cc...
+2024-12-04 10:06:40,604 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,605 - INFO - number of orbitals:  88
+2024-12-04 10:06:40,605 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:40,605 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:40,605 - INFO - moving on ...
+2024-12-04 10:06:40,605 - INFO - parsing ../problem_instances/problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json
+2024-12-04 10:06:40,605 - INFO - problem_instance UUID: e48e7467-1fcd-478b-a599-f4ce881c57b9
+2024-12-04 10:06:40,605 - INFO - problem_instance short name: li_f_0
+2024-12-04 10:06:40,605 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,605 - INFO - task UUID: 80043b93-039c-4d5a-abcb-84b8f25f7abb...
+2024-12-04 10:06:40,606 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,606 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,606 - INFO - number of supporting files: 2
+2024-12-04 10:06:40,606 - INFO - supporting data file UUID: 19cf5a4d-e90f-4ab1-a062-b20089724a63.
+2024-12-04 10:06:40,606 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz.
+2024-12-04 10:06:40,606 - INFO - assuming fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz is an FCIDUMP file.
+2024-12-04 10:06:40,616 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,616 - INFO - instance_data_object_uuid 19cf5a4d-e90f-4ab1-a062-b20089724a63 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,617 - INFO - supporting data file UUID: e04452b6-2617-4dd7-a493-1d3e5e02639a.
+2024-12-04 10:06:40,617 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk.
+2024-12-04 10:06:40,617 - INFO - assuming li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:40,617 - INFO - task UUID: 0485949f-722c-49ee-a748-eec54801f021...
+2024-12-04 10:06:40,618 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,618 - INFO - number of orbitals:  110
+2024-12-04 10:06:40,618 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:40,618 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:40,618 - INFO - moving on ...
+2024-12-04 10:06:40,618 - INFO - task UUID: b80345ff-5df9-4fb3-86ab-0a25188b296d...
+2024-12-04 10:06:40,619 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,619 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,619 - INFO - number of supporting files: 2
+2024-12-04 10:06:40,619 - INFO - supporting data file UUID: c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.
+2024-12-04 10:06:40,619 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVTZ.c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.gz.
+2024-12-04 10:06:40,620 - INFO - assuming fcidump.li_f_cc-pVTZ.c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.gz is an FCIDUMP file.
+2024-12-04 10:06:40,630 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,630 - INFO - instance_data_object_uuid c0df5db1-1bc0-40f5-9cff-6aa2867aba7c is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,630 - INFO - supporting data file UUID: b2aa1a42-9ae2-4fb8-b947-725b7cfe1124.
+2024-12-04 10:06:40,631 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVTZ.b2aa1a42-9ae2-4fb8-b947-725b7cfe1124.chk.
+2024-12-04 10:06:40,631 - INFO - assuming li_f_cc-pVTZ.b2aa1a42-9ae2-4fb8-b947-725b7cfe1124.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:40,631 - INFO - parsing ../problem_instances/problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json
+2024-12-04 10:06:40,631 - INFO - problem_instance UUID: 886ad5bf-d487-48c8-b08c-c9f82b84ed5d
+2024-12-04 10:06:40,631 - INFO - problem_instance short name: CuO_0
+2024-12-04 10:06:40,631 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,631 - INFO - task UUID: 37e1f17b-384d-423d-860b-c75b9dcff951...
+2024-12-04 10:06:40,632 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,632 - INFO - number of orbitals:  76
+2024-12-04 10:06:40,632 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:40,632 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:40,632 - INFO - moving on ...
+2024-12-04 10:06:40,632 - INFO - parsing ../problem_instances/problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json
+2024-12-04 10:06:40,633 - INFO - problem_instance UUID: bcc86483-2a7e-4271-b6fc-238ef5e682f6
+2024-12-04 10:06:40,633 - INFO - problem_instance short name: VO_0
+2024-12-04 10:06:40,633 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,633 - INFO - task UUID: 63c089b2-1940-4301-89d6-93ecc98c07f1...
+2024-12-04 10:06:40,634 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,634 - INFO - number of orbitals:  76
+2024-12-04 10:06:40,634 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:40,634 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:40,634 - INFO - moving on ...
+2024-12-04 10:06:40,634 - INFO - parsing ../problem_instances/problem_instance.benzene.f377cc27-366a-45af-b45a-c8478e4b6199.json
+2024-12-04 10:06:40,634 - INFO - problem_instance UUID: f377cc27-366a-45af-b45a-c8478e4b6199
+2024-12-04 10:06:40,634 - INFO - problem_instance short name: benzene
+2024-12-04 10:06:40,634 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,634 - INFO - task UUID: b86457a4-abf4-43c9-9c08-2397e95b7c0f...
+2024-12-04 10:06:40,634 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:40,635 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:40,635 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:40,636 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,636 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,636 - INFO - number of supporting files: 1
+2024-12-04 10:06:40,636 - INFO - supporting data file UUID: 4c655f65-1899-469c-975a-a3caec750697.
+2024-12-04 10:06:40,636 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz.
+2024-12-04 10:06:40,636 - INFO - assuming FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz is an FCIDUMP file.
+2024-12-04 10:06:40,647 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,647 - INFO - instance_data_object_uuid 4c655f65-1899-469c-975a-a3caec750697 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,647 - INFO - task UUID: 7148b36a-0571-4a41-9239-19a97339f68a...
+2024-12-04 10:06:40,647 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:40,648 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:40,648 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:40,649 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,649 - INFO - number of orbitals:  108
+2024-12-04 10:06:40,649 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:40,649 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:40,649 - INFO - moving on ...
+2024-12-04 10:06:40,649 - INFO - parsing ../problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json
+2024-12-04 10:06:40,650 - INFO - problem_instance UUID: b1c5ac4e-9b94-4e89-9557-da2026933172
+2024-12-04 10:06:40,650 - INFO - problem_instance short name: c2_h6_0
+2024-12-04 10:06:40,650 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,650 - INFO - task UUID: 15a25e30-cba9-4f63-80a6-ef95a8c79d41...
+2024-12-04 10:06:40,651 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,651 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,651 - INFO - number of supporting files: 2
+2024-12-04 10:06:40,651 - INFO - supporting data file UUID: da21513f-c490-45e2-8ce9-1c7a511ca925.
+2024-12-04 10:06:40,651 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h6_cc-pVDZ.da21513f-c490-45e2-8ce9-1c7a511ca925.gz.
+2024-12-04 10:06:40,651 - INFO - assuming fcidump.c2_h6_cc-pVDZ.da21513f-c490-45e2-8ce9-1c7a511ca925.gz is an FCIDUMP file.
+2024-12-04 10:06:40,662 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,662 - INFO - instance_data_object_uuid da21513f-c490-45e2-8ce9-1c7a511ca925 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,662 - INFO - supporting data file UUID: 3f2b2cd3-e675-403f-bea0-92e5f2a909aa.
+2024-12-04 10:06:40,662 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h6_cc-pVDZ.3f2b2cd3-e675-403f-bea0-92e5f2a909aa.chk.
+2024-12-04 10:06:40,662 - INFO - assuming c2_h6_cc-pVDZ.3f2b2cd3-e675-403f-bea0-92e5f2a909aa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:40,662 - INFO - parsing ../problem_instances/problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json
+2024-12-04 10:06:40,662 - INFO - problem_instance UUID: 05abb33d-ecea-406f-8832-31a814b26dfd
+2024-12-04 10:06:40,662 - INFO - problem_instance short name: Fe_0
+2024-12-04 10:06:40,662 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,662 - INFO - task UUID: 5b8f4746-a08b-4ec5-92e2-ce55cc2fdb75...
+2024-12-04 10:06:40,664 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,664 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,664 - INFO - number of supporting files: 2
+2024-12-04 10:06:40,664 - INFO - supporting data file UUID: 133ec573-3d06-4582-b2f5-8afe8be8dbe3.
+2024-12-04 10:06:40,664 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe0_vdz.133ec573-3d06-4582-b2f5-8afe8be8dbe3.gz.
+2024-12-04 10:06:40,664 - INFO - assuming fcidump.Fe0_vdz.133ec573-3d06-4582-b2f5-8afe8be8dbe3.gz is an FCIDUMP file.
+2024-12-04 10:06:40,675 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,676 - INFO - instance_data_object_uuid 133ec573-3d06-4582-b2f5-8afe8be8dbe3 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,676 - INFO - supporting data file UUID: 6644ed13-743e-4f98-8ab9-6c2abf88d032.
+2024-12-04 10:06:40,676 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Fe0_vdz.6644ed13-743e-4f98-8ab9-6c2abf88d032.chk.
+2024-12-04 10:06:40,676 - INFO - assuming Fe0_vdz.6644ed13-743e-4f98-8ab9-6c2abf88d032.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:40,676 - INFO - task UUID: c63f5f9b-ee73-4887-949b-dd1e74c31874...
+2024-12-04 10:06:40,677 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,677 - INFO - number of orbitals:  88
+2024-12-04 10:06:40,677 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:40,677 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:40,677 - INFO - moving on ...
+2024-12-04 10:06:40,677 - INFO - parsing ../problem_instances/problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json
+2024-12-04 10:06:40,678 - INFO - problem_instance UUID: 18e1973e-d6cf-48d6-9ca4-c1af21ff7c98
+2024-12-04 10:06:40,678 - INFO - problem_instance short name: V_1
+2024-12-04 10:06:40,678 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,678 - INFO - task UUID: 6d0f8edd-507f-43d5-9960-9ad49532ee42...
+2024-12-04 10:06:40,679 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,679 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,679 - INFO - number of supporting files: 2
+2024-12-04 10:06:40,679 - INFO - supporting data file UUID: cf7aa422-2b82-4d7c-a031-8923e1fc8a41.
+2024-12-04 10:06:40,679 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V1_vdz.cf7aa422-2b82-4d7c-a031-8923e1fc8a41.gz.
+2024-12-04 10:06:40,679 - INFO - assuming fcidump.V1_vdz.cf7aa422-2b82-4d7c-a031-8923e1fc8a41.gz is an FCIDUMP file.
+2024-12-04 10:06:40,690 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,690 - INFO - instance_data_object_uuid cf7aa422-2b82-4d7c-a031-8923e1fc8a41 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,690 - INFO - supporting data file UUID: 722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.
+2024-12-04 10:06:40,690 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/V1_vdz.722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.chk.
+2024-12-04 10:06:40,690 - INFO - assuming V1_vdz.722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:40,690 - INFO - task UUID: 106deaf8-422f-4e06-bf25-6191abd6eecf...
+2024-12-04 10:06:40,692 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,692 - INFO - number of orbitals:  88
+2024-12-04 10:06:40,692 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:40,692 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:40,692 - INFO - moving on ...
+2024-12-04 10:06:40,692 - INFO - parsing ../problem_instances/problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json
+2024-12-04 10:06:40,692 - INFO - problem_instance UUID: 127cfea5-8a7d-45a0-9012-949816a0b8d9
+2024-12-04 10:06:40,692 - INFO - problem_instance short name: n_h3_0
+2024-12-04 10:06:40,692 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,692 - INFO - task UUID: 77c3a92c-066c-4043-a4a1-5e8324014d0b...
+2024-12-04 10:06:40,693 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,693 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,694 - INFO - number of supporting files: 2
+2024-12-04 10:06:40,694 - INFO - supporting data file UUID: 9820e181-088a-4b00-8a14-8cafb952ccdd.
+2024-12-04 10:06:40,694 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz.
+2024-12-04 10:06:40,694 - INFO - assuming fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz is an FCIDUMP file.
+2024-12-04 10:06:40,704 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,704 - INFO - instance_data_object_uuid 9820e181-088a-4b00-8a14-8cafb952ccdd is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,704 - INFO - supporting data file UUID: e3cda046-ae0d-47d9-b012-7f1e5f632f71.
+2024-12-04 10:06:40,704 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk.
+2024-12-04 10:06:40,704 - INFO - assuming n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:40,704 - INFO - task UUID: 1094e868-f84e-403b-9b54-50802b1cdb60...
+2024-12-04 10:06:40,705 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,706 - INFO - number of orbitals:  72
+2024-12-04 10:06:40,706 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:40,706 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:40,706 - INFO - moving on ...
+2024-12-04 10:06:40,706 - INFO - parsing ../problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json
+2024-12-04 10:06:40,706 - INFO - problem_instance UUID: 0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57
+2024-12-04 10:06:40,706 - INFO - problem_instance short name: p_h3_0
+2024-12-04 10:06:40,706 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,706 - INFO - task UUID: af399f2b-a4f8-4fec-aca2-7c126ed989a5...
+2024-12-04 10:06:40,707 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,707 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,707 - INFO - number of supporting files: 2
+2024-12-04 10:06:40,707 - INFO - supporting data file UUID: 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.
+2024-12-04 10:06:40,707 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz.
+2024-12-04 10:06:40,707 - INFO - assuming fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz is an FCIDUMP file.
+2024-12-04 10:06:40,718 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,718 - INFO - instance_data_object_uuid 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,718 - INFO - supporting data file UUID: e7dafb07-2975-4414-9924-2f8037778aee.
+2024-12-04 10:06:40,718 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk.
+2024-12-04 10:06:40,718 - INFO - assuming p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:40,718 - INFO - task UUID: 819ff18a-5aad-46df-83ef-bd209e44936b...
+2024-12-04 10:06:40,719 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,720 - INFO - number of orbitals:  76
+2024-12-04 10:06:40,720 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:40,720 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:40,720 - INFO - moving on ...
+2024-12-04 10:06:40,720 - INFO - parsing ../problem_instances/problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json
+2024-12-04 10:06:40,720 - INFO - problem_instance UUID: 9b8083ab-ea59-47db-894c-95a0d2ba3cb6
+2024-12-04 10:06:40,720 - INFO - problem_instance short name: h2_o_0
+2024-12-04 10:06:40,720 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,720 - INFO - task UUID: 80d75334-b878-41ec-99a8-b21277f3df60...
+2024-12-04 10:06:40,721 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,721 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,721 - INFO - number of supporting files: 2
+2024-12-04 10:06:40,721 - INFO - supporting data file UUID: 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.
+2024-12-04 10:06:40,721 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz.
+2024-12-04 10:06:40,722 - INFO - assuming fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz is an FCIDUMP file.
+2024-12-04 10:06:40,732 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,733 - INFO - instance_data_object_uuid 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,733 - INFO - supporting data file UUID: 3a9877c5-bdd8-42e6-82de-5017afd0758b.
+2024-12-04 10:06:40,733 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk.
+2024-12-04 10:06:40,733 - INFO - assuming h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:40,733 - INFO - task UUID: 5e576716-0df8-4712-8f03-ea1ac3808e35...
+2024-12-04 10:06:40,734 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,734 - INFO - number of orbitals:  115
+2024-12-04 10:06:40,734 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:40,734 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:40,734 - INFO - moving on ...
+2024-12-04 10:06:40,734 - INFO - task UUID: 4e395cc5-b5d2-4b82-95a2-1276262386c8...
+2024-12-04 10:06:40,735 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,735 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,735 - INFO - number of supporting files: 2
+2024-12-04 10:06:40,736 - INFO - supporting data file UUID: dd869557-00f9-421f-ab39-faa9d8e05df2.
+2024-12-04 10:06:40,736 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVTZ.dd869557-00f9-421f-ab39-faa9d8e05df2.gz.
+2024-12-04 10:06:40,736 - INFO - assuming fcidump.h2_o_cc-pVTZ.dd869557-00f9-421f-ab39-faa9d8e05df2.gz is an FCIDUMP file.
+2024-12-04 10:06:40,746 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,746 - INFO - instance_data_object_uuid dd869557-00f9-421f-ab39-faa9d8e05df2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,746 - INFO - supporting data file UUID: 8d8f097e-dd3e-48ed-8cb8-204760a8cfa4.
+2024-12-04 10:06:40,746 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVTZ.8d8f097e-dd3e-48ed-8cb8-204760a8cfa4.chk.
+2024-12-04 10:06:40,746 - INFO - assuming h2_o_cc-pVTZ.8d8f097e-dd3e-48ed-8cb8-204760a8cfa4.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:40,746 - INFO - parsing ../problem_instances/problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json
+2024-12-04 10:06:40,747 - INFO - problem_instance UUID: 02a8c4e9-9d15-4742-b4cc-7f47f69da0e5
+2024-12-04 10:06:40,747 - INFO - problem_instance short name: Cr_1
+2024-12-04 10:06:40,747 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,747 - INFO - task UUID: b24b71b9-971a-4aca-9fc0-7198d16ca9ed...
+2024-12-04 10:06:40,748 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,748 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,748 - INFO - number of supporting files: 2
+2024-12-04 10:06:40,748 - INFO - supporting data file UUID: 69a1826c-1bee-4855-8f5f-5df29035bfca.
+2024-12-04 10:06:40,748 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr1_vdz.69a1826c-1bee-4855-8f5f-5df29035bfca.gz.
+2024-12-04 10:06:40,748 - INFO - assuming fcidump.Cr1_vdz.69a1826c-1bee-4855-8f5f-5df29035bfca.gz is an FCIDUMP file.
+2024-12-04 10:06:40,759 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,759 - INFO - instance_data_object_uuid 69a1826c-1bee-4855-8f5f-5df29035bfca is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,760 - INFO - supporting data file UUID: 4ead3f70-392f-45e8-aa0d-f5e364d389d7.
+2024-12-04 10:06:40,760 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cr1_vdz.4ead3f70-392f-45e8-aa0d-f5e364d389d7.chk.
+2024-12-04 10:06:40,760 - INFO - assuming Cr1_vdz.4ead3f70-392f-45e8-aa0d-f5e364d389d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:40,760 - INFO - task UUID: e604a906-55fa-4b3f-bf17-c24a30312b84...
+2024-12-04 10:06:40,761 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,761 - INFO - number of orbitals:  135
+2024-12-04 10:06:40,761 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:40,761 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:40,761 - INFO - moving on ...
+2024-12-04 10:06:40,761 - INFO - task UUID: f4b120e9-acd0-4c7c-89e2-cc082f52f5cf...
+2024-12-04 10:06:40,762 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,762 - INFO - number of orbitals:  88
+2024-12-04 10:06:40,763 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:40,763 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:40,763 - INFO - moving on ...
+2024-12-04 10:06:40,763 - INFO - parsing ../problem_instances/problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json
+2024-12-04 10:06:40,763 - INFO - problem_instance UUID: 0ca102a7-dad4-4d42-8c73-9acfa45378d7
+2024-12-04 10:06:40,763 - INFO - problem_instance short name: c2_h2_0
+2024-12-04 10:06:40,763 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,763 - INFO - task UUID: 2761e36e-f001-42af-8086-f507b5643ec8...
+2024-12-04 10:06:40,764 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,764 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,764 - INFO - number of supporting files: 2
+2024-12-04 10:06:40,764 - INFO - supporting data file UUID: 5b507b3d-b6fc-4e13-9586-06113819d99f.
+2024-12-04 10:06:40,764 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz.
+2024-12-04 10:06:40,764 - INFO - assuming fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz is an FCIDUMP file.
+2024-12-04 10:06:40,776 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,777 - INFO - instance_data_object_uuid 5b507b3d-b6fc-4e13-9586-06113819d99f is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,777 - INFO - supporting data file UUID: 7d37092e-ec2a-4cc0-b18a-211e358f2a3d.
+2024-12-04 10:06:40,777 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk.
+2024-12-04 10:06:40,777 - INFO - assuming c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:40,777 - INFO - task UUID: b1352b0c-aa96-4f58-a0e2-356d3c43c8a1...
+2024-12-04 10:06:40,778 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,778 - INFO - number of orbitals:  88
+2024-12-04 10:06:40,778 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:40,778 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:40,778 - INFO - moving on ...
+2024-12-04 10:06:40,778 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
+2024-12-04 10:06:40,778 - INFO - problem_instance UUID: 8db449b1-265b-4a66-b965-a2b4833a88d1
+2024-12-04 10:06:40,778 - INFO - problem_instance short name: planted_solution_0009
+2024-12-04 10:06:40,778 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,778 - INFO - task UUID: 8f373cb0-952d-48c6-a871-8a10e52e7c19...
+2024-12-04 10:06:40,779 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,780 - INFO - number of orbitals:  69
+2024-12-04 10:06:40,780 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:40,780 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:40,780 - INFO - moving on ...
+2024-12-04 10:06:40,780 - INFO - parsing ../problem_instances/problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json
+2024-12-04 10:06:40,780 - INFO - problem_instance UUID: 5524b5e5-adba-4322-9808-69e75e4335b2
+2024-12-04 10:06:40,780 - INFO - problem_instance short name: h3_c_o_h_0
+2024-12-04 10:06:40,780 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,780 - INFO - task UUID: fc3586af-0290-4a4a-81e1-422a1d331a09...
+2024-12-04 10:06:40,781 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,781 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,781 - INFO - number of supporting files: 2
+2024-12-04 10:06:40,781 - INFO - supporting data file UUID: 26a32758-4c43-4add-a12e-7273b2ddfd0e.
+2024-12-04 10:06:40,781 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h3_c_o_h_cc-pVDZ.26a32758-4c43-4add-a12e-7273b2ddfd0e.gz.
+2024-12-04 10:06:40,781 - INFO - assuming fcidump.h3_c_o_h_cc-pVDZ.26a32758-4c43-4add-a12e-7273b2ddfd0e.gz is an FCIDUMP file.
+2024-12-04 10:06:40,791 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,791 - INFO - instance_data_object_uuid 26a32758-4c43-4add-a12e-7273b2ddfd0e is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,791 - INFO - supporting data file UUID: fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.
+2024-12-04 10:06:40,791 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h3_c_o_h_cc-pVDZ.fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.chk.
+2024-12-04 10:06:40,791 - INFO - assuming h3_c_o_h_cc-pVDZ.fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:40,791 - INFO - task UUID: 7ecc9a42-2b18-4179-81ec-583598fa579b...
+2024-12-04 10:06:40,792 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,793 - INFO - number of orbitals:  116
+2024-12-04 10:06:40,793 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:40,793 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:40,793 - INFO - moving on ...
+2024-12-04 10:06:40,793 - INFO - parsing ../problem_instances/problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
+2024-12-04 10:06:40,793 - INFO - problem_instance UUID: 664ec8e4-09d5-41cc-6266-ddb26219366f
+2024-12-04 10:06:40,793 - INFO - problem_instance short name: mo_n2
+2024-12-04 10:06:40,793 - INFO - contains 4 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,793 - INFO - task UUID: 00ba4917-d66a-4335-819f-43390dfc9929...
+2024-12-04 10:06:40,793 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:40,793 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:40,793 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:40,794 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,795 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,795 - INFO - number of supporting files: 1
+2024-12-04 10:06:40,795 - INFO - supporting data file UUID: 23aa47ca-9afe-4086-bd97-75de310e033e.
+2024-12-04 10:06:40,795 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz.
+2024-12-04 10:06:40,795 - INFO - assuming fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz is an FCIDUMP file.
+2024-12-04 10:06:40,805 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,805 - INFO - instance_data_object_uuid 23aa47ca-9afe-4086-bd97-75de310e033e is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,805 - INFO - task UUID: b9cc699a-80f8-4280-9731-23dee4d5a6a5...
+2024-12-04 10:06:40,805 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:40,806 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:40,806 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:40,807 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,807 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,807 - INFO - number of supporting files: 1
+2024-12-04 10:06:40,807 - INFO - supporting data file UUID: e10bd99a-435c-41cd-84f1-41bd67890fc7.
+2024-12-04 10:06:40,807 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.gz.
+2024-12-04 10:06:40,807 - INFO - assuming fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.gz is an FCIDUMP file.
+2024-12-04 10:06:40,817 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,818 - INFO - instance_data_object_uuid e10bd99a-435c-41cd-84f1-41bd67890fc7 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,818 - INFO - task UUID: dfd78a05-437d-4667-88d7-7e2a3384b816...
+2024-12-04 10:06:40,818 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:40,818 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:40,818 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:40,819 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,820 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,820 - INFO - number of supporting files: 1
+2024-12-04 10:06:40,820 - INFO - supporting data file UUID: b71baf3c-d5f0-4f8d-aead-648ba69a058e.
+2024-12-04 10:06:40,820 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.gz.
+2024-12-04 10:06:40,820 - INFO - assuming fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.gz is an FCIDUMP file.
+2024-12-04 10:06:40,830 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,830 - INFO - instance_data_object_uuid b71baf3c-d5f0-4f8d-aead-648ba69a058e is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,830 - INFO - task UUID: 35c1aee4-4ef3-4e18-bc2a-377cf45e8fa1...
+2024-12-04 10:06:40,830 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:40,831 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:40,831 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:40,832 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,832 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,832 - INFO - number of supporting files: 1
+2024-12-04 10:06:40,832 - INFO - supporting data file UUID: 77c12db8-c32e-4f88-8552-9762a0fff763.
+2024-12-04 10:06:40,833 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz.
+2024-12-04 10:06:40,833 - INFO - assuming fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz is an FCIDUMP file.
+2024-12-04 10:06:40,843 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,843 - INFO - instance_data_object_uuid 77c12db8-c32e-4f88-8552-9762a0fff763 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,843 - INFO - parsing ../problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json
+2024-12-04 10:06:40,843 - INFO - problem_instance UUID: 3987b2dd-25bc-44e2-b516-dbc3f670a9c3
+2024-12-04 10:06:40,843 - INFO - problem_instance short name: c_o2_0
+2024-12-04 10:06:40,843 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,843 - INFO - task UUID: 615c9d78-2b84-4c7b-ab6b-ba05b188f50a...
+2024-12-04 10:06:40,844 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,845 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,845 - INFO - number of supporting files: 2
+2024-12-04 10:06:40,845 - INFO - supporting data file UUID: b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.
+2024-12-04 10:06:40,845 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz.
+2024-12-04 10:06:40,845 - INFO - assuming fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz is an FCIDUMP file.
+2024-12-04 10:06:40,855 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,855 - INFO - instance_data_object_uuid b45cfaee-dd16-4f80-963d-ab0f9cc4dab5 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,855 - INFO - supporting data file UUID: 6220544f-c707-41a9-ad9a-40ff8ecd9806.
+2024-12-04 10:06:40,855 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o2_cc-pVDZ.6220544f-c707-41a9-ad9a-40ff8ecd9806.chk.
+2024-12-04 10:06:40,855 - INFO - assuming c_o2_cc-pVDZ.6220544f-c707-41a9-ad9a-40ff8ecd9806.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:40,856 - INFO - task UUID: a091c1a1-bde2-4a83-bf58-5010f7a8e1d4...
+2024-12-04 10:06:40,857 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,857 - INFO - number of orbitals:  90
+2024-12-04 10:06:40,857 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:40,857 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:40,857 - INFO - moving on ...
+2024-12-04 10:06:40,857 - INFO - parsing ../problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json
+2024-12-04 10:06:40,857 - INFO - problem_instance UUID: 19cada59-64cc-466c-8809-782a4f574dcc
+2024-12-04 10:06:40,857 - INFO - problem_instance short name: be_0
+2024-12-04 10:06:40,857 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,857 - INFO - task UUID: 3fb92ecd-bcbc-43dd-9f29-aa56ea646b75...
+2024-12-04 10:06:40,858 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,859 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,859 - INFO - number of supporting files: 2
+2024-12-04 10:06:40,859 - INFO - supporting data file UUID: cc2b3628-dc13-4a95-8765-37211a995068.
+2024-12-04 10:06:40,859 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz.
+2024-12-04 10:06:40,859 - INFO - assuming fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz is an FCIDUMP file.
+2024-12-04 10:06:40,869 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,869 - INFO - instance_data_object_uuid cc2b3628-dc13-4a95-8765-37211a995068 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,869 - INFO - supporting data file UUID: 79b642b0-4c36-4be3-813f-815ff5d4b99b.
+2024-12-04 10:06:40,869 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk.
+2024-12-04 10:06:40,869 - INFO - assuming be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:40,869 - INFO - task UUID: afdc2f74-eb52-41ae-b72a-30e5a4c07013...
+2024-12-04 10:06:40,870 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,870 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,871 - INFO - number of supporting files: 2
+2024-12-04 10:06:40,871 - INFO - supporting data file UUID: f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.
+2024-12-04 10:06:40,871 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVQZ.f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.gz.
+2024-12-04 10:06:40,871 - INFO - assuming fcidump.be_cc-pVQZ.f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.gz is an FCIDUMP file.
+2024-12-04 10:06:40,881 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,881 - INFO - instance_data_object_uuid f9afcdc1-ce5c-40dd-ae18-0afc933da5bb is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,881 - INFO - supporting data file UUID: 26c5cd51-33c9-4c10-969e-07daa488861d.
+2024-12-04 10:06:40,881 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVQZ.26c5cd51-33c9-4c10-969e-07daa488861d.chk.
+2024-12-04 10:06:40,881 - INFO - assuming be_cc-pVQZ.26c5cd51-33c9-4c10-969e-07daa488861d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:40,881 - INFO - task UUID: 543e2ed4-a12d-495b-a246-1e4d905ad4a3...
+2024-12-04 10:06:40,882 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,883 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,883 - INFO - number of supporting files: 2
+2024-12-04 10:06:40,883 - INFO - supporting data file UUID: fdc83bd0-c9bd-47da-abee-99b743b36494.
+2024-12-04 10:06:40,883 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz.
+2024-12-04 10:06:40,883 - INFO - assuming fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz is an FCIDUMP file.
+2024-12-04 10:06:40,893 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,893 - INFO - instance_data_object_uuid fdc83bd0-c9bd-47da-abee-99b743b36494 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,893 - INFO - supporting data file UUID: fedfefb8-56ab-4bf5-8607-fe3950fd5962.
+2024-12-04 10:06:40,893 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk.
+2024-12-04 10:06:40,894 - INFO - assuming be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:40,894 - INFO - parsing ../problem_instances/problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json
+2024-12-04 10:06:40,894 - INFO - problem_instance UUID: 8846a90e-96cb-4bc3-ad06-5388212f728e
+2024-12-04 10:06:40,894 - INFO - problem_instance short name: h_c_n_0
+2024-12-04 10:06:40,894 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,894 - INFO - task UUID: 94db0c2c-89f6-4c3d-b886-a3a6a2bdad1d...
+2024-12-04 10:06:40,895 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,895 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,895 - INFO - number of supporting files: 2
+2024-12-04 10:06:40,895 - INFO - supporting data file UUID: 8ab023ed-7cdf-49e6-87d9-369a13f2ac82.
+2024-12-04 10:06:40,895 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz.
+2024-12-04 10:06:40,895 - INFO - assuming fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz is an FCIDUMP file.
+2024-12-04 10:06:40,906 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,906 - INFO - instance_data_object_uuid 8ab023ed-7cdf-49e6-87d9-369a13f2ac82 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,906 - INFO - supporting data file UUID: 46053168-a236-4e18-a305-965bdce3e019.
+2024-12-04 10:06:40,906 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk.
+2024-12-04 10:06:40,906 - INFO - assuming h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:40,906 - INFO - task UUID: c5ef4702-fc8d-4168-b594-8d5872fdb523...
+2024-12-04 10:06:40,907 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,907 - INFO - number of orbitals:  74
+2024-12-04 10:06:40,907 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:40,908 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:40,908 - INFO - moving on ...
+2024-12-04 10:06:40,908 - INFO - parsing ../problem_instances/problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json
+2024-12-04 10:06:40,908 - INFO - problem_instance UUID: 2140edd4-8eb3-4270-b753-278334998e3d
+2024-12-04 10:06:40,908 - INFO - problem_instance short name: CrO_0
+2024-12-04 10:06:40,908 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,908 - INFO - task UUID: e0101b06-dfd6-4caa-8580-a9815b225204...
+2024-12-04 10:06:40,909 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,909 - INFO - number of orbitals:  76
+2024-12-04 10:06:40,909 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:40,909 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:40,909 - INFO - moving on ...
+2024-12-04 10:06:40,909 - INFO - parsing ../problem_instances/problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json
+2024-12-04 10:06:40,909 - INFO - problem_instance UUID: 892e3341-7186-44c6-9a1a-20f270ddc8b8
+2024-12-04 10:06:40,909 - INFO - problem_instance short name: h_f_0
+2024-12-04 10:06:40,909 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,909 - INFO - task UUID: b59bd259-4941-4cec-bca5-e2795c35d8e0...
+2024-12-04 10:06:40,910 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,911 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,911 - INFO - number of supporting files: 2
+2024-12-04 10:06:40,911 - INFO - supporting data file UUID: b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.
+2024-12-04 10:06:40,911 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz.
+2024-12-04 10:06:40,911 - INFO - assuming fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz is an FCIDUMP file.
+2024-12-04 10:06:40,921 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,922 - INFO - instance_data_object_uuid b93a2eeb-79c3-4f98-8919-f5e0aaedcea7 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,922 - INFO - supporting data file UUID: 3bb657ac-2131-4ee7-9859-9e4ff876245a.
+2024-12-04 10:06:40,922 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk.
+2024-12-04 10:06:40,922 - INFO - assuming h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:40,922 - INFO - task UUID: 9e3c577f-a25d-42f5-a809-61dfb63a52de...
+2024-12-04 10:06:40,923 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,923 - INFO - number of orbitals:  85
+2024-12-04 10:06:40,923 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:40,923 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:40,923 - INFO - moving on ...
+2024-12-04 10:06:40,923 - INFO - task UUID: daa86ad6-bda9-4d47-a50d-4ec34801bd82...
+2024-12-04 10:06:40,924 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,925 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,925 - INFO - number of supporting files: 2
+2024-12-04 10:06:40,925 - INFO - supporting data file UUID: 819ffa8e-51ee-4e78-aa07-17686d7a9488.
+2024-12-04 10:06:40,925 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.gz.
+2024-12-04 10:06:40,925 - INFO - assuming fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.gz is an FCIDUMP file.
+2024-12-04 10:06:40,935 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,936 - INFO - instance_data_object_uuid 819ffa8e-51ee-4e78-aa07-17686d7a9488 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,936 - INFO - supporting data file UUID: 7369a736-b751-4ace-a057-7f6a07194ffa.
+2024-12-04 10:06:40,936 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVTZ.7369a736-b751-4ace-a057-7f6a07194ffa.chk.
+2024-12-04 10:06:40,936 - INFO - assuming h_f_cc-pVTZ.7369a736-b751-4ace-a057-7f6a07194ffa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:40,936 - INFO - parsing ../problem_instances/problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json
+2024-12-04 10:06:40,936 - INFO - problem_instance UUID: 13c7144d-047e-4431-8d02-0b1d14c0526b
+2024-12-04 10:06:40,936 - INFO - problem_instance short name: si_h4_0
+2024-12-04 10:06:40,936 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,936 - INFO - task UUID: 2eaee11d-c1a0-4d2b-b29b-a38e658572f2...
+2024-12-04 10:06:40,937 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,937 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,937 - INFO - number of supporting files: 2
+2024-12-04 10:06:40,937 - INFO - supporting data file UUID: c37edb04-5163-4d5c-a54e-df5887f0d82e.
+2024-12-04 10:06:40,937 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz.
+2024-12-04 10:06:40,938 - INFO - assuming fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz is an FCIDUMP file.
+2024-12-04 10:06:40,948 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,948 - INFO - instance_data_object_uuid c37edb04-5163-4d5c-a54e-df5887f0d82e is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,948 - INFO - supporting data file UUID: de9aba1e-5c4d-4372-8895-d1495c7af8fa.
+2024-12-04 10:06:40,948 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk.
+2024-12-04 10:06:40,948 - INFO - assuming si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:40,948 - INFO - task UUID: 6ca72d49-425b-43f3-96e7-4067bacd0596...
+2024-12-04 10:06:40,949 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,950 - INFO - number of orbitals:  90
+2024-12-04 10:06:40,950 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:40,950 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:40,950 - INFO - moving on ...
+2024-12-04 10:06:40,950 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
+2024-12-04 10:06:40,950 - INFO - problem_instance UUID: a37c86c0-1937-4f05-83ab-08a5fd104b7e
+2024-12-04 10:06:40,950 - INFO - problem_instance short name: planted_solution_0003
+2024-12-04 10:06:40,950 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,950 - INFO - task UUID: 472bbfb1-c081-4df6-b966-32ce1194ab8c...
+2024-12-04 10:06:40,951 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,951 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,951 - INFO - number of supporting files: 1
+2024-12-04 10:06:40,951 - INFO - supporting data file UUID: efddd28a-383d-4929-9335-22e54ba2ffbe.
+2024-12-04 10:06:40,951 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz.
+2024-12-04 10:06:40,951 - INFO - assuming fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz is an FCIDUMP file.
+2024-12-04 10:06:40,962 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,962 - INFO - instance_data_object_uuid efddd28a-383d-4929-9335-22e54ba2ffbe is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,962 - INFO - parsing ../problem_instances/problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json
+2024-12-04 10:06:40,962 - INFO - problem_instance UUID: 0c1dfb55-f021-409a-80b1-79c8c2908095
+2024-12-04 10:06:40,962 - INFO - problem_instance short name: si2_h6_0
+2024-12-04 10:06:40,962 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,962 - INFO - task UUID: 109f95c5-8561-458c-8f41-72be596b87e6...
+2024-12-04 10:06:40,963 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,964 - INFO - number of orbitals:  66
+2024-12-04 10:06:40,964 - INFO - too many orbitals!  we are only considering max_num_orbitals 60.
+2024-12-04 10:06:40,964 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:40,964 - INFO - moving on ...
+2024-12-04 10:06:40,964 - INFO - parsing ../problem_instances/problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json
+2024-12-04 10:06:40,964 - INFO - problem_instance UUID: bc202949-d76c-4962-b937-5c12b298b8b4
+2024-12-04 10:06:40,964 - INFO - problem_instance short name: Mn_0
+2024-12-04 10:06:40,964 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,964 - INFO - task UUID: 289f5dfe-e6d5-48a3-a6ae-25088321d3c6...
+2024-12-04 10:06:40,965 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,965 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,965 - INFO - number of supporting files: 2
+2024-12-04 10:06:40,965 - INFO - supporting data file UUID: a83413fb-96e3-466e-910b-6d4bab7cdf1d.
+2024-12-04 10:06:40,965 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn0_vdz.a83413fb-96e3-466e-910b-6d4bab7cdf1d.gz.
+2024-12-04 10:06:40,965 - INFO - assuming fcidump.Mn0_vdz.a83413fb-96e3-466e-910b-6d4bab7cdf1d.gz is an FCIDUMP file.
+2024-12-04 10:06:40,976 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,976 - INFO - instance_data_object_uuid a83413fb-96e3-466e-910b-6d4bab7cdf1d is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,976 - INFO - supporting data file UUID: da9344cd-a191-40aa-a0bd-726e7200facf.
+2024-12-04 10:06:40,976 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Mn0_vdz.da9344cd-a191-40aa-a0bd-726e7200facf.chk.
+2024-12-04 10:06:40,976 - INFO - assuming Mn0_vdz.da9344cd-a191-40aa-a0bd-726e7200facf.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:40,976 - INFO - task UUID: 24f12fad-130e-44fc-8b07-bc26c5a3d878...
+2024-12-04 10:06:40,977 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,977 - INFO - number of orbitals:  88
+2024-12-04 10:06:40,978 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:40,978 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:40,978 - INFO - moving on ...
+2024-12-04 10:06:40,978 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
+2024-12-04 10:06:40,978 - INFO - problem_instance UUID: 3aaf0bb4-b412-4746-922a-c380b4024d00
+2024-12-04 10:06:40,978 - INFO - problem_instance short name: planted_solution_0007
+2024-12-04 10:06:40,978 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,978 - INFO - task UUID: d3c058ec-9b13-4a9a-aba0-d3f19091c47b...
+2024-12-04 10:06:40,979 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,979 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,979 - INFO - number of supporting files: 1
+2024-12-04 10:06:40,979 - INFO - supporting data file UUID: c594d63e-29c7-462a-b385-f70c6d7d8350.
+2024-12-04 10:06:40,979 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz.
+2024-12-04 10:06:40,979 - INFO - assuming fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz is an FCIDUMP file.
+2024-12-04 10:06:40,989 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:40,990 - INFO - instance_data_object_uuid c594d63e-29c7-462a-b385-f70c6d7d8350 is already in the feature database.  Skipping it!
+2024-12-04 10:06:40,990 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
+2024-12-04 10:06:40,990 - INFO - problem_instance UUID: 00043d56-ed63-4266-907c-99c95c51b9db
+2024-12-04 10:06:40,990 - INFO - problem_instance short name: planted_solution_0002
+2024-12-04 10:06:40,990 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,990 - INFO - task UUID: 0deae366-42de-4081-914d-db85c6b47168...
+2024-12-04 10:06:40,991 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,991 - INFO - number of orbitals:  69
+2024-12-04 10:06:40,991 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:40,991 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:40,991 - INFO - moving on ...
+2024-12-04 10:06:40,992 - INFO - parsing ../problem_instances/problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json
+2024-12-04 10:06:40,992 - INFO - problem_instance UUID: f90280cc-c860-4ff1-a9ec-4841cec989f7
+2024-12-04 10:06:40,992 - INFO - problem_instance short name: c_s_0
+2024-12-04 10:06:40,992 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:40,992 - INFO - task UUID: 886855d3-f1a7-4004-a736-417360e81d0a...
+2024-12-04 10:06:40,993 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:40,993 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:40,993 - INFO - number of supporting files: 2
+2024-12-04 10:06:40,993 - INFO - supporting data file UUID: 1c5f7390-3d26-4730-addd-b0fbd7591169.
+2024-12-04 10:06:40,993 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz.
+2024-12-04 10:06:40,993 - INFO - assuming fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz is an FCIDUMP file.
+2024-12-04 10:06:41,003 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,004 - INFO - instance_data_object_uuid 1c5f7390-3d26-4730-addd-b0fbd7591169 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,004 - INFO - supporting data file UUID: 402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.
+2024-12-04 10:06:41,004 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk.
+2024-12-04 10:06:41,004 - INFO - assuming c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,004 - INFO - task UUID: 57830810-1133-4c19-9a19-30183dd86a9f...
+2024-12-04 10:06:41,005 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,005 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,005 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,005 - INFO - supporting data file UUID: f895f408-4aa7-47e2-a903-c26b963b399e.
+2024-12-04 10:06:41,005 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVTZ.f895f408-4aa7-47e2-a903-c26b963b399e.gz.
+2024-12-04 10:06:41,006 - INFO - assuming fcidump.c_s_cc-pVTZ.f895f408-4aa7-47e2-a903-c26b963b399e.gz is an FCIDUMP file.
+2024-12-04 10:06:41,016 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,016 - INFO - instance_data_object_uuid f895f408-4aa7-47e2-a903-c26b963b399e is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,016 - INFO - supporting data file UUID: 3e7f8c2d-ae2e-446c-99ff-3366d03c24d5.
+2024-12-04 10:06:41,016 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_s_cc-pVTZ.3e7f8c2d-ae2e-446c-99ff-3366d03c24d5.chk.
+2024-12-04 10:06:41,016 - INFO - assuming c_s_cc-pVTZ.3e7f8c2d-ae2e-446c-99ff-3366d03c24d5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,016 - INFO - parsing ../problem_instances/problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json
+2024-12-04 10:06:41,017 - INFO - problem_instance UUID: 2e61ba35-b6b0-42b5-b3e8-d25bd83145ba
+2024-12-04 10:06:41,017 - INFO - problem_instance short name: p2_0
+2024-12-04 10:06:41,017 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,017 - INFO - task UUID: 084acde0-d1c7-4721-aa45-acb4832e0998...
+2024-12-04 10:06:41,018 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,018 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,018 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,018 - INFO - supporting data file UUID: 7702bafa-2620-4d12-8ec6-e8c6246d385a.
+2024-12-04 10:06:41,018 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz.
+2024-12-04 10:06:41,018 - INFO - assuming fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz is an FCIDUMP file.
+2024-12-04 10:06:41,028 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,029 - INFO - instance_data_object_uuid 7702bafa-2620-4d12-8ec6-e8c6246d385a is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,029 - INFO - supporting data file UUID: f08ade09-d3e1-469c-8d7f-3a6b8734e06e.
+2024-12-04 10:06:41,029 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk.
+2024-12-04 10:06:41,029 - INFO - assuming p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,029 - INFO - task UUID: e61df0de-0a97-4204-9fb9-3995c30d7999...
+2024-12-04 10:06:41,030 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,030 - INFO - number of orbitals:  118
+2024-12-04 10:06:41,031 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,031 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,031 - INFO - moving on ...
+2024-12-04 10:06:41,031 - INFO - task UUID: 23a06c81-be81-4f88-98ab-9e7030c909ef...
+2024-12-04 10:06:41,032 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,032 - INFO - number of orbitals:  68
+2024-12-04 10:06:41,032 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,032 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,032 - INFO - moving on ...
+2024-12-04 10:06:41,032 - INFO - parsing ../problem_instances/problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json
+2024-12-04 10:06:41,032 - INFO - problem_instance UUID: 68f1a091-8652-4095-ba31-56f0e02e27d3
+2024-12-04 10:06:41,032 - INFO - problem_instance short name: si_o_0
+2024-12-04 10:06:41,032 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,032 - INFO - task UUID: 88a6b9fd-e159-4059-9ee5-ba718fd624dc...
+2024-12-04 10:06:41,033 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,033 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,033 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,033 - INFO - supporting data file UUID: ab244b36-ab52-4cce-b50a-2b04d8c548e7.
+2024-12-04 10:06:41,034 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz.
+2024-12-04 10:06:41,034 - INFO - assuming fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz is an FCIDUMP file.
+2024-12-04 10:06:41,044 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,044 - INFO - instance_data_object_uuid ab244b36-ab52-4cce-b50a-2b04d8c548e7 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,044 - INFO - supporting data file UUID: c2098b79-b369-4b4b-be59-d4e3953debbd.
+2024-12-04 10:06:41,044 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk.
+2024-12-04 10:06:41,045 - INFO - assuming si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,045 - INFO - task UUID: cca08104-f5f6-407f-9c62-faadc8f29bec...
+2024-12-04 10:06:41,046 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,046 - INFO - number of orbitals:  114
+2024-12-04 10:06:41,046 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,046 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,046 - INFO - moving on ...
+2024-12-04 10:06:41,046 - INFO - task UUID: 8aa559b0-3aae-4850-a2d7-14e037ce26c0...
+2024-12-04 10:06:41,047 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,047 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,047 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,047 - INFO - supporting data file UUID: 1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7.
+2024-12-04 10:06:41,047 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVTZ.1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7.gz.
+2024-12-04 10:06:41,047 - INFO - assuming fcidump.si_o_cc-pVTZ.1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7.gz is an FCIDUMP file.
+2024-12-04 10:06:41,058 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,058 - INFO - instance_data_object_uuid 1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,058 - INFO - supporting data file UUID: b37630a8-c0e0-4a2f-950f-b132623cf31c.
+2024-12-04 10:06:41,058 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_o_cc-pVTZ.b37630a8-c0e0-4a2f-950f-b132623cf31c.chk.
+2024-12-04 10:06:41,058 - INFO - assuming si_o_cc-pVTZ.b37630a8-c0e0-4a2f-950f-b132623cf31c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,058 - INFO - parsing ../problem_instances/problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json
+2024-12-04 10:06:41,058 - INFO - problem_instance UUID: 02a8c4e9-9d15-4742-b4cc-7f47f69da0e5
+2024-12-04 10:06:41,058 - INFO - problem_instance short name: Cr_1
+2024-12-04 10:06:41,058 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,058 - INFO - task UUID: b24b71b9-971a-4aca-9fc0-7198d16ca9ed...
+2024-12-04 10:06:41,060 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,060 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,060 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,060 - INFO - supporting data file UUID: 69a1826c-1bee-4855-8f5f-5df29035bfca.
+2024-12-04 10:06:41,060 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr1_vdz.69a1826c-1bee-4855-8f5f-5df29035bfca.gz.
+2024-12-04 10:06:41,060 - INFO - assuming fcidump.Cr1_vdz.69a1826c-1bee-4855-8f5f-5df29035bfca.gz is an FCIDUMP file.
+2024-12-04 10:06:41,071 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,071 - INFO - instance_data_object_uuid 69a1826c-1bee-4855-8f5f-5df29035bfca is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,072 - INFO - supporting data file UUID: 4ead3f70-392f-45e8-aa0d-f5e364d389d7.
+2024-12-04 10:06:41,072 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cr1_vdz.4ead3f70-392f-45e8-aa0d-f5e364d389d7.chk.
+2024-12-04 10:06:41,072 - INFO - assuming Cr1_vdz.4ead3f70-392f-45e8-aa0d-f5e364d389d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,072 - INFO - task UUID: e604a906-55fa-4b3f-bf17-c24a30312b84...
+2024-12-04 10:06:41,073 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,073 - INFO - number of orbitals:  135
+2024-12-04 10:06:41,073 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,073 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,073 - INFO - moving on ...
+2024-12-04 10:06:41,073 - INFO - task UUID: f4b120e9-acd0-4c7c-89e2-cc082f52f5cf...
+2024-12-04 10:06:41,074 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,074 - INFO - number of orbitals:  88
+2024-12-04 10:06:41,074 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,074 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,074 - INFO - moving on ...
+2024-12-04 10:06:41,074 - INFO - parsing ../problem_instances/problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json
+2024-12-04 10:06:41,075 - INFO - problem_instance UUID: a14a1e28-71c5-4e23-bf6e-dd9662a6df58
+2024-12-04 10:06:41,075 - INFO - problem_instance short name: V_0
+2024-12-04 10:06:41,075 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,075 - INFO - task UUID: 0f0c8766-4bf5-4c1e-991a-9dafe9bc8f27...
+2024-12-04 10:06:41,076 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,076 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,076 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,076 - INFO - supporting data file UUID: 950e31e2-142f-480b-b0d1-174381bdb64a.
+2024-12-04 10:06:41,076 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V0_vdz.950e31e2-142f-480b-b0d1-174381bdb64a.gz.
+2024-12-04 10:06:41,076 - INFO - assuming fcidump.V0_vdz.950e31e2-142f-480b-b0d1-174381bdb64a.gz is an FCIDUMP file.
+2024-12-04 10:06:41,086 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,087 - INFO - instance_data_object_uuid 950e31e2-142f-480b-b0d1-174381bdb64a is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,087 - INFO - supporting data file UUID: 5b236de2-1bb4-442b-8519-0af6e44d857d.
+2024-12-04 10:06:41,087 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/V0_vdz.5b236de2-1bb4-442b-8519-0af6e44d857d.chk.
+2024-12-04 10:06:41,087 - INFO - assuming V0_vdz.5b236de2-1bb4-442b-8519-0af6e44d857d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,087 - INFO - task UUID: 338f4b6e-775c-413b-a508-9132659ebbc3...
+2024-12-04 10:06:41,088 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,088 - INFO - number of orbitals:  88
+2024-12-04 10:06:41,088 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,088 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,088 - INFO - moving on ...
+2024-12-04 10:06:41,088 - INFO - parsing ../problem_instances/problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json
+2024-12-04 10:06:41,088 - INFO - problem_instance UUID: 33c9a058-7a67-454c-856c-2519ba55b44d
+2024-12-04 10:06:41,088 - INFO - problem_instance short name: Fe_1
+2024-12-04 10:06:41,088 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,088 - INFO - task UUID: a7e26b10-bd6b-457c-978e-9050f6529007...
+2024-12-04 10:06:41,089 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,090 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,090 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,090 - INFO - supporting data file UUID: b57e3b82-2511-4c00-a850-f6aeba98b0b2.
+2024-12-04 10:06:41,090 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe1_vdz.b57e3b82-2511-4c00-a850-f6aeba98b0b2.gz.
+2024-12-04 10:06:41,090 - INFO - assuming fcidump.Fe1_vdz.b57e3b82-2511-4c00-a850-f6aeba98b0b2.gz is an FCIDUMP file.
+2024-12-04 10:06:41,100 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,100 - INFO - instance_data_object_uuid b57e3b82-2511-4c00-a850-f6aeba98b0b2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,100 - INFO - supporting data file UUID: eaab709a-c628-4295-85d0-412071d1d7cc.
+2024-12-04 10:06:41,100 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Fe1_vdz.eaab709a-c628-4295-85d0-412071d1d7cc.chk.
+2024-12-04 10:06:41,100 - INFO - assuming Fe1_vdz.eaab709a-c628-4295-85d0-412071d1d7cc.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,100 - INFO - task UUID: 6ab8d16c-b8f3-4780-b278-dad81646ca8c...
+2024-12-04 10:06:41,102 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,102 - INFO - number of orbitals:  88
+2024-12-04 10:06:41,102 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,102 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,102 - INFO - moving on ...
+2024-12-04 10:06:41,102 - INFO - parsing ../problem_instances/problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json
+2024-12-04 10:06:41,102 - INFO - problem_instance UUID: 127cfea5-8a7d-45a0-9012-949816a0b8d9
+2024-12-04 10:06:41,102 - INFO - problem_instance short name: n_h3_0
+2024-12-04 10:06:41,102 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,102 - INFO - task UUID: 77c3a92c-066c-4043-a4a1-5e8324014d0b...
+2024-12-04 10:06:41,103 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,104 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,104 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,104 - INFO - supporting data file UUID: 9820e181-088a-4b00-8a14-8cafb952ccdd.
+2024-12-04 10:06:41,104 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz.
+2024-12-04 10:06:41,104 - INFO - assuming fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz is an FCIDUMP file.
+2024-12-04 10:06:41,114 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,114 - INFO - instance_data_object_uuid 9820e181-088a-4b00-8a14-8cafb952ccdd is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,115 - INFO - supporting data file UUID: e3cda046-ae0d-47d9-b012-7f1e5f632f71.
+2024-12-04 10:06:41,115 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk.
+2024-12-04 10:06:41,115 - INFO - assuming n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,115 - INFO - task UUID: 1094e868-f84e-403b-9b54-50802b1cdb60...
+2024-12-04 10:06:41,116 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,116 - INFO - number of orbitals:  72
+2024-12-04 10:06:41,116 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,116 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,116 - INFO - moving on ...
+2024-12-04 10:06:41,116 - INFO - parsing ../problem_instances/problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json
+2024-12-04 10:06:41,116 - INFO - problem_instance UUID: 208f2e50-2b56-4e72-815a-cba5cec1264c
+2024-12-04 10:06:41,116 - INFO - problem_instance short name: h2_s_0
+2024-12-04 10:06:41,116 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,116 - INFO - task UUID: f2f09d9f-8328-4d4a-ba91-089f9e56bf0d...
+2024-12-04 10:06:41,117 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,118 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,118 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,118 - INFO - supporting data file UUID: 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.
+2024-12-04 10:06:41,118 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz.
+2024-12-04 10:06:41,118 - INFO - assuming fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz is an FCIDUMP file.
+2024-12-04 10:06:41,128 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,128 - INFO - instance_data_object_uuid 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,128 - INFO - supporting data file UUID: b28fc567-776a-49e9-b537-f885125f2e41.
+2024-12-04 10:06:41,128 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk.
+2024-12-04 10:06:41,129 - INFO - assuming h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,129 - INFO - task UUID: 3d5186f9-82b3-4de0-9bc1-242d7bdb678a...
+2024-12-04 10:06:41,130 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,130 - INFO - number of orbitals:  119
+2024-12-04 10:06:41,130 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,130 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,130 - INFO - moving on ...
+2024-12-04 10:06:41,130 - INFO - task UUID: ec0baf59-05f5-49df-b5e5-8f887d822a10...
+2024-12-04 10:06:41,131 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,131 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,132 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,132 - INFO - supporting data file UUID: 83f0f242-e184-4581-a77a-f019731d8a6f.
+2024-12-04 10:06:41,132 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVTZ.83f0f242-e184-4581-a77a-f019731d8a6f.gz.
+2024-12-04 10:06:41,132 - INFO - assuming fcidump.h2_s_cc-pVTZ.83f0f242-e184-4581-a77a-f019731d8a6f.gz is an FCIDUMP file.
+2024-12-04 10:06:41,142 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,142 - INFO - instance_data_object_uuid 83f0f242-e184-4581-a77a-f019731d8a6f is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,142 - INFO - supporting data file UUID: 2081f24a-d7ea-452a-b9bc-9901d06282d6.
+2024-12-04 10:06:41,142 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVTZ.2081f24a-d7ea-452a-b9bc-9901d06282d6.chk.
+2024-12-04 10:06:41,142 - INFO - assuming h2_s_cc-pVTZ.2081f24a-d7ea-452a-b9bc-9901d06282d6.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,142 - INFO - parsing ../problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json
+2024-12-04 10:06:41,142 - INFO - problem_instance UUID: 3f141f05-532b-478d-b38a-2ae07baadc88
+2024-12-04 10:06:41,143 - INFO - problem_instance short name: na_cl_0
+2024-12-04 10:06:41,143 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,143 - INFO - task UUID: da831b60-89ce-4c01-96f9-c9f8a4512aab...
+2024-12-04 10:06:41,144 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,144 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,144 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,144 - INFO - supporting data file UUID: cd31956d-bef5-4112-9959-510170644e72.
+2024-12-04 10:06:41,144 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz.
+2024-12-04 10:06:41,144 - INFO - assuming fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz is an FCIDUMP file.
+2024-12-04 10:06:41,154 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,154 - INFO - instance_data_object_uuid cd31956d-bef5-4112-9959-510170644e72 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,154 - INFO - supporting data file UUID: 54f78447-2f62-48c7-a584-037808c4e08c.
+2024-12-04 10:06:41,154 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk.
+2024-12-04 10:06:41,155 - INFO - assuming na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,155 - INFO - task UUID: a2f9649f-0f47-4a5d-a6a7-b0bebc848797...
+2024-12-04 10:06:41,156 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,156 - INFO - number of orbitals:  118
+2024-12-04 10:06:41,156 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,156 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,156 - INFO - moving on ...
+2024-12-04 10:06:41,156 - INFO - task UUID: 01ec60f7-d38a-4c33-a498-659a388e10ee...
+2024-12-04 10:06:41,157 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,157 - INFO - number of orbitals:  68
+2024-12-04 10:06:41,157 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,157 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,157 - INFO - moving on ...
+2024-12-04 10:06:41,157 - INFO - parsing ../problem_instances/problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json
+2024-12-04 10:06:41,157 - INFO - problem_instance UUID: 9b8083ab-ea59-47db-894c-95a0d2ba3cb6
+2024-12-04 10:06:41,157 - INFO - problem_instance short name: h2_o_0
+2024-12-04 10:06:41,157 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,158 - INFO - task UUID: 80d75334-b878-41ec-99a8-b21277f3df60...
+2024-12-04 10:06:41,159 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,159 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,159 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,159 - INFO - supporting data file UUID: 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.
+2024-12-04 10:06:41,159 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz.
+2024-12-04 10:06:41,159 - INFO - assuming fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz is an FCIDUMP file.
+2024-12-04 10:06:41,169 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,170 - INFO - instance_data_object_uuid 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,170 - INFO - supporting data file UUID: 3a9877c5-bdd8-42e6-82de-5017afd0758b.
+2024-12-04 10:06:41,170 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk.
+2024-12-04 10:06:41,170 - INFO - assuming h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,170 - INFO - task UUID: 5e576716-0df8-4712-8f03-ea1ac3808e35...
+2024-12-04 10:06:41,171 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,171 - INFO - number of orbitals:  115
+2024-12-04 10:06:41,171 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,171 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,171 - INFO - moving on ...
+2024-12-04 10:06:41,171 - INFO - task UUID: 4e395cc5-b5d2-4b82-95a2-1276262386c8...
+2024-12-04 10:06:41,172 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,173 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,173 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,173 - INFO - supporting data file UUID: dd869557-00f9-421f-ab39-faa9d8e05df2.
+2024-12-04 10:06:41,173 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVTZ.dd869557-00f9-421f-ab39-faa9d8e05df2.gz.
+2024-12-04 10:06:41,173 - INFO - assuming fcidump.h2_o_cc-pVTZ.dd869557-00f9-421f-ab39-faa9d8e05df2.gz is an FCIDUMP file.
+2024-12-04 10:06:41,183 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,184 - INFO - instance_data_object_uuid dd869557-00f9-421f-ab39-faa9d8e05df2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,184 - INFO - supporting data file UUID: 8d8f097e-dd3e-48ed-8cb8-204760a8cfa4.
+2024-12-04 10:06:41,184 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVTZ.8d8f097e-dd3e-48ed-8cb8-204760a8cfa4.chk.
+2024-12-04 10:06:41,184 - INFO - assuming h2_o_cc-pVTZ.8d8f097e-dd3e-48ed-8cb8-204760a8cfa4.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,184 - INFO - parsing ../problem_instances/problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
+2024-12-04 10:06:41,184 - INFO - problem_instance UUID: 664ec8e4-09d5-41cc-6266-ddb26219366f
+2024-12-04 10:06:41,184 - INFO - problem_instance short name: mo_n2
+2024-12-04 10:06:41,184 - INFO - contains 4 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,184 - INFO - task UUID: 00ba4917-d66a-4335-819f-43390dfc9929...
+2024-12-04 10:06:41,184 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:41,184 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:41,184 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:41,186 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,186 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,186 - INFO - number of supporting files: 1
+2024-12-04 10:06:41,187 - INFO - supporting data file UUID: 23aa47ca-9afe-4086-bd97-75de310e033e.
+2024-12-04 10:06:41,187 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz.
+2024-12-04 10:06:41,187 - INFO - assuming fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz is an FCIDUMP file.
+2024-12-04 10:06:41,198 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,198 - INFO - instance_data_object_uuid 23aa47ca-9afe-4086-bd97-75de310e033e is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,198 - INFO - task UUID: b9cc699a-80f8-4280-9731-23dee4d5a6a5...
+2024-12-04 10:06:41,198 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:41,198 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:41,198 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:41,199 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,200 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,200 - INFO - number of supporting files: 1
+2024-12-04 10:06:41,200 - INFO - supporting data file UUID: e10bd99a-435c-41cd-84f1-41bd67890fc7.
+2024-12-04 10:06:41,200 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.gz.
+2024-12-04 10:06:41,200 - INFO - assuming fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.gz is an FCIDUMP file.
+2024-12-04 10:06:41,211 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,211 - INFO - instance_data_object_uuid e10bd99a-435c-41cd-84f1-41bd67890fc7 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,211 - INFO - task UUID: dfd78a05-437d-4667-88d7-7e2a3384b816...
+2024-12-04 10:06:41,211 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:41,211 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:41,211 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:41,213 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,213 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,213 - INFO - number of supporting files: 1
+2024-12-04 10:06:41,213 - INFO - supporting data file UUID: b71baf3c-d5f0-4f8d-aead-648ba69a058e.
+2024-12-04 10:06:41,213 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.gz.
+2024-12-04 10:06:41,213 - INFO - assuming fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.gz is an FCIDUMP file.
+2024-12-04 10:06:41,224 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,224 - INFO - instance_data_object_uuid b71baf3c-d5f0-4f8d-aead-648ba69a058e is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,224 - INFO - task UUID: 35c1aee4-4ef3-4e18-bc2a-377cf45e8fa1...
+2024-12-04 10:06:41,224 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:41,224 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:41,224 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:41,226 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,226 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,226 - INFO - number of supporting files: 1
+2024-12-04 10:06:41,226 - INFO - supporting data file UUID: 77c12db8-c32e-4f88-8552-9762a0fff763.
+2024-12-04 10:06:41,226 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz.
+2024-12-04 10:06:41,226 - INFO - assuming fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz is an FCIDUMP file.
+2024-12-04 10:06:41,237 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,238 - INFO - instance_data_object_uuid 77c12db8-c32e-4f88-8552-9762a0fff763 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,238 - INFO - parsing ../problem_instances/problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json
+2024-12-04 10:06:41,238 - INFO - problem_instance UUID: 55d0ed82-0560-4448-8459-c2ba00654d9d
+2024-12-04 10:06:41,238 - INFO - problem_instance short name: FeO_0
+2024-12-04 10:06:41,238 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,238 - INFO - task UUID: b8344eb5-f574-4198-b917-8312240ba288...
+2024-12-04 10:06:41,239 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,239 - INFO - number of orbitals:  76
+2024-12-04 10:06:41,239 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,239 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,239 - INFO - moving on ...
+2024-12-04 10:06:41,239 - INFO - parsing ../problem_instances/problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json
+2024-12-04 10:06:41,240 - INFO - problem_instance UUID: 3301a356-21a9-472b-8021-f02f4d2c9eec
+2024-12-04 10:06:41,240 - INFO - problem_instance short name: li2_0
+2024-12-04 10:06:41,240 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,240 - INFO - task UUID: e7d3b8bd-ff6c-44f6-8a9e-b9b75396cee0...
+2024-12-04 10:06:41,241 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,241 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,241 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,241 - INFO - supporting data file UUID: 243670ee-2d2e-4d90-abc1-16938a04a80b.
+2024-12-04 10:06:41,241 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz.
+2024-12-04 10:06:41,241 - INFO - assuming fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz is an FCIDUMP file.
+2024-12-04 10:06:41,252 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,252 - INFO - instance_data_object_uuid 243670ee-2d2e-4d90-abc1-16938a04a80b is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,252 - INFO - supporting data file UUID: 948cb44e-e229-4be7-ba48-8ee73e042a6a.
+2024-12-04 10:06:41,252 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk.
+2024-12-04 10:06:41,252 - INFO - assuming li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,253 - INFO - task UUID: aaa24a30-ade6-44a6-b6aa-51bf54c31eef...
+2024-12-04 10:06:41,254 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,254 - INFO - number of orbitals:  110
+2024-12-04 10:06:41,254 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,254 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,254 - INFO - moving on ...
+2024-12-04 10:06:41,255 - INFO - task UUID: 410cd417-988a-4f7f-99ad-93dda7eacdcb...
+2024-12-04 10:06:41,256 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,256 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,256 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,256 - INFO - supporting data file UUID: 26d2547c-96a4-400d-9528-9987ae6699b2.
+2024-12-04 10:06:41,256 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVTZ.26d2547c-96a4-400d-9528-9987ae6699b2.gz.
+2024-12-04 10:06:41,256 - INFO - assuming fcidump.li2_cc-pVTZ.26d2547c-96a4-400d-9528-9987ae6699b2.gz is an FCIDUMP file.
+2024-12-04 10:06:41,267 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,267 - INFO - instance_data_object_uuid 26d2547c-96a4-400d-9528-9987ae6699b2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,267 - INFO - supporting data file UUID: e51ca409-0d43-4958-b89d-b0a3906c91d5.
+2024-12-04 10:06:41,267 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVTZ.e51ca409-0d43-4958-b89d-b0a3906c91d5.chk.
+2024-12-04 10:06:41,267 - INFO - assuming li2_cc-pVTZ.e51ca409-0d43-4958-b89d-b0a3906c91d5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,267 - INFO - parsing ../problem_instances/problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json
+2024-12-04 10:06:41,267 - INFO - problem_instance UUID: f1a6b508-75e8-4afb-9c81-fc61af11b523
+2024-12-04 10:06:41,267 - INFO - problem_instance short name: n2_h4_0
+2024-12-04 10:06:41,267 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,267 - INFO - task UUID: 828c931b-4d5a-486e-ba26-abb293c1ccef...
+2024-12-04 10:06:41,268 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,269 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,269 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,269 - INFO - supporting data file UUID: aba33661-3ce8-4f28-824f-e98244906d94.
+2024-12-04 10:06:41,269 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_h4_cc-pVDZ.aba33661-3ce8-4f28-824f-e98244906d94.gz.
+2024-12-04 10:06:41,269 - INFO - assuming fcidump.n2_h4_cc-pVDZ.aba33661-3ce8-4f28-824f-e98244906d94.gz is an FCIDUMP file.
+2024-12-04 10:06:41,280 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,280 - INFO - instance_data_object_uuid aba33661-3ce8-4f28-824f-e98244906d94 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,280 - INFO - supporting data file UUID: 93193d14-3f99-4495-bcf8-e60f9d863904.
+2024-12-04 10:06:41,280 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_h4_cc-pVDZ.93193d14-3f99-4495-bcf8-e60f9d863904.chk.
+2024-12-04 10:06:41,280 - INFO - assuming n2_h4_cc-pVDZ.93193d14-3f99-4495-bcf8-e60f9d863904.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,280 - INFO - parsing ../problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json
+2024-12-04 10:06:41,280 - INFO - problem_instance UUID: e2212cdf-adef-454a-b218-05041d723c55
+2024-12-04 10:06:41,280 - INFO - problem_instance short name: MnO_0
+2024-12-04 10:06:41,280 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,280 - INFO - task UUID: f0ee8150-86e2-4f9e-ae35-95af38f3c69e...
+2024-12-04 10:06:41,282 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,282 - INFO - number of orbitals:  76
+2024-12-04 10:06:41,282 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,282 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,282 - INFO - moving on ...
+2024-12-04 10:06:41,282 - INFO - parsing ../problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json
+2024-12-04 10:06:41,282 - INFO - problem_instance UUID: 0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57
+2024-12-04 10:06:41,282 - INFO - problem_instance short name: p_h3_0
+2024-12-04 10:06:41,283 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,283 - INFO - task UUID: af399f2b-a4f8-4fec-aca2-7c126ed989a5...
+2024-12-04 10:06:41,284 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,284 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,284 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,284 - INFO - supporting data file UUID: 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.
+2024-12-04 10:06:41,284 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz.
+2024-12-04 10:06:41,284 - INFO - assuming fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz is an FCIDUMP file.
+2024-12-04 10:06:41,295 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,295 - INFO - instance_data_object_uuid 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,295 - INFO - supporting data file UUID: e7dafb07-2975-4414-9924-2f8037778aee.
+2024-12-04 10:06:41,295 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk.
+2024-12-04 10:06:41,295 - INFO - assuming p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,295 - INFO - task UUID: 819ff18a-5aad-46df-83ef-bd209e44936b...
+2024-12-04 10:06:41,296 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,296 - INFO - number of orbitals:  76
+2024-12-04 10:06:41,297 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,297 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,297 - INFO - moving on ...
+2024-12-04 10:06:41,297 - INFO - parsing ../problem_instances/problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json
+2024-12-04 10:06:41,297 - INFO - problem_instance UUID: 11c8be98-d9c9-40ea-8d88-ea8c555028f6
+2024-12-04 10:06:41,297 - INFO - problem_instance short name: Mn_1
+2024-12-04 10:06:41,297 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,297 - INFO - task UUID: 9d82f7d4-165d-4499-8add-361a770d1d44...
+2024-12-04 10:06:41,298 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,298 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,298 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,298 - INFO - supporting data file UUID: 51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.
+2024-12-04 10:06:41,298 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn1_vdz.51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.gz.
+2024-12-04 10:06:41,298 - INFO - assuming fcidump.Mn1_vdz.51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.gz is an FCIDUMP file.
+2024-12-04 10:06:41,308 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,308 - INFO - instance_data_object_uuid 51fac1c9-e29a-4033-b3d3-9cc37f64b4d4 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,308 - INFO - supporting data file UUID: d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.
+2024-12-04 10:06:41,309 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Mn1_vdz.d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.chk.
+2024-12-04 10:06:41,309 - INFO - assuming Mn1_vdz.d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,309 - INFO - task UUID: 29eecba9-3d4d-4672-8b19-475f53b2f1be...
+2024-12-04 10:06:41,310 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,310 - INFO - number of orbitals:  88
+2024-12-04 10:06:41,310 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,310 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,310 - INFO - moving on ...
+2024-12-04 10:06:41,310 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
+2024-12-04 10:06:41,310 - INFO - problem_instance UUID: 7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13
+2024-12-04 10:06:41,310 - INFO - problem_instance short name: planted_solution_0005
+2024-12-04 10:06:41,310 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,310 - INFO - task UUID: a41a284c-7baa-438e-9323-532091c7a78f...
+2024-12-04 10:06:41,311 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,311 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,312 - INFO - number of supporting files: 1
+2024-12-04 10:06:41,312 - INFO - supporting data file UUID: 0ddeaaab-a6ef-436b-8189-290afa6408ea.
+2024-12-04 10:06:41,312 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz.
+2024-12-04 10:06:41,312 - INFO - assuming fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz is an FCIDUMP file.
+2024-12-04 10:06:41,322 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,323 - INFO - instance_data_object_uuid 0ddeaaab-a6ef-436b-8189-290afa6408ea is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,323 - INFO - parsing ../problem_instances/problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json
+2024-12-04 10:06:41,323 - INFO - problem_instance UUID: 1d0b8322-24b3-407a-8246-07444bb020be
+2024-12-04 10:06:41,323 - INFO - problem_instance short name: s_o2_0
+2024-12-04 10:06:41,323 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,323 - INFO - task UUID: c7cd47fa-1bbd-4859-a0c8-3fd5c287c6db...
+2024-12-04 10:06:41,324 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,324 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,324 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,324 - INFO - supporting data file UUID: 42f8e26e-4707-41e4-8b0a-c099a8a4145c.
+2024-12-04 10:06:41,324 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.s_o2_cc-pVDZ.42f8e26e-4707-41e4-8b0a-c099a8a4145c.gz.
+2024-12-04 10:06:41,324 - INFO - assuming fcidump.s_o2_cc-pVDZ.42f8e26e-4707-41e4-8b0a-c099a8a4145c.gz is an FCIDUMP file.
+2024-12-04 10:06:41,335 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,335 - INFO - instance_data_object_uuid 42f8e26e-4707-41e4-8b0a-c099a8a4145c is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,336 - INFO - supporting data file UUID: 8fff4715-cce7-4f70-8fda-582dc3ce714f.
+2024-12-04 10:06:41,336 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/s_o2_cc-pVDZ.8fff4715-cce7-4f70-8fda-582dc3ce714f.chk.
+2024-12-04 10:06:41,336 - INFO - assuming s_o2_cc-pVDZ.8fff4715-cce7-4f70-8fda-582dc3ce714f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,336 - INFO - task UUID: 84243fc5-4284-4393-bb1d-b73bf600eb26...
+2024-12-04 10:06:41,337 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,337 - INFO - number of orbitals:  94
+2024-12-04 10:06:41,337 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,337 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,337 - INFO - moving on ...
+2024-12-04 10:06:41,337 - INFO - parsing ../problem_instances/problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
+2024-12-04 10:06:41,338 - INFO - problem_instance UUID: 90d4e4fc-1216-4846-b45f-198c0530e29b
+2024-12-04 10:06:41,338 - INFO - problem_instance short name: mo2_n2
+2024-12-04 10:06:41,338 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,338 - INFO - task UUID: e3a07092-d1e5-4867-a4d7-d0258f9df6db...
+2024-12-04 10:06:41,338 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:41,338 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:41,338 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:41,339 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,340 - INFO - number of orbitals:  69
+2024-12-04 10:06:41,340 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,340 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,340 - INFO - moving on ...
+2024-12-04 10:06:41,340 - INFO - task UUID: 138733f0-08f5-4077-b848-813c8ec53c79...
+2024-12-04 10:06:41,340 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:41,340 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:41,340 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:41,342 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,342 - INFO - number of orbitals:  70
+2024-12-04 10:06:41,342 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,342 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,342 - INFO - moving on ...
+2024-12-04 10:06:41,342 - INFO - task UUID: 79b74ad4-afa8-458f-87a3-a5ec339056c6...
+2024-12-04 10:06:41,342 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:41,342 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:41,342 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:41,344 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,344 - INFO - number of orbitals:  69
+2024-12-04 10:06:41,344 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,344 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,344 - INFO - moving on ...
+2024-12-04 10:06:41,344 - INFO - parsing ../problem_instances/problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
+2024-12-04 10:06:41,344 - INFO - problem_instance UUID: 7213642b-5f16-48be-d5e5-2bc42ebb8526
+2024-12-04 10:06:41,345 - INFO - problem_instance short name: ru_mono
+2024-12-04 10:06:41,345 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,345 - INFO - task UUID: 5509795a-90ce-45d6-b03d-db956a5da5b2...
+2024-12-04 10:06:41,345 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:41,345 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:41,345 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:41,346 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,346 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,346 - INFO - number of supporting files: 1
+2024-12-04 10:06:41,346 - INFO - supporting data file UUID: cb60079d-5a30-4e3a-89d5-dbe95822df5e.
+2024-12-04 10:06:41,346 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz.
+2024-12-04 10:06:41,347 - INFO - assuming fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz is an FCIDUMP file.
+2024-12-04 10:06:41,357 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,357 - INFO - instance_data_object_uuid cb60079d-5a30-4e3a-89d5-dbe95822df5e is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,357 - INFO - task UUID: bc3520b5-bf25-4a43-892c-8d7e9a690fe2...
+2024-12-04 10:06:41,357 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:41,357 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:41,357 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:41,359 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,359 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,359 - INFO - number of supporting files: 1
+2024-12-04 10:06:41,359 - INFO - supporting data file UUID: 4811297e-a8df-4150-9d4d-376fd0c6e9cd.
+2024-12-04 10:06:41,359 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz.
+2024-12-04 10:06:41,359 - INFO - assuming fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz is an FCIDUMP file.
+2024-12-04 10:06:41,370 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,370 - INFO - instance_data_object_uuid 4811297e-a8df-4150-9d4d-376fd0c6e9cd is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,370 - INFO - task UUID: d937e005-3688-4138-9465-426798087395...
+2024-12-04 10:06:41,370 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:41,370 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:41,370 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:41,371 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,372 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,372 - INFO - number of supporting files: 1
+2024-12-04 10:06:41,372 - INFO - supporting data file UUID: 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.
+2024-12-04 10:06:41,372 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz.
+2024-12-04 10:06:41,372 - INFO - assuming fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz is an FCIDUMP file.
+2024-12-04 10:06:41,383 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,383 - INFO - instance_data_object_uuid 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,383 - INFO - task UUID: ace55695-1ca9-4153-8fd4-55ed6658cf8c...
+2024-12-04 10:06:41,383 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:41,383 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:41,383 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:41,385 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,385 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,385 - INFO - number of supporting files: 1
+2024-12-04 10:06:41,386 - INFO - supporting data file UUID: a2417602-4e97-4395-b3f0-1e29262c8053.
+2024-12-04 10:06:41,386 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz.
+2024-12-04 10:06:41,386 - INFO - assuming fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz is an FCIDUMP file.
+2024-12-04 10:06:41,396 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,397 - INFO - instance_data_object_uuid a2417602-4e97-4395-b3f0-1e29262c8053 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,397 - INFO - task UUID: dab492c3-27fe-4ac3-8c98-de2563caf66c...
+2024-12-04 10:06:41,397 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:41,397 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:41,397 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:41,398 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,399 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,399 - INFO - number of supporting files: 1
+2024-12-04 10:06:41,399 - INFO - supporting data file UUID: 51f7d629-9a0e-4688-8562-59a5f0c0a404.
+2024-12-04 10:06:41,399 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz.
+2024-12-04 10:06:41,399 - INFO - assuming fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz is an FCIDUMP file.
+2024-12-04 10:06:41,409 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,410 - INFO - instance_data_object_uuid 51f7d629-9a0e-4688-8562-59a5f0c0a404 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,410 - INFO - task UUID: a475af8e-cb0b-4533-906d-a6b8eda313e7...
+2024-12-04 10:06:41,410 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:41,410 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:41,410 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:41,411 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,412 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,412 - INFO - number of supporting files: 1
+2024-12-04 10:06:41,412 - INFO - supporting data file UUID: 7be1766a-b3f7-4779-9a69-f4358645831b.
+2024-12-04 10:06:41,412 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz.
+2024-12-04 10:06:41,412 - INFO - assuming fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz is an FCIDUMP file.
+2024-12-04 10:06:41,425 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,425 - INFO - instance_data_object_uuid 7be1766a-b3f7-4779-9a69-f4358645831b is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,425 - INFO - parsing ../problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-04 10:06:41,425 - INFO - problem_instance UUID: c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7
+2024-12-04 10:06:41,425 - INFO - problem_instance short name: Sc_1
+2024-12-04 10:06:41,426 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,426 - INFO - task UUID: ca6f7678-0952-4fe4-83fe-c4455a682132...
+2024-12-04 10:06:41,427 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,427 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,427 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,427 - INFO - supporting data file UUID: 75228927-fac3-4caf-9e09-1fdfe51098a3.
+2024-12-04 10:06:41,427 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc1_vdz.75228927-fac3-4caf-9e09-1fdfe51098a3.gz.
+2024-12-04 10:06:41,427 - INFO - assuming fcidump.Sc1_vdz.75228927-fac3-4caf-9e09-1fdfe51098a3.gz is an FCIDUMP file.
+2024-12-04 10:06:41,438 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,438 - INFO - instance_data_object_uuid 75228927-fac3-4caf-9e09-1fdfe51098a3 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,438 - INFO - supporting data file UUID: 5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.
+2024-12-04 10:06:41,438 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Sc1_vdz.5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.chk.
+2024-12-04 10:06:41,438 - INFO - assuming Sc1_vdz.5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,438 - INFO - task UUID: 10119019-eea2-45c9-a748-e206780c4235...
+2024-12-04 10:06:41,440 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,440 - INFO - number of orbitals:  135
+2024-12-04 10:06:41,440 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,440 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,440 - INFO - moving on ...
+2024-12-04 10:06:41,440 - INFO - task UUID: 78d5e5ba-0b2c-4cfe-92c5-f1c749150015...
+2024-12-04 10:06:41,441 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,441 - INFO - number of orbitals:  88
+2024-12-04 10:06:41,441 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,441 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,441 - INFO - moving on ...
+2024-12-04 10:06:41,441 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
+2024-12-04 10:06:41,441 - INFO - problem_instance UUID: b57eb979-5c09-4974-97b4-5862e109a1ae
+2024-12-04 10:06:41,441 - INFO - problem_instance short name: planted_solution_0008
+2024-12-04 10:06:41,441 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,442 - INFO - task UUID: af56de36-35aa-44b9-8eb7-b9c1e8f7d0f3...
+2024-12-04 10:06:41,442 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,443 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,443 - INFO - number of supporting files: 1
+2024-12-04 10:06:41,443 - INFO - supporting data file UUID: 44060124-8f2d-4a91-80a9-5a29f0f4f716.
+2024-12-04 10:06:41,443 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz.
+2024-12-04 10:06:41,443 - INFO - assuming fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz is an FCIDUMP file.
+2024-12-04 10:06:41,453 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,454 - INFO - instance_data_object_uuid 44060124-8f2d-4a91-80a9-5a29f0f4f716 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,454 - INFO - parsing ../problem_instances/problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json
+2024-12-04 10:06:41,454 - INFO - problem_instance UUID: 9bd9cde6-6daa-441a-984e-ae1c1c051e91
+2024-12-04 10:06:41,454 - INFO - problem_instance short name: n2_0
+2024-12-04 10:06:41,454 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,454 - INFO - task UUID: b9c35349-927d-47d5-8e0c-e054bbf4e4e0...
+2024-12-04 10:06:41,455 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,455 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,456 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,456 - INFO - supporting data file UUID: 60c52c22-d27a-4544-8b9c-6022507611f9.
+2024-12-04 10:06:41,456 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz.
+2024-12-04 10:06:41,456 - INFO - assuming fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz is an FCIDUMP file.
+2024-12-04 10:06:41,466 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,467 - INFO - instance_data_object_uuid 60c52c22-d27a-4544-8b9c-6022507611f9 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,467 - INFO - supporting data file UUID: a107e4ce-0b43-437a-8c59-c2c249d1798d.
+2024-12-04 10:06:41,467 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk.
+2024-12-04 10:06:41,467 - INFO - assuming n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,467 - INFO - task UUID: 9eed79e4-b195-4474-b280-fe9166a7a241...
+2024-12-04 10:06:41,468 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,468 - INFO - number of orbitals:  110
+2024-12-04 10:06:41,468 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,468 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,468 - INFO - moving on ...
+2024-12-04 10:06:41,468 - INFO - task UUID: 666185aa-b65d-4f73-8846-ae9693388d9d...
+2024-12-04 10:06:41,469 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,469 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,470 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,470 - INFO - supporting data file UUID: 48512c28-04a3-4e3b-b6b2-3e4b654c1887.
+2024-12-04 10:06:41,470 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVTZ.48512c28-04a3-4e3b-b6b2-3e4b654c1887.gz.
+2024-12-04 10:06:41,470 - INFO - assuming fcidump.n2_cc-pVTZ.48512c28-04a3-4e3b-b6b2-3e4b654c1887.gz is an FCIDUMP file.
+2024-12-04 10:06:41,480 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,480 - INFO - instance_data_object_uuid 48512c28-04a3-4e3b-b6b2-3e4b654c1887 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,481 - INFO - supporting data file UUID: 5235f91b-19a0-4122-b54f-99051ccf0480.
+2024-12-04 10:06:41,481 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVTZ.5235f91b-19a0-4122-b54f-99051ccf0480.chk.
+2024-12-04 10:06:41,481 - INFO - assuming n2_cc-pVTZ.5235f91b-19a0-4122-b54f-99051ccf0480.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,481 - INFO - parsing ../problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json
+2024-12-04 10:06:41,481 - INFO - problem_instance UUID: 19cada59-64cc-466c-8809-782a4f574dcc
+2024-12-04 10:06:41,481 - INFO - problem_instance short name: be_0
+2024-12-04 10:06:41,481 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,481 - INFO - task UUID: 3fb92ecd-bcbc-43dd-9f29-aa56ea646b75...
+2024-12-04 10:06:41,482 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,482 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,482 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,482 - INFO - supporting data file UUID: cc2b3628-dc13-4a95-8765-37211a995068.
+2024-12-04 10:06:41,482 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz.
+2024-12-04 10:06:41,483 - INFO - assuming fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz is an FCIDUMP file.
+2024-12-04 10:06:41,493 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,493 - INFO - instance_data_object_uuid cc2b3628-dc13-4a95-8765-37211a995068 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,493 - INFO - supporting data file UUID: 79b642b0-4c36-4be3-813f-815ff5d4b99b.
+2024-12-04 10:06:41,493 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk.
+2024-12-04 10:06:41,493 - INFO - assuming be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,493 - INFO - task UUID: afdc2f74-eb52-41ae-b72a-30e5a4c07013...
+2024-12-04 10:06:41,495 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,495 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,495 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,495 - INFO - supporting data file UUID: f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.
+2024-12-04 10:06:41,495 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVQZ.f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.gz.
+2024-12-04 10:06:41,495 - INFO - assuming fcidump.be_cc-pVQZ.f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.gz is an FCIDUMP file.
+2024-12-04 10:06:41,505 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,505 - INFO - instance_data_object_uuid f9afcdc1-ce5c-40dd-ae18-0afc933da5bb is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,505 - INFO - supporting data file UUID: 26c5cd51-33c9-4c10-969e-07daa488861d.
+2024-12-04 10:06:41,506 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVQZ.26c5cd51-33c9-4c10-969e-07daa488861d.chk.
+2024-12-04 10:06:41,506 - INFO - assuming be_cc-pVQZ.26c5cd51-33c9-4c10-969e-07daa488861d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,506 - INFO - task UUID: 543e2ed4-a12d-495b-a246-1e4d905ad4a3...
+2024-12-04 10:06:41,507 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,507 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,507 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,507 - INFO - supporting data file UUID: fdc83bd0-c9bd-47da-abee-99b743b36494.
+2024-12-04 10:06:41,507 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz.
+2024-12-04 10:06:41,507 - INFO - assuming fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz is an FCIDUMP file.
+2024-12-04 10:06:41,518 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,518 - INFO - instance_data_object_uuid fdc83bd0-c9bd-47da-abee-99b743b36494 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,518 - INFO - supporting data file UUID: fedfefb8-56ab-4bf5-8607-fe3950fd5962.
+2024-12-04 10:06:41,518 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk.
+2024-12-04 10:06:41,518 - INFO - assuming be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,518 - INFO - parsing ../problem_instances/problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json
+2024-12-04 10:06:41,519 - INFO - problem_instance UUID: 0b91f99e-8de5-415d-a78e-f80e45d621ca
+2024-12-04 10:06:41,519 - INFO - problem_instance short name: TiO_0
+2024-12-04 10:06:41,519 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,519 - INFO - task UUID: 84aa9e2d-18e6-4689-9274-28e89ef44080...
+2024-12-04 10:06:41,520 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,520 - INFO - number of orbitals:  76
+2024-12-04 10:06:41,520 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,520 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,520 - INFO - moving on ...
+2024-12-04 10:06:41,520 - INFO - parsing ../problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json
+2024-12-04 10:06:41,520 - INFO - problem_instance UUID: edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76
+2024-12-04 10:06:41,520 - INFO - problem_instance short name: na2_0
+2024-12-04 10:06:41,520 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,520 - INFO - task UUID: 4fb7e994-8e7a-4acd-86d4-bb52db824cfc...
+2024-12-04 10:06:41,522 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,522 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,522 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,522 - INFO - supporting data file UUID: 4ceb8edc-937e-4cb6-9e42-51b6760b2557.
+2024-12-04 10:06:41,522 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz.
+2024-12-04 10:06:41,522 - INFO - assuming fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz is an FCIDUMP file.
+2024-12-04 10:06:41,533 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,533 - INFO - instance_data_object_uuid 4ceb8edc-937e-4cb6-9e42-51b6760b2557 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,533 - INFO - supporting data file UUID: 2014a3d7-1779-4d85-810f-ab908557987f.
+2024-12-04 10:06:41,533 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk.
+2024-12-04 10:06:41,533 - INFO - assuming na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,533 - INFO - task UUID: f96de7fe-5c88-4083-8c48-72bc094cccfd...
+2024-12-04 10:06:41,534 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,535 - INFO - number of orbitals:  118
+2024-12-04 10:06:41,535 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,535 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,535 - INFO - moving on ...
+2024-12-04 10:06:41,535 - INFO - task UUID: 620e9ff4-07bf-4767-9237-d39aa659b8e5...
+2024-12-04 10:06:41,536 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,536 - INFO - number of orbitals:  68
+2024-12-04 10:06:41,536 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,536 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,536 - INFO - moving on ...
+2024-12-04 10:06:41,536 - INFO - parsing ../problem_instances/problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json
+2024-12-04 10:06:41,536 - INFO - problem_instance UUID: c1e4c7dd-2dc4-4dd0-889d-fb34f602965a
+2024-12-04 10:06:41,536 - INFO - problem_instance short name: Ti_0
+2024-12-04 10:06:41,536 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,536 - INFO - task UUID: ab61c91a-68ea-401f-a3ad-392e83ee802e...
+2024-12-04 10:06:41,537 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,538 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,538 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,538 - INFO - supporting data file UUID: cdae3a0c-d613-4375-ab65-7088244b54ef.
+2024-12-04 10:06:41,538 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti0_vdz.cdae3a0c-d613-4375-ab65-7088244b54ef.gz.
+2024-12-04 10:06:41,538 - INFO - assuming fcidump.Ti0_vdz.cdae3a0c-d613-4375-ab65-7088244b54ef.gz is an FCIDUMP file.
+2024-12-04 10:06:41,548 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,548 - INFO - instance_data_object_uuid cdae3a0c-d613-4375-ab65-7088244b54ef is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,549 - INFO - supporting data file UUID: 83c3df6f-5621-477f-8fad-7bddcb60c363.
+2024-12-04 10:06:41,549 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Ti0_vdz.83c3df6f-5621-477f-8fad-7bddcb60c363.chk.
+2024-12-04 10:06:41,549 - INFO - assuming Ti0_vdz.83c3df6f-5621-477f-8fad-7bddcb60c363.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,549 - INFO - task UUID: 0c023ffe-8453-4f5f-b29e-7863589fb191...
+2024-12-04 10:06:41,550 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,550 - INFO - number of orbitals:  88
+2024-12-04 10:06:41,550 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,550 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,550 - INFO - moving on ...
+2024-12-04 10:06:41,550 - INFO - parsing ../problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json
+2024-12-04 10:06:41,550 - INFO - problem_instance UUID: b1c5ac4e-9b94-4e89-9557-da2026933172
+2024-12-04 10:06:41,550 - INFO - problem_instance short name: c2_h6_0
+2024-12-04 10:06:41,550 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,550 - INFO - task UUID: 15a25e30-cba9-4f63-80a6-ef95a8c79d41...
+2024-12-04 10:06:41,552 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,552 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,552 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,552 - INFO - supporting data file UUID: da21513f-c490-45e2-8ce9-1c7a511ca925.
+2024-12-04 10:06:41,552 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h6_cc-pVDZ.da21513f-c490-45e2-8ce9-1c7a511ca925.gz.
+2024-12-04 10:06:41,552 - INFO - assuming fcidump.c2_h6_cc-pVDZ.da21513f-c490-45e2-8ce9-1c7a511ca925.gz is an FCIDUMP file.
+2024-12-04 10:06:41,562 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,563 - INFO - instance_data_object_uuid da21513f-c490-45e2-8ce9-1c7a511ca925 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,563 - INFO - supporting data file UUID: 3f2b2cd3-e675-403f-bea0-92e5f2a909aa.
+2024-12-04 10:06:41,563 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h6_cc-pVDZ.3f2b2cd3-e675-403f-bea0-92e5f2a909aa.chk.
+2024-12-04 10:06:41,563 - INFO - assuming c2_h6_cc-pVDZ.3f2b2cd3-e675-403f-bea0-92e5f2a909aa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,563 - INFO - parsing ../problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
+2024-12-04 10:06:41,563 - INFO - problem_instance UUID: dc8bdc56-5ebd-4996-6b81-81b1a06d8c76
+2024-12-04 10:06:41,563 - INFO - problem_instance short name: blue_dimer
+2024-12-04 10:06:41,563 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,563 - INFO - task UUID: 9da97ef6-4bad-4c82-8576-9b8e539a7ba8...
+2024-12-04 10:06:41,563 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:41,564 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:41,564 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:41,565 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,565 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,566 - INFO - number of supporting files: 1
+2024-12-04 10:06:41,566 - INFO - supporting data file UUID: 46967cfc-d867-40e8-bef0-9655c46cef29.
+2024-12-04 10:06:41,566 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz.
+2024-12-04 10:06:41,566 - INFO - assuming fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz is an FCIDUMP file.
+2024-12-04 10:06:41,576 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,577 - INFO - instance_data_object_uuid 46967cfc-d867-40e8-bef0-9655c46cef29 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,577 - INFO - task UUID: f20db1b1-86e3-4ddf-96ff-a6d37f331935...
+2024-12-04 10:06:41,577 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:41,577 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:41,577 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:41,578 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,579 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,579 - INFO - number of supporting files: 1
+2024-12-04 10:06:41,579 - INFO - supporting data file UUID: 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.
+2024-12-04 10:06:41,579 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz.
+2024-12-04 10:06:41,579 - INFO - assuming fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz is an FCIDUMP file.
+2024-12-04 10:06:41,590 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,590 - INFO - instance_data_object_uuid 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,590 - INFO - task UUID: 742be33c-0982-4b06-b324-1d86242e28d9...
+2024-12-04 10:06:41,590 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:41,590 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:41,591 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:41,592 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,592 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,593 - INFO - number of supporting files: 1
+2024-12-04 10:06:41,593 - INFO - supporting data file UUID: 7db0f859-073f-46af-9325-016a67229a4b.
+2024-12-04 10:06:41,593 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz.
+2024-12-04 10:06:41,593 - INFO - assuming fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz is an FCIDUMP file.
+2024-12-04 10:06:41,603 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,604 - INFO - instance_data_object_uuid 7db0f859-073f-46af-9325-016a67229a4b is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,604 - INFO - task UUID: 3b49563d-948a-4ecb-84a0-d3c0c2c0d217...
+2024-12-04 10:06:41,604 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:41,604 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:41,604 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:41,605 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,606 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,606 - INFO - number of supporting files: 1
+2024-12-04 10:06:41,606 - INFO - supporting data file UUID: 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.
+2024-12-04 10:06:41,606 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz.
+2024-12-04 10:06:41,606 - INFO - assuming fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz is an FCIDUMP file.
+2024-12-04 10:06:41,616 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,616 - INFO - instance_data_object_uuid 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,616 - INFO - task UUID: 950da653-13ce-4cd7-95d8-5045ab03d4bc...
+2024-12-04 10:06:41,616 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:41,617 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:41,617 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:41,618 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,618 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,618 - INFO - number of supporting files: 1
+2024-12-04 10:06:41,618 - INFO - supporting data file UUID: a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.
+2024-12-04 10:06:41,619 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz.
+2024-12-04 10:06:41,619 - INFO - assuming fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz is an FCIDUMP file.
+2024-12-04 10:06:41,629 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,629 - INFO - instance_data_object_uuid a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,629 - INFO - task UUID: 13821f5c-78a6-485c-9006-a17a234cde9f...
+2024-12-04 10:06:41,629 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:41,629 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:41,629 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:41,631 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,631 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,631 - INFO - number of supporting files: 1
+2024-12-04 10:06:41,631 - INFO - supporting data file UUID: d9707874-28d5-48b6-824e-a2e6c8753437.
+2024-12-04 10:06:41,631 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz.
+2024-12-04 10:06:41,631 - INFO - assuming fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz is an FCIDUMP file.
+2024-12-04 10:06:41,642 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,642 - INFO - instance_data_object_uuid d9707874-28d5-48b6-824e-a2e6c8753437 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,642 - INFO - task UUID: 765594e5-44ac-41a2-89a7-f2ac03536379...
+2024-12-04 10:06:41,642 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:41,643 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:41,643 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:41,644 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,644 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,644 - INFO - number of supporting files: 1
+2024-12-04 10:06:41,645 - INFO - supporting data file UUID: 727ab190-e399-4bb6-a9b3-20ae57789bac.
+2024-12-04 10:06:41,645 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz.
+2024-12-04 10:06:41,645 - INFO - assuming fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz is an FCIDUMP file.
+2024-12-04 10:06:41,657 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,657 - INFO - instance_data_object_uuid 727ab190-e399-4bb6-a9b3-20ae57789bac is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,657 - INFO - task UUID: 858b9683-fc6c-4ebe-8c33-27f0d848f24f...
+2024-12-04 10:06:41,657 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:41,657 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:41,658 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:41,659 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,660 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,660 - INFO - number of supporting files: 1
+2024-12-04 10:06:41,660 - INFO - supporting data file UUID: e986eb83-6b9d-439e-85ca-a9b931eef4a2.
+2024-12-04 10:06:41,661 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz.
+2024-12-04 10:06:41,661 - INFO - assuming fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz is an FCIDUMP file.
+2024-12-04 10:06:41,671 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,672 - INFO - instance_data_object_uuid e986eb83-6b9d-439e-85ca-a9b931eef4a2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,672 - INFO - task UUID: 1a013e9f-7eab-4a1b-b486-1d9e2d99e754...
+2024-12-04 10:06:41,672 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:41,672 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:41,672 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:41,673 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,674 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,674 - INFO - number of supporting files: 1
+2024-12-04 10:06:41,674 - INFO - supporting data file UUID: 6bf3207c-664b-4ed3-8e74-82b42e277234.
+2024-12-04 10:06:41,674 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz.
+2024-12-04 10:06:41,674 - INFO - assuming fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz is an FCIDUMP file.
+2024-12-04 10:06:41,684 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,685 - INFO - instance_data_object_uuid 6bf3207c-664b-4ed3-8e74-82b42e277234 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,685 - INFO - task UUID: 001a0d11-165a-49c5-a334-643023029f40...
+2024-12-04 10:06:41,685 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:41,685 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:41,685 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:41,686 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,687 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,687 - INFO - number of supporting files: 1
+2024-12-04 10:06:41,687 - INFO - supporting data file UUID: fb3ecfad-6450-423e-aa58-d5cddab6f0f6.
+2024-12-04 10:06:41,687 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz.
+2024-12-04 10:06:41,687 - INFO - assuming fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz is an FCIDUMP file.
+2024-12-04 10:06:41,697 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,698 - INFO - instance_data_object_uuid fb3ecfad-6450-423e-aa58-d5cddab6f0f6 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,698 - INFO - task UUID: 1c9508e3-b9fe-44f1-ae58-c6339ef43f47...
+2024-12-04 10:06:41,698 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:41,698 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:41,698 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:41,699 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,700 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,700 - INFO - number of supporting files: 1
+2024-12-04 10:06:41,700 - INFO - supporting data file UUID: dc406285-bac1-4b99-afbf-06728b7d699b.
+2024-12-04 10:06:41,700 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz.
+2024-12-04 10:06:41,700 - INFO - assuming fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz is an FCIDUMP file.
+2024-12-04 10:06:41,711 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,711 - INFO - instance_data_object_uuid dc406285-bac1-4b99-afbf-06728b7d699b is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,711 - INFO - task UUID: 6713517a-ab65-4381-aae1-0839dcd6c1a0...
+2024-12-04 10:06:41,711 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:41,711 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:41,711 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:41,712 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,713 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,713 - INFO - number of supporting files: 1
+2024-12-04 10:06:41,713 - INFO - supporting data file UUID: af9d6a83-7898-4c13-80eb-a83a533ebf2d.
+2024-12-04 10:06:41,713 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz.
+2024-12-04 10:06:41,713 - INFO - assuming fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz is an FCIDUMP file.
+2024-12-04 10:06:41,724 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,724 - INFO - instance_data_object_uuid af9d6a83-7898-4c13-80eb-a83a533ebf2d is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,724 - INFO - parsing ../problem_instances/problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json
+2024-12-04 10:06:41,725 - INFO - problem_instance UUID: 13c7144d-047e-4431-8d02-0b1d14c0526b
+2024-12-04 10:06:41,725 - INFO - problem_instance short name: si_h4_0
+2024-12-04 10:06:41,725 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,725 - INFO - task UUID: 2eaee11d-c1a0-4d2b-b29b-a38e658572f2...
+2024-12-04 10:06:41,726 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,726 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,726 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,726 - INFO - supporting data file UUID: c37edb04-5163-4d5c-a54e-df5887f0d82e.
+2024-12-04 10:06:41,726 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz.
+2024-12-04 10:06:41,726 - INFO - assuming fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz is an FCIDUMP file.
+2024-12-04 10:06:41,737 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,737 - INFO - instance_data_object_uuid c37edb04-5163-4d5c-a54e-df5887f0d82e is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,737 - INFO - supporting data file UUID: de9aba1e-5c4d-4372-8895-d1495c7af8fa.
+2024-12-04 10:06:41,737 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk.
+2024-12-04 10:06:41,738 - INFO - assuming si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,738 - INFO - task UUID: 6ca72d49-425b-43f3-96e7-4067bacd0596...
+2024-12-04 10:06:41,739 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,739 - INFO - number of orbitals:  90
+2024-12-04 10:06:41,739 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,739 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,739 - INFO - moving on ...
+2024-12-04 10:06:41,739 - INFO - parsing ../problem_instances/problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json
+2024-12-04 10:06:41,739 - INFO - problem_instance UUID: e48e7467-1fcd-478b-a599-f4ce881c57b9
+2024-12-04 10:06:41,739 - INFO - problem_instance short name: li_f_0
+2024-12-04 10:06:41,739 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,739 - INFO - task UUID: 80043b93-039c-4d5a-abcb-84b8f25f7abb...
+2024-12-04 10:06:41,741 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,741 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,741 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,741 - INFO - supporting data file UUID: 19cf5a4d-e90f-4ab1-a062-b20089724a63.
+2024-12-04 10:06:41,741 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz.
+2024-12-04 10:06:41,741 - INFO - assuming fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz is an FCIDUMP file.
+2024-12-04 10:06:41,751 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,752 - INFO - instance_data_object_uuid 19cf5a4d-e90f-4ab1-a062-b20089724a63 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,752 - INFO - supporting data file UUID: e04452b6-2617-4dd7-a493-1d3e5e02639a.
+2024-12-04 10:06:41,752 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk.
+2024-12-04 10:06:41,752 - INFO - assuming li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,752 - INFO - task UUID: 0485949f-722c-49ee-a748-eec54801f021...
+2024-12-04 10:06:41,753 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,753 - INFO - number of orbitals:  110
+2024-12-04 10:06:41,753 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,753 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,753 - INFO - moving on ...
+2024-12-04 10:06:41,753 - INFO - task UUID: b80345ff-5df9-4fb3-86ab-0a25188b296d...
+2024-12-04 10:06:41,754 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,754 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,754 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,755 - INFO - supporting data file UUID: c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.
+2024-12-04 10:06:41,755 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVTZ.c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.gz.
+2024-12-04 10:06:41,755 - INFO - assuming fcidump.li_f_cc-pVTZ.c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.gz is an FCIDUMP file.
+2024-12-04 10:06:41,765 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,765 - INFO - instance_data_object_uuid c0df5db1-1bc0-40f5-9cff-6aa2867aba7c is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,765 - INFO - supporting data file UUID: b2aa1a42-9ae2-4fb8-b947-725b7cfe1124.
+2024-12-04 10:06:41,765 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVTZ.b2aa1a42-9ae2-4fb8-b947-725b7cfe1124.chk.
+2024-12-04 10:06:41,765 - INFO - assuming li_f_cc-pVTZ.b2aa1a42-9ae2-4fb8-b947-725b7cfe1124.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,765 - INFO - parsing ../problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json
+2024-12-04 10:06:41,766 - INFO - problem_instance UUID: a0a07bfe-aac2-4d61-9425-009953899b3b
+2024-12-04 10:06:41,766 - INFO - problem_instance short name: si_h2_singlet_0
+2024-12-04 10:06:41,766 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,766 - INFO - task UUID: 240f7830-f4e1-4301-b0af-ab8936851796...
+2024-12-04 10:06:41,767 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,767 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,767 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,767 - INFO - supporting data file UUID: 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.
+2024-12-04 10:06:41,767 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz.
+2024-12-04 10:06:41,767 - INFO - assuming fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz is an FCIDUMP file.
+2024-12-04 10:06:41,778 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,778 - INFO - instance_data_object_uuid 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,778 - INFO - supporting data file UUID: d08c3329-01e1-46ce-b57b-25dfe315271e.
+2024-12-04 10:06:41,778 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk.
+2024-12-04 10:06:41,778 - INFO - assuming si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,778 - INFO - task UUID: 50de76ad-110a-4c09-836a-64cc60c87f9a...
+2024-12-04 10:06:41,780 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,780 - INFO - number of orbitals:  119
+2024-12-04 10:06:41,780 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,780 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,780 - INFO - moving on ...
+2024-12-04 10:06:41,780 - INFO - task UUID: 5e1dcd34-1373-4f34-b9df-d738a8cf4db6...
+2024-12-04 10:06:41,781 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,781 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,781 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,781 - INFO - supporting data file UUID: 0534fd24-c760-462e-b288-c3ea9fe721c8.
+2024-12-04 10:06:41,781 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVTZ.0534fd24-c760-462e-b288-c3ea9fe721c8.gz.
+2024-12-04 10:06:41,781 - INFO - assuming fcidump.si_h2_singlet_cc-pVTZ.0534fd24-c760-462e-b288-c3ea9fe721c8.gz is an FCIDUMP file.
+2024-12-04 10:06:41,792 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,793 - INFO - instance_data_object_uuid 0534fd24-c760-462e-b288-c3ea9fe721c8 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,793 - INFO - supporting data file UUID: fd38acc2-879f-4343-9948-f08f6e83f44c.
+2024-12-04 10:06:41,793 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVTZ.fd38acc2-879f-4343-9948-f08f6e83f44c.chk.
+2024-12-04 10:06:41,793 - INFO - assuming si_h2_singlet_cc-pVTZ.fd38acc2-879f-4343-9948-f08f6e83f44c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,793 - INFO - parsing ../problem_instances/problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json
+2024-12-04 10:06:41,793 - INFO - problem_instance UUID: 1448d27d-bfa9-470f-a6c8-864a295b66f4
+2024-12-04 10:06:41,793 - INFO - problem_instance short name: Cu_0
+2024-12-04 10:06:41,793 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,793 - INFO - task UUID: 7f0518e8-e2c8-4912-8268-4de4cd504084...
+2024-12-04 10:06:41,794 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,794 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,795 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,795 - INFO - supporting data file UUID: 48434e2f-f09e-474e-b98c-af180386a258.
+2024-12-04 10:06:41,795 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu0_vdz.48434e2f-f09e-474e-b98c-af180386a258.gz.
+2024-12-04 10:06:41,795 - INFO - assuming fcidump.Cu0_vdz.48434e2f-f09e-474e-b98c-af180386a258.gz is an FCIDUMP file.
+2024-12-04 10:06:41,805 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,806 - INFO - instance_data_object_uuid 48434e2f-f09e-474e-b98c-af180386a258 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,806 - INFO - supporting data file UUID: 08885387-3319-4489-9487-56a333abf06b.
+2024-12-04 10:06:41,806 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cu0_vdz.08885387-3319-4489-9487-56a333abf06b.chk.
+2024-12-04 10:06:41,806 - INFO - assuming Cu0_vdz.08885387-3319-4489-9487-56a333abf06b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,806 - INFO - task UUID: 0f5171c4-cf55-4a82-99a2-c72edebce9c9...
+2024-12-04 10:06:41,807 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,808 - INFO - number of orbitals:  88
+2024-12-04 10:06:41,808 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,808 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,808 - INFO - moving on ...
+2024-12-04 10:06:41,808 - INFO - parsing ../problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json
+2024-12-04 10:06:41,808 - INFO - problem_instance UUID: b8fe08a4-82fe-4636-9812-b1e0666f95b5
+2024-12-04 10:06:41,808 - INFO - problem_instance short name: Cr_0
+2024-12-04 10:06:41,808 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,808 - INFO - task UUID: 5d85532e-9116-48a1-9810-7925c9ed9c57...
+2024-12-04 10:06:41,810 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,810 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,810 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,810 - INFO - supporting data file UUID: be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.
+2024-12-04 10:06:41,810 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr0_vdz.be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.gz.
+2024-12-04 10:06:41,810 - INFO - assuming fcidump.Cr0_vdz.be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.gz is an FCIDUMP file.
+2024-12-04 10:06:41,821 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,821 - INFO - instance_data_object_uuid be2e7f6c-ccba-45ce-a42b-bd1d828b2d18 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,821 - INFO - supporting data file UUID: 40f36526-3534-4688-8bd5-9cb9e1a8a6c8.
+2024-12-04 10:06:41,821 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cr0_vdz.40f36526-3534-4688-8bd5-9cb9e1a8a6c8.chk.
+2024-12-04 10:06:41,821 - INFO - assuming Cr0_vdz.40f36526-3534-4688-8bd5-9cb9e1a8a6c8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,821 - INFO - task UUID: 35b59fd4-e046-4d69-ba52-4b94a7777ac3...
+2024-12-04 10:06:41,823 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,823 - INFO - number of orbitals:  88
+2024-12-04 10:06:41,823 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,823 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,823 - INFO - moving on ...
+2024-12-04 10:06:41,823 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
+2024-12-04 10:06:41,823 - INFO - problem_instance UUID: a37c86c0-1937-4f05-83ab-08a5fd104b7e
+2024-12-04 10:06:41,823 - INFO - problem_instance short name: planted_solution_0003
+2024-12-04 10:06:41,823 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,823 - INFO - task UUID: 472bbfb1-c081-4df6-b966-32ce1194ab8c...
+2024-12-04 10:06:41,824 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,824 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,825 - INFO - number of supporting files: 1
+2024-12-04 10:06:41,825 - INFO - supporting data file UUID: efddd28a-383d-4929-9335-22e54ba2ffbe.
+2024-12-04 10:06:41,825 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz.
+2024-12-04 10:06:41,825 - INFO - assuming fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz is an FCIDUMP file.
+2024-12-04 10:06:41,835 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,835 - INFO - instance_data_object_uuid efddd28a-383d-4929-9335-22e54ba2ffbe is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,835 - INFO - parsing ../problem_instances/problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json
+2024-12-04 10:06:41,836 - INFO - problem_instance UUID: cc7044d7-28e0-4fe2-bd6b-c9c758da4776
+2024-12-04 10:06:41,836 - INFO - problem_instance short name: h2_o2_0
+2024-12-04 10:06:41,836 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,836 - INFO - task UUID: 85743547-31ba-48ff-b854-220e4b9b620f...
+2024-12-04 10:06:41,837 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,837 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,837 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,837 - INFO - supporting data file UUID: 459b2739-8810-4cd9-82c4-4285c36a0193.
+2024-12-04 10:06:41,837 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz.
+2024-12-04 10:06:41,837 - INFO - assuming fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz is an FCIDUMP file.
+2024-12-04 10:06:41,848 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,848 - INFO - instance_data_object_uuid 459b2739-8810-4cd9-82c4-4285c36a0193 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,848 - INFO - supporting data file UUID: ba9db214-256b-4302-9fc3-53c07a2a38f7.
+2024-12-04 10:06:41,848 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk.
+2024-12-04 10:06:41,848 - INFO - assuming h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,848 - INFO - task UUID: ae328238-7f54-43e2-bf9a-01c60563e578...
+2024-12-04 10:06:41,849 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,850 - INFO - number of orbitals:  88
+2024-12-04 10:06:41,850 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,850 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,850 - INFO - moving on ...
+2024-12-04 10:06:41,850 - INFO - parsing ../problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-04 10:06:41,850 - INFO - problem_instance UUID: 7437abf0-1394-47ce-9218-d181f1732112
+2024-12-04 10:06:41,850 - INFO - problem_instance short name: ScO_0
+2024-12-04 10:06:41,850 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,850 - INFO - task UUID: 9fa4fc3a-b0b9-4eaa-99ee-0469ae5a511d...
+2024-12-04 10:06:41,851 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,851 - INFO - number of orbitals:  76
+2024-12-04 10:06:41,851 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,851 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,851 - INFO - moving on ...
+2024-12-04 10:06:41,851 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
+2024-12-04 10:06:41,851 - INFO - problem_instance UUID: bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8
+2024-12-04 10:06:41,852 - INFO - problem_instance short name: planted_solution_0010
+2024-12-04 10:06:41,852 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,852 - INFO - task UUID: 7cc1ed5c-0dcb-4315-9e51-2ae94b5cdd02...
+2024-12-04 10:06:41,853 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,853 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,853 - INFO - number of supporting files: 1
+2024-12-04 10:06:41,853 - INFO - supporting data file UUID: eea867d0-285e-462d-94ab-15579c782be7.
+2024-12-04 10:06:41,853 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz.
+2024-12-04 10:06:41,853 - INFO - assuming fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz is an FCIDUMP file.
+2024-12-04 10:06:41,864 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,864 - INFO - instance_data_object_uuid eea867d0-285e-462d-94ab-15579c782be7 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,864 - INFO - parsing ../problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json
+2024-12-04 10:06:41,865 - INFO - problem_instance UUID: 3987b2dd-25bc-44e2-b516-dbc3f670a9c3
+2024-12-04 10:06:41,865 - INFO - problem_instance short name: c_o2_0
+2024-12-04 10:06:41,865 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,865 - INFO - task UUID: 615c9d78-2b84-4c7b-ab6b-ba05b188f50a...
+2024-12-04 10:06:41,866 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,866 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,866 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,866 - INFO - supporting data file UUID: b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.
+2024-12-04 10:06:41,866 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz.
+2024-12-04 10:06:41,866 - INFO - assuming fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz is an FCIDUMP file.
+2024-12-04 10:06:41,877 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,877 - INFO - instance_data_object_uuid b45cfaee-dd16-4f80-963d-ab0f9cc4dab5 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,877 - INFO - supporting data file UUID: 6220544f-c707-41a9-ad9a-40ff8ecd9806.
+2024-12-04 10:06:41,877 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o2_cc-pVDZ.6220544f-c707-41a9-ad9a-40ff8ecd9806.chk.
+2024-12-04 10:06:41,877 - INFO - assuming c_o2_cc-pVDZ.6220544f-c707-41a9-ad9a-40ff8ecd9806.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,877 - INFO - task UUID: a091c1a1-bde2-4a83-bf58-5010f7a8e1d4...
+2024-12-04 10:06:41,879 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,879 - INFO - number of orbitals:  90
+2024-12-04 10:06:41,879 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,879 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,879 - INFO - moving on ...
+2024-12-04 10:06:41,879 - INFO - parsing ../problem_instances/problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json
+2024-12-04 10:06:41,879 - INFO - problem_instance UUID: 162f41da-af43-427c-a8bc-ae9fa97ace95
+2024-12-04 10:06:41,879 - INFO - problem_instance short name: O_0
+2024-12-04 10:06:41,879 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,879 - INFO - task UUID: 402d5237-16a3-4eb8-8bd4-5dcf2cb14c36...
+2024-12-04 10:06:41,880 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,881 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,881 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,881 - INFO - supporting data file UUID: c3e26bde-f8e2-4e34-a833-9176dc6c5d58.
+2024-12-04 10:06:41,881 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz.
+2024-12-04 10:06:41,881 - INFO - assuming fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz is an FCIDUMP file.
+2024-12-04 10:06:41,891 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,892 - INFO - instance_data_object_uuid c3e26bde-f8e2-4e34-a833-9176dc6c5d58 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,892 - INFO - supporting data file UUID: ea4019d6-415e-4efd-8627-d973327ce19e.
+2024-12-04 10:06:41,892 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk.
+2024-12-04 10:06:41,892 - INFO - assuming O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,892 - INFO - task UUID: b4e88a1e-f05f-4ff7-bd91-b24a5073c6ca...
+2024-12-04 10:06:41,893 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,893 - INFO - number of orbitals:  79
+2024-12-04 10:06:41,893 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,893 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,893 - INFO - moving on ...
+2024-12-04 10:06:41,893 - INFO - task UUID: 85a3a8d6-f2c7-458c-bbc3-25fd76d9afc0...
+2024-12-04 10:06:41,894 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,895 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,895 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,895 - INFO - supporting data file UUID: 1661aaae-621a-430d-990a-bcbbbe270dfb.
+2024-12-04 10:06:41,895 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.gz.
+2024-12-04 10:06:41,895 - INFO - assuming fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.gz is an FCIDUMP file.
+2024-12-04 10:06:41,905 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,906 - INFO - instance_data_object_uuid 1661aaae-621a-430d-990a-bcbbbe270dfb is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,906 - INFO - supporting data file UUID: dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.
+2024-12-04 10:06:41,906 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vtz.dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.chk.
+2024-12-04 10:06:41,906 - INFO - assuming O0_vtz.dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,906 - INFO - parsing ../problem_instances/problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json
+2024-12-04 10:06:41,906 - INFO - problem_instance UUID: d712afaf-6ec4-42d9-b5fd-1edee3ec1046
+2024-12-04 10:06:41,906 - INFO - problem_instance short name: O_1
+2024-12-04 10:06:41,906 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,906 - INFO - task UUID: 752966e5-7de7-4506-82ae-6b22cd54b1c1...
+2024-12-04 10:06:41,907 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,907 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,907 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,907 - INFO - supporting data file UUID: 0767fb16-25bd-4f1c-b134-6b536191b36e.
+2024-12-04 10:06:41,908 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz.
+2024-12-04 10:06:41,908 - INFO - assuming fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz is an FCIDUMP file.
+2024-12-04 10:06:41,918 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,918 - INFO - instance_data_object_uuid 0767fb16-25bd-4f1c-b134-6b536191b36e is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,918 - INFO - supporting data file UUID: db942588-339b-4fb6-a293-f853ebb812d7.
+2024-12-04 10:06:41,919 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk.
+2024-12-04 10:06:41,919 - INFO - assuming O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,919 - INFO - task UUID: 64122cc6-e1bb-4c11-8d00-2189d27194f1...
+2024-12-04 10:06:41,920 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,920 - INFO - number of orbitals:  79
+2024-12-04 10:06:41,920 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,920 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,920 - INFO - moving on ...
+2024-12-04 10:06:41,920 - INFO - task UUID: f9bdbb3b-91b6-43f3-93ca-bef1e10d3835...
+2024-12-04 10:06:41,921 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,921 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,921 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,921 - INFO - supporting data file UUID: ee1c9912-bca9-42fa-a90d-421e9a26c785.
+2024-12-04 10:06:41,921 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.gz.
+2024-12-04 10:06:41,921 - INFO - assuming fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.gz is an FCIDUMP file.
+2024-12-04 10:06:41,932 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,932 - INFO - instance_data_object_uuid ee1c9912-bca9-42fa-a90d-421e9a26c785 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,932 - INFO - supporting data file UUID: b295de3f-c1ac-42ed-baf4-97cc52e0dba2.
+2024-12-04 10:06:41,932 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vtz.b295de3f-c1ac-42ed-baf4-97cc52e0dba2.chk.
+2024-12-04 10:06:41,932 - INFO - assuming O1_vtz.b295de3f-c1ac-42ed-baf4-97cc52e0dba2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,932 - INFO - parsing ../problem_instances/problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json
+2024-12-04 10:06:41,933 - INFO - problem_instance UUID: e3e78b41-577d-4536-a63f-7e968eeb6493
+2024-12-04 10:06:41,933 - INFO - problem_instance short name: f2_0
+2024-12-04 10:06:41,933 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,933 - INFO - task UUID: 94fc2317-29af-43a1-aaec-dade9850ca27...
+2024-12-04 10:06:41,934 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,934 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,934 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,934 - INFO - supporting data file UUID: ac269a87-2bc4-458e-8f4a-64f524c77044.
+2024-12-04 10:06:41,934 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz.
+2024-12-04 10:06:41,934 - INFO - assuming fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz is an FCIDUMP file.
+2024-12-04 10:06:41,945 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,945 - INFO - instance_data_object_uuid ac269a87-2bc4-458e-8f4a-64f524c77044 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,945 - INFO - supporting data file UUID: 6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.
+2024-12-04 10:06:41,945 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk.
+2024-12-04 10:06:41,945 - INFO - assuming f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,946 - INFO - task UUID: fa8e83f2-cec5-4609-9b77-d713608a6b53...
+2024-12-04 10:06:41,947 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,947 - INFO - number of orbitals:  110
+2024-12-04 10:06:41,947 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,947 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,947 - INFO - moving on ...
+2024-12-04 10:06:41,947 - INFO - task UUID: 3fb371ad-c738-40ae-b9ae-80e5bce8f2ac...
+2024-12-04 10:06:41,948 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,948 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,948 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,948 - INFO - supporting data file UUID: 3c3967d4-17c1-4947-9465-b9223b01e694.
+2024-12-04 10:06:41,948 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVTZ.3c3967d4-17c1-4947-9465-b9223b01e694.gz.
+2024-12-04 10:06:41,948 - INFO - assuming fcidump.f2_cc-pVTZ.3c3967d4-17c1-4947-9465-b9223b01e694.gz is an FCIDUMP file.
+2024-12-04 10:06:41,959 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,959 - INFO - instance_data_object_uuid 3c3967d4-17c1-4947-9465-b9223b01e694 is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,959 - INFO - supporting data file UUID: 8627efa5-5412-4e91-9cd0-2a582c3c7c20.
+2024-12-04 10:06:41,959 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVTZ.8627efa5-5412-4e91-9cd0-2a582c3c7c20.chk.
+2024-12-04 10:06:41,959 - INFO - assuming f2_cc-pVTZ.8627efa5-5412-4e91-9cd0-2a582c3c7c20.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,959 - INFO - parsing ../problem_instances/problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json
+2024-12-04 10:06:41,960 - INFO - problem_instance UUID: bcc86483-2a7e-4271-b6fc-238ef5e682f6
+2024-12-04 10:06:41,960 - INFO - problem_instance short name: VO_0
+2024-12-04 10:06:41,960 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,960 - INFO - task UUID: 63c089b2-1940-4301-89d6-93ecc98c07f1...
+2024-12-04 10:06:41,961 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,961 - INFO - number of orbitals:  76
+2024-12-04 10:06:41,961 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,961 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,961 - INFO - moving on ...
+2024-12-04 10:06:41,961 - INFO - parsing ../problem_instances/problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json
+2024-12-04 10:06:41,961 - INFO - problem_instance UUID: 5524b5e5-adba-4322-9808-69e75e4335b2
+2024-12-04 10:06:41,962 - INFO - problem_instance short name: h3_c_o_h_0
+2024-12-04 10:06:41,962 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,962 - INFO - task UUID: fc3586af-0290-4a4a-81e1-422a1d331a09...
+2024-12-04 10:06:41,963 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,963 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,963 - INFO - number of supporting files: 2
+2024-12-04 10:06:41,963 - INFO - supporting data file UUID: 26a32758-4c43-4add-a12e-7273b2ddfd0e.
+2024-12-04 10:06:41,963 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h3_c_o_h_cc-pVDZ.26a32758-4c43-4add-a12e-7273b2ddfd0e.gz.
+2024-12-04 10:06:41,963 - INFO - assuming fcidump.h3_c_o_h_cc-pVDZ.26a32758-4c43-4add-a12e-7273b2ddfd0e.gz is an FCIDUMP file.
+2024-12-04 10:06:41,973 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,974 - INFO - instance_data_object_uuid 26a32758-4c43-4add-a12e-7273b2ddfd0e is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,974 - INFO - supporting data file UUID: fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.
+2024-12-04 10:06:41,974 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h3_c_o_h_cc-pVDZ.fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.chk.
+2024-12-04 10:06:41,974 - INFO - assuming h3_c_o_h_cc-pVDZ.fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:41,974 - INFO - task UUID: 7ecc9a42-2b18-4179-81ec-583598fa579b...
+2024-12-04 10:06:41,975 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,975 - INFO - number of orbitals:  116
+2024-12-04 10:06:41,975 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:41,975 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:41,975 - INFO - moving on ...
+2024-12-04 10:06:41,975 - INFO - parsing ../problem_instances/problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
+2024-12-04 10:06:41,976 - INFO - problem_instance UUID: cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8
+2024-12-04 10:06:41,976 - INFO - problem_instance short name: mn_mono
+2024-12-04 10:06:41,976 - INFO - contains 8 associated tasks (Hamiltonians).
+2024-12-04 10:06:41,976 - INFO - task UUID: de3ea361-c2d3-4ab6-add4-ccd43cea6aa8...
+2024-12-04 10:06:41,976 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:41,976 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:41,976 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:41,977 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,978 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,978 - INFO - number of supporting files: 1
+2024-12-04 10:06:41,978 - INFO - supporting data file UUID: 68af0b80-3d27-4aba-84f9-bcdd30a9255b.
+2024-12-04 10:06:41,978 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz.
+2024-12-04 10:06:41,978 - INFO - assuming fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz is an FCIDUMP file.
+2024-12-04 10:06:41,988 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:41,989 - INFO - instance_data_object_uuid 68af0b80-3d27-4aba-84f9-bcdd30a9255b is already in the feature database.  Skipping it!
+2024-12-04 10:06:41,989 - INFO - task UUID: 6c39d3a7-c71a-4049-a8c7-3a3a4b61d8da...
+2024-12-04 10:06:41,989 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:41,989 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:41,989 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:41,990 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:41,991 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:41,991 - INFO - number of supporting files: 1
+2024-12-04 10:06:41,991 - INFO - supporting data file UUID: 28a7820f-63fe-4920-aeec-a7ffe7e55d83.
+2024-12-04 10:06:41,991 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz.
+2024-12-04 10:06:41,991 - INFO - assuming fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz is an FCIDUMP file.
+2024-12-04 10:06:42,002 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,003 - INFO - instance_data_object_uuid 28a7820f-63fe-4920-aeec-a7ffe7e55d83 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,003 - INFO - task UUID: 1ade03f3-06b1-4e95-b271-fea5a6343829...
+2024-12-04 10:06:42,003 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,003 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,003 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,004 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,005 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,005 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,005 - INFO - supporting data file UUID: f738fcd6-7ddc-4d70-8ff9-4019e3718b04.
+2024-12-04 10:06:42,005 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz.
+2024-12-04 10:06:42,005 - INFO - assuming fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz is an FCIDUMP file.
+2024-12-04 10:06:42,017 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,018 - INFO - instance_data_object_uuid f738fcd6-7ddc-4d70-8ff9-4019e3718b04 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,018 - INFO - task UUID: ff0da1e2-2c76-4589-aefa-c13bb1a1ef8f...
+2024-12-04 10:06:42,018 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,018 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,018 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,019 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,020 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,020 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,020 - INFO - supporting data file UUID: 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.
+2024-12-04 10:06:42,020 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz.
+2024-12-04 10:06:42,020 - INFO - assuming fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz is an FCIDUMP file.
+2024-12-04 10:06:42,032 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,032 - INFO - instance_data_object_uuid 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,032 - INFO - task UUID: a9c90f98-6557-44d2-9ca0-0c9122f4080c...
+2024-12-04 10:06:42,032 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,033 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,033 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,034 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,035 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,035 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,035 - INFO - supporting data file UUID: 027490ba-34f9-4340-89ab-27fd110d2821.
+2024-12-04 10:06:42,035 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz.
+2024-12-04 10:06:42,035 - INFO - assuming fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz is an FCIDUMP file.
+2024-12-04 10:06:42,046 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,046 - INFO - instance_data_object_uuid 027490ba-34f9-4340-89ab-27fd110d2821 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,047 - INFO - task UUID: a16168e2-98cd-430d-a180-84f64b4d5e75...
+2024-12-04 10:06:42,047 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,047 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,047 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,048 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,049 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,049 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,049 - INFO - supporting data file UUID: bae2da57-6a69-483e-95bc-b77f72ebfba8.
+2024-12-04 10:06:42,049 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz.
+2024-12-04 10:06:42,049 - INFO - assuming fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz is an FCIDUMP file.
+2024-12-04 10:06:42,060 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,060 - INFO - instance_data_object_uuid bae2da57-6a69-483e-95bc-b77f72ebfba8 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,060 - INFO - task UUID: 590c2f0b-964b-4d09-96ad-101a9be59cab...
+2024-12-04 10:06:42,060 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,060 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,060 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,062 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,062 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,062 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,062 - INFO - supporting data file UUID: 72343006-774e-4192-b481-fa840ed25573.
+2024-12-04 10:06:42,062 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz.
+2024-12-04 10:06:42,062 - INFO - assuming fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz is an FCIDUMP file.
+2024-12-04 10:06:42,073 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,074 - INFO - instance_data_object_uuid 72343006-774e-4192-b481-fa840ed25573 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,074 - INFO - task UUID: 6e617348-d0b3-4b6d-9923-ea54ba5cf751...
+2024-12-04 10:06:42,074 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,074 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,074 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,075 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,076 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,076 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,076 - INFO - supporting data file UUID: ea55abec-8253-445d-85fa-914948b5e5a5.
+2024-12-04 10:06:42,076 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz.
+2024-12-04 10:06:42,076 - INFO - assuming fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz is an FCIDUMP file.
+2024-12-04 10:06:42,087 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,088 - INFO - instance_data_object_uuid ea55abec-8253-445d-85fa-914948b5e5a5 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,088 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
+2024-12-04 10:06:42,088 - INFO - problem_instance UUID: e0adafc5-789e-43e6-8f9e-e718da28de3a
+2024-12-04 10:06:42,088 - INFO - problem_instance short name: planted_solution_0004
+2024-12-04 10:06:42,088 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:42,088 - INFO - task UUID: c9809448-2f3d-40d4-858d-6288a4703af4...
+2024-12-04 10:06:42,089 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,089 - INFO - number of orbitals:  70
+2024-12-04 10:06:42,089 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:42,089 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:42,089 - INFO - moving on ...
+2024-12-04 10:06:42,089 - INFO - parsing ../problem_instances/problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json
+2024-12-04 10:06:42,090 - INFO - problem_instance UUID: 18e1973e-d6cf-48d6-9ca4-c1af21ff7c98
+2024-12-04 10:06:42,090 - INFO - problem_instance short name: V_1
+2024-12-04 10:06:42,090 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:42,090 - INFO - task UUID: 6d0f8edd-507f-43d5-9960-9ad49532ee42...
+2024-12-04 10:06:42,091 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,091 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,091 - INFO - number of supporting files: 2
+2024-12-04 10:06:42,091 - INFO - supporting data file UUID: cf7aa422-2b82-4d7c-a031-8923e1fc8a41.
+2024-12-04 10:06:42,091 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V1_vdz.cf7aa422-2b82-4d7c-a031-8923e1fc8a41.gz.
+2024-12-04 10:06:42,091 - INFO - assuming fcidump.V1_vdz.cf7aa422-2b82-4d7c-a031-8923e1fc8a41.gz is an FCIDUMP file.
+2024-12-04 10:06:42,102 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,102 - INFO - instance_data_object_uuid cf7aa422-2b82-4d7c-a031-8923e1fc8a41 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,102 - INFO - supporting data file UUID: 722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.
+2024-12-04 10:06:42,102 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/V1_vdz.722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.chk.
+2024-12-04 10:06:42,102 - INFO - assuming V1_vdz.722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:42,102 - INFO - task UUID: 106deaf8-422f-4e06-bf25-6191abd6eecf...
+2024-12-04 10:06:42,104 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,104 - INFO - number of orbitals:  88
+2024-12-04 10:06:42,104 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:42,104 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:42,104 - INFO - moving on ...
+2024-12-04 10:06:42,104 - INFO - parsing ../problem_instances/problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json
+2024-12-04 10:06:42,104 - INFO - problem_instance UUID: 67f72316-2262-44fb-8c0a-e159e1cd0cf0
+2024-12-04 10:06:42,104 - INFO - problem_instance short name: Sc_0
+2024-12-04 10:06:42,104 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:42,104 - INFO - task UUID: fb87d637-aaab-4e8f-8898-4ecca8bd0fe0...
+2024-12-04 10:06:42,106 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,106 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,106 - INFO - number of supporting files: 2
+2024-12-04 10:06:42,106 - INFO - supporting data file UUID: 9da0b1fb-c6a5-4da5-b390-3920e3c26154.
+2024-12-04 10:06:42,106 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc0_vdz.9da0b1fb-c6a5-4da5-b390-3920e3c26154.gz.
+2024-12-04 10:06:42,106 - INFO - assuming fcidump.Sc0_vdz.9da0b1fb-c6a5-4da5-b390-3920e3c26154.gz is an FCIDUMP file.
+2024-12-04 10:06:42,117 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,117 - INFO - instance_data_object_uuid 9da0b1fb-c6a5-4da5-b390-3920e3c26154 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,117 - INFO - supporting data file UUID: 11066a5f-4cab-41ed-9bcf-bc34a77d52c6.
+2024-12-04 10:06:42,117 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Sc0_vdz.11066a5f-4cab-41ed-9bcf-bc34a77d52c6.chk.
+2024-12-04 10:06:42,117 - INFO - assuming Sc0_vdz.11066a5f-4cab-41ed-9bcf-bc34a77d52c6.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:42,117 - INFO - task UUID: 96c6a0d7-8a1e-4189-a934-833b80ade346...
+2024-12-04 10:06:42,118 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,119 - INFO - number of orbitals:  135
+2024-12-04 10:06:42,119 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:42,119 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:42,119 - INFO - moving on ...
+2024-12-04 10:06:42,119 - INFO - task UUID: dc1da839-0ccc-434c-bf9c-a3874ffc3b1c...
+2024-12-04 10:06:42,120 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,120 - INFO - number of orbitals:  88
+2024-12-04 10:06:42,120 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:42,120 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:42,120 - INFO - moving on ...
+2024-12-04 10:06:42,120 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
+2024-12-04 10:06:42,120 - INFO - problem_instance UUID: 42958a3e-8b35-4992-acd8-6711848066c1
+2024-12-04 10:06:42,120 - INFO - problem_instance short name: planted_solution_0006
+2024-12-04 10:06:42,120 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:42,120 - INFO - task UUID: d28f02ba-d43f-4df9-a01a-f1e8ac326e08...
+2024-12-04 10:06:42,122 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,122 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,122 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,122 - INFO - supporting data file UUID: a4b9a6bd-4479-44b2-b172-642f74396781.
+2024-12-04 10:06:42,122 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz.
+2024-12-04 10:06:42,122 - INFO - assuming fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz is an FCIDUMP file.
+2024-12-04 10:06:42,133 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,133 - INFO - instance_data_object_uuid a4b9a6bd-4479-44b2-b172-642f74396781 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,133 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
+2024-12-04 10:06:42,133 - INFO - problem_instance UUID: 766ba2da-e72a-4e03-a739-f97269026fc4
+2024-12-04 10:06:42,133 - INFO - problem_instance short name: planted_solution_0011
+2024-12-04 10:06:42,133 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:42,133 - INFO - task UUID: 0021e256-8e13-42db-839d-e9155e8af82c...
+2024-12-04 10:06:42,134 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,135 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,135 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,135 - INFO - supporting data file UUID: befcf6f0-cfcb-49b7-b661-de48ad8a44c8.
+2024-12-04 10:06:42,135 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz.
+2024-12-04 10:06:42,135 - INFO - assuming fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz is an FCIDUMP file.
+2024-12-04 10:06:42,146 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,146 - INFO - instance_data_object_uuid befcf6f0-cfcb-49b7-b661-de48ad8a44c8 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,146 - INFO - parsing ../problem_instances/problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json
+2024-12-04 10:06:42,146 - INFO - problem_instance UUID: 886ad5bf-d487-48c8-b08c-c9f82b84ed5d
+2024-12-04 10:06:42,146 - INFO - problem_instance short name: CuO_0
+2024-12-04 10:06:42,146 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:42,147 - INFO - task UUID: 37e1f17b-384d-423d-860b-c75b9dcff951...
+2024-12-04 10:06:42,148 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,148 - INFO - number of orbitals:  76
+2024-12-04 10:06:42,148 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:42,148 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:42,148 - INFO - moving on ...
+2024-12-04 10:06:42,148 - INFO - parsing ../problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json
+2024-12-04 10:06:42,148 - INFO - problem_instance UUID: 674b572a-3d6d-4418-8cc2-4755d90367ee
+2024-12-04 10:06:42,148 - INFO - problem_instance short name: h3_c_s_h_0
+2024-12-04 10:06:42,148 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:42,148 - INFO - task UUID: ff159145-fd97-486b-bf16-fc766b362ea3...
+2024-12-04 10:06:42,149 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,150 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,150 - INFO - number of supporting files: 2
+2024-12-04 10:06:42,150 - INFO - supporting data file UUID: 65a71ea2-097e-472c-b96a-13ddf6a0962c.
+2024-12-04 10:06:42,150 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h3_c_s_h_cc-pVDZ.65a71ea2-097e-472c-b96a-13ddf6a0962c.gz.
+2024-12-04 10:06:42,150 - INFO - assuming fcidump.h3_c_s_h_cc-pVDZ.65a71ea2-097e-472c-b96a-13ddf6a0962c.gz is an FCIDUMP file.
+2024-12-04 10:06:42,161 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,162 - INFO - instance_data_object_uuid 65a71ea2-097e-472c-b96a-13ddf6a0962c is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,162 - INFO - supporting data file UUID: 2286fa4e-2324-4f1f-990e-6b397286e4d2.
+2024-12-04 10:06:42,162 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h3_c_s_h_cc-pVDZ.2286fa4e-2324-4f1f-990e-6b397286e4d2.chk.
+2024-12-04 10:06:42,162 - INFO - assuming h3_c_s_h_cc-pVDZ.2286fa4e-2324-4f1f-990e-6b397286e4d2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:42,162 - INFO - parsing ../problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-04 10:06:42,162 - INFO - problem_instance UUID: 0e393c20-3915-42b9-a8aa-29bf53548269
+2024-12-04 10:06:42,162 - INFO - problem_instance short name: cl2_0
+2024-12-04 10:06:42,162 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:42,162 - INFO - task UUID: c01649e2-8c5c-4827-a037-1ede2159e558...
+2024-12-04 10:06:42,164 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,164 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,164 - INFO - number of supporting files: 2
+2024-12-04 10:06:42,164 - INFO - supporting data file UUID: 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.
+2024-12-04 10:06:42,164 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz.
+2024-12-04 10:06:42,164 - INFO - assuming fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz is an FCIDUMP file.
+2024-12-04 10:06:42,175 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,176 - INFO - instance_data_object_uuid 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,176 - INFO - supporting data file UUID: 5277b7f4-854c-45a4-a98e-95db9b40c071.
+2024-12-04 10:06:42,176 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk.
+2024-12-04 10:06:42,176 - INFO - assuming cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:42,176 - INFO - task UUID: 214bb702-d7bc-4141-8cf3-f6979ba0f67a...
+2024-12-04 10:06:42,177 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,178 - INFO - number of orbitals:  118
+2024-12-04 10:06:42,178 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:42,178 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:42,178 - INFO - moving on ...
+2024-12-04 10:06:42,178 - INFO - task UUID: 35e4c771-0f4f-4413-b42f-132f1e606cb0...
+2024-12-04 10:06:42,179 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,179 - INFO - number of orbitals:  68
+2024-12-04 10:06:42,179 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:42,179 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:42,179 - INFO - moving on ...
+2024-12-04 10:06:42,179 - INFO - parsing ../problem_instances/problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json
+2024-12-04 10:06:42,179 - INFO - problem_instance UUID: 1c3155e0-3679-4eff-bed0-57a1082672c3
+2024-12-04 10:06:42,180 - INFO - problem_instance short name: c_o_0
+2024-12-04 10:06:42,180 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:42,180 - INFO - task UUID: 02588640-a5ae-48e6-b28b-f6759886ab70...
+2024-12-04 10:06:42,181 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,181 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,181 - INFO - number of supporting files: 2
+2024-12-04 10:06:42,181 - INFO - supporting data file UUID: 5de3dbbd-1d79-45c9-ac75-4140ae123baa.
+2024-12-04 10:06:42,181 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz.
+2024-12-04 10:06:42,181 - INFO - assuming fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz is an FCIDUMP file.
+2024-12-04 10:06:42,192 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,192 - INFO - instance_data_object_uuid 5de3dbbd-1d79-45c9-ac75-4140ae123baa is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,192 - INFO - supporting data file UUID: b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.
+2024-12-04 10:06:42,192 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk.
+2024-12-04 10:06:42,192 - INFO - assuming c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:42,192 - INFO - task UUID: 7ea61c79-c0e5-453b-8fd0-b176cb8821a7...
+2024-12-04 10:06:42,193 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,194 - INFO - number of orbitals:  110
+2024-12-04 10:06:42,194 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:42,194 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:42,194 - INFO - moving on ...
+2024-12-04 10:06:42,194 - INFO - task UUID: a92f6594-5ccc-4385-9cb5-8c21b4407dcf...
+2024-12-04 10:06:42,195 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,195 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,195 - INFO - number of supporting files: 2
+2024-12-04 10:06:42,195 - INFO - supporting data file UUID: 2b749f51-9ea9-41c4-9f67-e9c8334478c4.
+2024-12-04 10:06:42,195 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVTZ.2b749f51-9ea9-41c4-9f67-e9c8334478c4.gz.
+2024-12-04 10:06:42,195 - INFO - assuming fcidump.c_o_cc-pVTZ.2b749f51-9ea9-41c4-9f67-e9c8334478c4.gz is an FCIDUMP file.
+2024-12-04 10:06:42,206 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,206 - INFO - instance_data_object_uuid 2b749f51-9ea9-41c4-9f67-e9c8334478c4 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,206 - INFO - supporting data file UUID: 362780fa-e430-4477-abe0-cef3e01f4bc8.
+2024-12-04 10:06:42,206 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVTZ.362780fa-e430-4477-abe0-cef3e01f4bc8.chk.
+2024-12-04 10:06:42,207 - INFO - assuming c_o_cc-pVTZ.362780fa-e430-4477-abe0-cef3e01f4bc8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:42,207 - INFO - parsing ../problem_instances/problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json
+2024-12-04 10:06:42,207 - INFO - problem_instance UUID: 586ce6a9-1876-459e-9b6c-be8bb1c4d1a5
+2024-12-04 10:06:42,207 - INFO - problem_instance short name: h_cl_0
+2024-12-04 10:06:42,207 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:42,207 - INFO - task UUID: fa3bc2a8-8067-4088-909a-2ddfa655ebfb...
+2024-12-04 10:06:42,208 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,208 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,208 - INFO - number of supporting files: 2
+2024-12-04 10:06:42,209 - INFO - supporting data file UUID: 5373214f-f344-4bdb-8840-5acf3b4c07c2.
+2024-12-04 10:06:42,209 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz.
+2024-12-04 10:06:42,209 - INFO - assuming fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz is an FCIDUMP file.
+2024-12-04 10:06:42,219 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,220 - INFO - instance_data_object_uuid 5373214f-f344-4bdb-8840-5acf3b4c07c2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,220 - INFO - supporting data file UUID: 9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.
+2024-12-04 10:06:42,220 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk.
+2024-12-04 10:06:42,220 - INFO - assuming h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:42,220 - INFO - task UUID: 8f39fc4f-91dc-4f67-ab5c-00e8ffc866c4...
+2024-12-04 10:06:42,221 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,221 - INFO - number of orbitals:  89
+2024-12-04 10:06:42,221 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:42,221 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:42,221 - INFO - moving on ...
+2024-12-04 10:06:42,222 - INFO - task UUID: f0637f33-3c53-4f01-8cf7-cfd9c6f39a51...
+2024-12-04 10:06:42,223 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,223 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,223 - INFO - number of supporting files: 2
+2024-12-04 10:06:42,223 - INFO - supporting data file UUID: 9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.
+2024-12-04 10:06:42,223 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVTZ.9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.gz.
+2024-12-04 10:06:42,223 - INFO - assuming fcidump.h_cl_cc-pVTZ.9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.gz is an FCIDUMP file.
+2024-12-04 10:06:42,233 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,234 - INFO - instance_data_object_uuid 9ef07114-7e1a-4eba-a9ac-2c71c5fd518a is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,234 - INFO - supporting data file UUID: 438599fa-dfe3-43b1-b0d9-e3d94412d2bb.
+2024-12-04 10:06:42,234 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVTZ.438599fa-dfe3-43b1-b0d9-e3d94412d2bb.chk.
+2024-12-04 10:06:42,234 - INFO - assuming h_cl_cc-pVTZ.438599fa-dfe3-43b1-b0d9-e3d94412d2bb.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:42,234 - INFO - parsing ../problem_instances/problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json
+2024-12-04 10:06:42,234 - INFO - problem_instance UUID: 25fd617b-8e7f-4422-9e97-cc3f6b0d3876
+2024-12-04 10:06:42,234 - INFO - problem_instance short name: h2_c_o_0
+2024-12-04 10:06:42,234 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:42,234 - INFO - task UUID: d58cb72b-e144-4164-aec0-309aaef6394c...
+2024-12-04 10:06:42,235 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,236 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,236 - INFO - number of supporting files: 2
+2024-12-04 10:06:42,236 - INFO - supporting data file UUID: d3d8851e-f3df-490c-975a-467933bd9fa1.
+2024-12-04 10:06:42,236 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz.
+2024-12-04 10:06:42,236 - INFO - assuming fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz is an FCIDUMP file.
+2024-12-04 10:06:42,246 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,246 - INFO - instance_data_object_uuid d3d8851e-f3df-490c-975a-467933bd9fa1 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,246 - INFO - supporting data file UUID: 25a78420-0b29-4de5-acdc-104aa0f0b9fb.
+2024-12-04 10:06:42,246 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk.
+2024-12-04 10:06:42,247 - INFO - assuming h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:42,247 - INFO - task UUID: ed09e1bf-40f3-4bf0-b9c7-7bb1990c5cae...
+2024-12-04 10:06:42,248 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,248 - INFO - number of orbitals:  88
+2024-12-04 10:06:42,248 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:42,248 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:42,248 - INFO - moving on ...
+2024-12-04 10:06:42,248 - INFO - parsing ../problem_instances/problem_instance.ozone.9560107e-f1ad-4480-aa51-ef03edda6e19.json
+2024-12-04 10:06:42,248 - INFO - problem_instance UUID: 9560107e-f1ad-4480-aa51-ef03edda6e19
+2024-12-04 10:06:42,248 - INFO - problem_instance short name: ozone
+2024-12-04 10:06:42,248 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-04 10:06:42,248 - INFO - task UUID: 881f5275-83eb-470c-80fe-eebb7ced30e9...
+2024-12-04 10:06:42,248 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,248 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,248 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,250 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,250 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,250 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,250 - INFO - supporting data file UUID: b0c72570-cf06-4ecc-ae64-52a65720c849.
+2024-12-04 10:06:42,250 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_cc-pvdz.b0c72570-cf06-4ecc-ae64-52a65720c849.gz.
+2024-12-04 10:06:42,250 - INFO - assuming FCIDUMP_g_ring_b_cc-pvdz.b0c72570-cf06-4ecc-ae64-52a65720c849.gz is an FCIDUMP file.
+2024-12-04 10:06:42,261 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,261 - INFO - instance_data_object_uuid b0c72570-cf06-4ecc-ae64-52a65720c849 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,261 - INFO - task UUID: e0de65ed-e45e-46e0-a57b-c6ad4efbdafe...
+2024-12-04 10:06:42,261 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,261 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,261 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,263 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,263 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,263 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,263 - INFO - supporting data file UUID: 598f7475-c056-4a46-8d20-5159c73e5d02.
+2024-12-04 10:06:42,263 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz.
+2024-12-04 10:06:42,263 - INFO - assuming FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz is an FCIDUMP file.
+2024-12-04 10:06:42,274 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,274 - INFO - instance_data_object_uuid 598f7475-c056-4a46-8d20-5159c73e5d02 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,274 - INFO - task UUID: 6918e02b-1e04-40bf-a800-1c9ed100d261...
+2024-12-04 10:06:42,275 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,275 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,275 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,276 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,277 - INFO - number of orbitals:  90
+2024-12-04 10:06:42,277 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:42,277 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:42,277 - INFO - moving on ...
+2024-12-04 10:06:42,277 - INFO - task UUID: a2ad41b8-37bb-44e1-be3e-df1052952e9c...
+2024-12-04 10:06:42,277 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,277 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,277 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,278 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,279 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,279 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,279 - INFO - supporting data file UUID: 1a42101c-3c00-4105-8ed3-9275bf0d18db.
+2024-12-04 10:06:42,279 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_cc-pvdz.1a42101c-3c00-4105-8ed3-9275bf0d18db.gz.
+2024-12-04 10:06:42,279 - INFO - assuming FCIDUMP_g_bent_b_cc-pvdz.1a42101c-3c00-4105-8ed3-9275bf0d18db.gz is an FCIDUMP file.
+2024-12-04 10:06:42,290 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,290 - INFO - instance_data_object_uuid 1a42101c-3c00-4105-8ed3-9275bf0d18db is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,290 - INFO - task UUID: b4968ccd-6711-4173-8f80-f16094b3e0cd...
+2024-12-04 10:06:42,290 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,290 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,290 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,291 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,292 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,292 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,292 - INFO - supporting data file UUID: 93698b08-3188-4961-b551-50ac2c1e62b3.
+2024-12-04 10:06:42,292 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz.
+2024-12-04 10:06:42,292 - INFO - assuming FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz is an FCIDUMP file.
+2024-12-04 10:06:42,303 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,303 - INFO - instance_data_object_uuid 93698b08-3188-4961-b551-50ac2c1e62b3 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,303 - INFO - task UUID: ee2925f1-a302-4c21-b33c-5cb30b10270f...
+2024-12-04 10:06:42,303 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,304 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,304 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,305 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,306 - INFO - number of orbitals:  90
+2024-12-04 10:06:42,306 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:42,306 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:42,306 - INFO - moving on ...
+2024-12-04 10:06:42,306 - INFO - parsing ../problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json
+2024-12-04 10:06:42,306 - INFO - problem_instance UUID: 7ca1486c-06a5-47c1-b8ab-eab491ffc68b
+2024-12-04 10:06:42,306 - INFO - problem_instance short name: c_h2_singlet_0
+2024-12-04 10:06:42,306 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:42,306 - INFO - task UUID: 5f0ac7ac-1dcc-46a6-bfa0-6e76c73a0bdd...
+2024-12-04 10:06:42,307 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,307 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,307 - INFO - number of supporting files: 2
+2024-12-04 10:06:42,307 - INFO - supporting data file UUID: 290cfb48-dbdd-4915-bbaf-b0bc69fa070c.
+2024-12-04 10:06:42,307 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz.
+2024-12-04 10:06:42,307 - INFO - assuming fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz is an FCIDUMP file.
+2024-12-04 10:06:42,318 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,319 - INFO - instance_data_object_uuid 290cfb48-dbdd-4915-bbaf-b0bc69fa070c is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,319 - INFO - supporting data file UUID: c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.
+2024-12-04 10:06:42,319 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk.
+2024-12-04 10:06:42,319 - INFO - assuming c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:42,319 - INFO - task UUID: 6a16e45d-545d-4827-9617-3c83fb323a97...
+2024-12-04 10:06:42,320 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,320 - INFO - number of orbitals:  115
+2024-12-04 10:06:42,320 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:42,320 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:42,320 - INFO - moving on ...
+2024-12-04 10:06:42,320 - INFO - task UUID: 8fa0ddcf-9b98-4144-8250-522f38c28b02...
+2024-12-04 10:06:42,322 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,322 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,322 - INFO - number of supporting files: 2
+2024-12-04 10:06:42,322 - INFO - supporting data file UUID: 59fca8b4-25f4-44f7-b961-34d6a4037051.
+2024-12-04 10:06:42,322 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVTZ.59fca8b4-25f4-44f7-b961-34d6a4037051.gz.
+2024-12-04 10:06:42,322 - INFO - assuming fcidump.c_h2_singlet_cc-pVTZ.59fca8b4-25f4-44f7-b961-34d6a4037051.gz is an FCIDUMP file.
+2024-12-04 10:06:42,332 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,333 - INFO - instance_data_object_uuid 59fca8b4-25f4-44f7-b961-34d6a4037051 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,333 - INFO - supporting data file UUID: 3accd35c-ae52-4f9b-9a98-a9069b1768d3.
+2024-12-04 10:06:42,333 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVTZ.3accd35c-ae52-4f9b-9a98-a9069b1768d3.chk.
+2024-12-04 10:06:42,333 - INFO - assuming c_h2_singlet_cc-pVTZ.3accd35c-ae52-4f9b-9a98-a9069b1768d3.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:42,333 - INFO - parsing ../problem_instances/problem_instance.ru_macho.b78a10f2-ce8a-43c0-69ec-4cf666d8e85c.json
+2024-12-04 10:06:42,334 - INFO - problem_instance UUID: b78a10f2-ce8a-43c0-69ec-4cf666d8e85c
+2024-12-04 10:06:42,334 - INFO - problem_instance short name: ru_macho
+2024-12-04 10:06:42,334 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-04 10:06:42,334 - INFO - task UUID: 4357d5bb-ed2b-466a-947b-e868afb81d3d...
+2024-12-04 10:06:42,334 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,334 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,334 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,335 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,336 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,336 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,336 - INFO - supporting data file UUID: 1dc29784-ab7f-45a1-9821-31fea4363d74.
+2024-12-04 10:06:42,336 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz.
+2024-12-04 10:06:42,336 - INFO - assuming fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz is an FCIDUMP file.
+2024-12-04 10:06:42,347 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,347 - INFO - instance_data_object_uuid 1dc29784-ab7f-45a1-9821-31fea4363d74 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,347 - INFO - task UUID: b164af91-a758-445c-8e78-610ffd2ad795...
+2024-12-04 10:06:42,347 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,347 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,347 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,349 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,349 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,349 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,349 - INFO - supporting data file UUID: 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.
+2024-12-04 10:06:42,349 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz.
+2024-12-04 10:06:42,349 - INFO - assuming fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz is an FCIDUMP file.
+2024-12-04 10:06:42,360 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,360 - INFO - instance_data_object_uuid 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,361 - INFO - task UUID: 28bd4997-c04c-4914-9984-0101713041fe...
+2024-12-04 10:06:42,361 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,361 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,361 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,362 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,363 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,363 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,363 - INFO - supporting data file UUID: 587f69a8-4295-4d6d-811e-0eacfbc5f6dd.
+2024-12-04 10:06:42,363 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz.
+2024-12-04 10:06:42,363 - INFO - assuming fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz is an FCIDUMP file.
+2024-12-04 10:06:42,373 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,374 - INFO - instance_data_object_uuid 587f69a8-4295-4d6d-811e-0eacfbc5f6dd is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,374 - INFO - task UUID: dcf2b441-b297-4a89-ae18-5778ec2d674d...
+2024-12-04 10:06:42,374 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,374 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,374 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,375 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,376 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,376 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,376 - INFO - supporting data file UUID: 46aea10c-d57f-4133-9837-3c57d474d9a2.
+2024-12-04 10:06:42,376 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz.
+2024-12-04 10:06:42,376 - INFO - assuming fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz is an FCIDUMP file.
+2024-12-04 10:06:42,387 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,387 - INFO - instance_data_object_uuid 46aea10c-d57f-4133-9837-3c57d474d9a2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,387 - INFO - task UUID: 6346b7fe-a4a5-4b10-a79b-706d4339923e...
+2024-12-04 10:06:42,387 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,387 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,387 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,389 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,390 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,390 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,390 - INFO - supporting data file UUID: 496aaf89-2cdf-43cf-8b25-246e915cc8b5.
+2024-12-04 10:06:42,390 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz.
+2024-12-04 10:06:42,390 - INFO - assuming fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz is an FCIDUMP file.
+2024-12-04 10:06:42,401 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,401 - INFO - instance_data_object_uuid 496aaf89-2cdf-43cf-8b25-246e915cc8b5 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,401 - INFO - task UUID: 68db6781-dd54-43c4-b667-7b754c4d5cdb...
+2024-12-04 10:06:42,401 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,401 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,401 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,403 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,403 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,403 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,404 - INFO - supporting data file UUID: 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.
+2024-12-04 10:06:42,404 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz.
+2024-12-04 10:06:42,404 - INFO - assuming fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz is an FCIDUMP file.
+2024-12-04 10:06:42,415 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,415 - INFO - instance_data_object_uuid 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,415 - INFO - task UUID: d3ecd428-ee03-4d8b-aa14-af4d935781ed...
+2024-12-04 10:06:42,416 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,416 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,416 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,417 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,418 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,418 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,418 - INFO - supporting data file UUID: e5e63f77-dbaa-431c-a53f-93c0f4c0758d.
+2024-12-04 10:06:42,418 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.4_ts_ru_macho_co2_noncan_0.2_new.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.gz.
+2024-12-04 10:06:42,418 - INFO - assuming fcidump.4_ts_ru_macho_co2_noncan_0.2_new.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.gz is an FCIDUMP file.
+2024-12-04 10:06:42,429 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,429 - INFO - instance_data_object_uuid e5e63f77-dbaa-431c-a53f-93c0f4c0758d is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,429 - INFO - task UUID: 89253c8f-0f01-4046-a138-1bada22f0a6a...
+2024-12-04 10:06:42,429 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,429 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,429 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,431 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,431 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,431 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,431 - INFO - supporting data file UUID: d7bea809-6e34-49f8-8daf-8d728dd18268.
+2024-12-04 10:06:42,431 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz.
+2024-12-04 10:06:42,432 - INFO - assuming fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz is an FCIDUMP file.
+2024-12-04 10:06:42,442 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,443 - INFO - instance_data_object_uuid d7bea809-6e34-49f8-8daf-8d728dd18268 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,443 - INFO - task UUID: 842d2152-2f91-4dce-b088-7ed26afb2381...
+2024-12-04 10:06:42,443 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,443 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,443 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,444 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,445 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,445 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,445 - INFO - supporting data file UUID: 73ae455f-a729-4fac-a626-5654b03c1ef5.
+2024-12-04 10:06:42,445 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.6_ts_ru_macho_melact_noncan_0.2_new.73ae455f-a729-4fac-a626-5654b03c1ef5.gz.
+2024-12-04 10:06:42,445 - INFO - assuming fcidump.6_ts_ru_macho_melact_noncan_0.2_new.73ae455f-a729-4fac-a626-5654b03c1ef5.gz is an FCIDUMP file.
+2024-12-04 10:06:42,456 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,457 - INFO - instance_data_object_uuid 73ae455f-a729-4fac-a626-5654b03c1ef5 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,457 - INFO - parsing ../problem_instances/problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json
+2024-12-04 10:06:42,457 - INFO - problem_instance UUID: 9fbd9b4c-5ea9-4095-af7b-7d4491399e42
+2024-12-04 10:06:42,457 - INFO - problem_instance short name: c2_h4_0
+2024-12-04 10:06:42,457 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:42,457 - INFO - task UUID: 26423f2e-e3e1-4bbb-b2ff-52bdae87d65b...
+2024-12-04 10:06:42,458 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,459 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,459 - INFO - number of supporting files: 2
+2024-12-04 10:06:42,459 - INFO - supporting data file UUID: 40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.
+2024-12-04 10:06:42,459 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h4_cc-pVDZ.40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.gz.
+2024-12-04 10:06:42,459 - INFO - assuming fcidump.c2_h4_cc-pVDZ.40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.gz is an FCIDUMP file.
+2024-12-04 10:06:42,470 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,471 - INFO - instance_data_object_uuid 40035d66-75b8-4b6e-95e5-8b1a3ff1a61d is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,471 - INFO - supporting data file UUID: f563c847-e680-4452-8320-aa3b4e8aa3b7.
+2024-12-04 10:06:42,471 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h4_cc-pVDZ.f563c847-e680-4452-8320-aa3b4e8aa3b7.chk.
+2024-12-04 10:06:42,471 - INFO - assuming c2_h4_cc-pVDZ.f563c847-e680-4452-8320-aa3b4e8aa3b7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:42,471 - INFO - task UUID: 9757b7c2-d420-4ebb-8da7-38238951a5ca...
+2024-12-04 10:06:42,472 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,473 - INFO - number of orbitals:  116
+2024-12-04 10:06:42,473 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:42,473 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:42,473 - INFO - moving on ...
+2024-12-04 10:06:42,473 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
+2024-12-04 10:06:42,473 - INFO - problem_instance UUID: 3d3b9e8a-7842-4ca1-bd82-eddb9804972d
+2024-12-04 10:06:42,473 - INFO - problem_instance short name: planted_solution_0001
+2024-12-04 10:06:42,473 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:42,473 - INFO - task UUID: be3812d3-5975-4736-8a23-96d64e50e66a...
+2024-12-04 10:06:42,474 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,475 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,475 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,475 - INFO - supporting data file UUID: 3add17d8-cb86-4ae5-8474-96d272269d80.
+2024-12-04 10:06:42,475 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz.
+2024-12-04 10:06:42,475 - INFO - assuming fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz is an FCIDUMP file.
+2024-12-04 10:06:42,486 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,486 - INFO - instance_data_object_uuid 3add17d8-cb86-4ae5-8474-96d272269d80 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,486 - INFO - parsing ../problem_instances/problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json
+2024-12-04 10:06:42,486 - INFO - problem_instance UUID: 0c1dfb55-f021-409a-80b1-79c8c2908095
+2024-12-04 10:06:42,487 - INFO - problem_instance short name: si2_h6_0
+2024-12-04 10:06:42,487 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:42,487 - INFO - task UUID: 109f95c5-8561-458c-8f41-72be596b87e6...
+2024-12-04 10:06:42,488 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,488 - INFO - number of orbitals:  66
+2024-12-04 10:06:42,488 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:42,488 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:42,488 - INFO - moving on ...
+2024-12-04 10:06:42,488 - INFO - parsing ../problem_instances/problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json
+2024-12-04 10:06:42,488 - INFO - problem_instance UUID: 892e3341-7186-44c6-9a1a-20f270ddc8b8
+2024-12-04 10:06:42,488 - INFO - problem_instance short name: h_f_0
+2024-12-04 10:06:42,488 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:42,488 - INFO - task UUID: b59bd259-4941-4cec-bca5-e2795c35d8e0...
+2024-12-04 10:06:42,489 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,490 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,490 - INFO - number of supporting files: 2
+2024-12-04 10:06:42,490 - INFO - supporting data file UUID: b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.
+2024-12-04 10:06:42,490 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz.
+2024-12-04 10:06:42,490 - INFO - assuming fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz is an FCIDUMP file.
+2024-12-04 10:06:42,500 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,501 - INFO - instance_data_object_uuid b93a2eeb-79c3-4f98-8919-f5e0aaedcea7 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,501 - INFO - supporting data file UUID: 3bb657ac-2131-4ee7-9859-9e4ff876245a.
+2024-12-04 10:06:42,501 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk.
+2024-12-04 10:06:42,501 - INFO - assuming h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:42,501 - INFO - task UUID: 9e3c577f-a25d-42f5-a809-61dfb63a52de...
+2024-12-04 10:06:42,502 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,502 - INFO - number of orbitals:  85
+2024-12-04 10:06:42,502 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:42,503 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:42,503 - INFO - moving on ...
+2024-12-04 10:06:42,503 - INFO - task UUID: daa86ad6-bda9-4d47-a50d-4ec34801bd82...
+2024-12-04 10:06:42,504 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,504 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,504 - INFO - number of supporting files: 2
+2024-12-04 10:06:42,504 - INFO - supporting data file UUID: 819ffa8e-51ee-4e78-aa07-17686d7a9488.
+2024-12-04 10:06:42,504 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.gz.
+2024-12-04 10:06:42,504 - INFO - assuming fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.gz is an FCIDUMP file.
+2024-12-04 10:06:42,515 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,515 - INFO - instance_data_object_uuid 819ffa8e-51ee-4e78-aa07-17686d7a9488 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,515 - INFO - supporting data file UUID: 7369a736-b751-4ace-a057-7f6a07194ffa.
+2024-12-04 10:06:42,515 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVTZ.7369a736-b751-4ace-a057-7f6a07194ffa.chk.
+2024-12-04 10:06:42,515 - INFO - assuming h_f_cc-pVTZ.7369a736-b751-4ace-a057-7f6a07194ffa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:42,515 - INFO - parsing ../problem_instances/problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json
+2024-12-04 10:06:42,515 - INFO - problem_instance UUID: ea2e13c5-6d80-466e-bd6b-6289e10ed82b
+2024-12-04 10:06:42,516 - INFO - problem_instance short name: h_o_cl_0
+2024-12-04 10:06:42,516 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:42,516 - INFO - task UUID: bd44e482-057d-42c3-a052-cbd952fa8025...
+2024-12-04 10:06:42,517 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,517 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,517 - INFO - number of supporting files: 2
+2024-12-04 10:06:42,517 - INFO - supporting data file UUID: 95dec49b-7d4e-4889-9e31-97e21db7b329.
+2024-12-04 10:06:42,517 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz.
+2024-12-04 10:06:42,517 - INFO - assuming fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz is an FCIDUMP file.
+2024-12-04 10:06:42,528 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,528 - INFO - instance_data_object_uuid 95dec49b-7d4e-4889-9e31-97e21db7b329 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,528 - INFO - supporting data file UUID: aa593c42-1dff-4302-b3f6-85eb6945f108.
+2024-12-04 10:06:42,529 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk.
+2024-12-04 10:06:42,529 - INFO - assuming h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:42,529 - INFO - task UUID: fea4b4a2-64a1-45c3-a760-83aec702bdca...
+2024-12-04 10:06:42,530 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,530 - INFO - number of orbitals:  78
+2024-12-04 10:06:42,530 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:42,530 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:42,530 - INFO - moving on ...
+2024-12-04 10:06:42,530 - INFO - parsing ../problem_instances/problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json
+2024-12-04 10:06:42,530 - INFO - problem_instance UUID: 0ca102a7-dad4-4d42-8c73-9acfa45378d7
+2024-12-04 10:06:42,530 - INFO - problem_instance short name: c2_h2_0
+2024-12-04 10:06:42,530 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:42,530 - INFO - task UUID: 2761e36e-f001-42af-8086-f507b5643ec8...
+2024-12-04 10:06:42,532 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,532 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,532 - INFO - number of supporting files: 2
+2024-12-04 10:06:42,532 - INFO - supporting data file UUID: 5b507b3d-b6fc-4e13-9586-06113819d99f.
+2024-12-04 10:06:42,532 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz.
+2024-12-04 10:06:42,532 - INFO - assuming fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz is an FCIDUMP file.
+2024-12-04 10:06:42,542 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,543 - INFO - instance_data_object_uuid 5b507b3d-b6fc-4e13-9586-06113819d99f is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,543 - INFO - supporting data file UUID: 7d37092e-ec2a-4cc0-b18a-211e358f2a3d.
+2024-12-04 10:06:42,543 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk.
+2024-12-04 10:06:42,543 - INFO - assuming c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:42,543 - INFO - task UUID: b1352b0c-aa96-4f58-a0e2-356d3c43c8a1...
+2024-12-04 10:06:42,544 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,544 - INFO - number of orbitals:  88
+2024-12-04 10:06:42,545 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:42,545 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:42,545 - INFO - moving on ...
+2024-12-04 10:06:42,545 - INFO - parsing ../problem_instances/problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json
+2024-12-04 10:06:42,545 - INFO - problem_instance UUID: 05abb33d-ecea-406f-8832-31a814b26dfd
+2024-12-04 10:06:42,545 - INFO - problem_instance short name: Fe_0
+2024-12-04 10:06:42,545 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:42,545 - INFO - task UUID: 5b8f4746-a08b-4ec5-92e2-ce55cc2fdb75...
+2024-12-04 10:06:42,546 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,546 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,546 - INFO - number of supporting files: 2
+2024-12-04 10:06:42,546 - INFO - supporting data file UUID: 133ec573-3d06-4582-b2f5-8afe8be8dbe3.
+2024-12-04 10:06:42,546 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe0_vdz.133ec573-3d06-4582-b2f5-8afe8be8dbe3.gz.
+2024-12-04 10:06:42,546 - INFO - assuming fcidump.Fe0_vdz.133ec573-3d06-4582-b2f5-8afe8be8dbe3.gz is an FCIDUMP file.
+2024-12-04 10:06:42,557 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,557 - INFO - instance_data_object_uuid 133ec573-3d06-4582-b2f5-8afe8be8dbe3 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,557 - INFO - supporting data file UUID: 6644ed13-743e-4f98-8ab9-6c2abf88d032.
+2024-12-04 10:06:42,557 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Fe0_vdz.6644ed13-743e-4f98-8ab9-6c2abf88d032.chk.
+2024-12-04 10:06:42,557 - INFO - assuming Fe0_vdz.6644ed13-743e-4f98-8ab9-6c2abf88d032.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:42,557 - INFO - task UUID: c63f5f9b-ee73-4887-949b-dd1e74c31874...
+2024-12-04 10:06:42,559 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,559 - INFO - number of orbitals:  88
+2024-12-04 10:06:42,559 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:42,559 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:42,559 - INFO - moving on ...
+2024-12-04 10:06:42,559 - INFO - parsing ../problem_instances/problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json
+2024-12-04 10:06:42,559 - INFO - problem_instance UUID: d5c7ab73-dfc1-499e-9027-601476004107
+2024-12-04 10:06:42,559 - INFO - problem_instance short name: Cu_1
+2024-12-04 10:06:42,559 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:42,559 - INFO - task UUID: 5f5fee92-5821-4d38-a54a-d204660f205f...
+2024-12-04 10:06:42,560 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,561 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,561 - INFO - number of supporting files: 2
+2024-12-04 10:06:42,561 - INFO - supporting data file UUID: 6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.
+2024-12-04 10:06:42,561 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu1_vdz.6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.gz.
+2024-12-04 10:06:42,561 - INFO - assuming fcidump.Cu1_vdz.6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.gz is an FCIDUMP file.
+2024-12-04 10:06:42,571 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,572 - INFO - instance_data_object_uuid 6facf2d4-6cb3-49b6-8b66-3bd21c1461ec is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,572 - INFO - supporting data file UUID: 36737c9f-2f69-4963-91a1-daf7a2a3fcfd.
+2024-12-04 10:06:42,572 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cu1_vdz.36737c9f-2f69-4963-91a1-daf7a2a3fcfd.chk.
+2024-12-04 10:06:42,572 - INFO - assuming Cu1_vdz.36737c9f-2f69-4963-91a1-daf7a2a3fcfd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:42,572 - INFO - task UUID: 1c7f5399-8982-4daf-81a5-7cef4e4588cc...
+2024-12-04 10:06:42,573 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,573 - INFO - number of orbitals:  88
+2024-12-04 10:06:42,573 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:42,573 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:42,574 - INFO - moving on ...
+2024-12-04 10:06:42,574 - INFO - parsing ../problem_instances/problem_instance.cr_dimer.8ed1a800-a4c6-4bff-a6de-cb220554c42f.json
+2024-12-04 10:06:42,574 - INFO - problem_instance UUID: 8ed1a800-a4c6-4bff-a6de-cb220554c42f
+2024-12-04 10:06:42,574 - INFO - problem_instance short name: cr_dimer
+2024-12-04 10:06:42,574 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-04 10:06:42,574 - INFO - task UUID: 9030e9c9-0323-413c-a98e-aba16b180ba7...
+2024-12-04 10:06:42,574 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,574 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,574 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,575 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,576 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,576 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,576 - INFO - supporting data file UUID: 3092dd74-660d-4c7a-9d43-16d1436e084b.
+2024-12-04 10:06:42,576 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz.
+2024-12-04 10:06:42,576 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz is an FCIDUMP file.
+2024-12-04 10:06:42,586 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,587 - INFO - instance_data_object_uuid 3092dd74-660d-4c7a-9d43-16d1436e084b is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,587 - INFO - task UUID: c7c653b0-4440-4a36-a66b-8b81a9a351c7...
+2024-12-04 10:06:42,587 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,587 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,587 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,588 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,589 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,589 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,589 - INFO - supporting data file UUID: 96843098-e69d-4d1f-8a88-5b24826f7390.
+2024-12-04 10:06:42,589 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz.
+2024-12-04 10:06:42,589 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz is an FCIDUMP file.
+2024-12-04 10:06:42,600 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,600 - INFO - instance_data_object_uuid 96843098-e69d-4d1f-8a88-5b24826f7390 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,600 - INFO - task UUID: 82f35801-6276-4090-a9aa-b821d94708d4...
+2024-12-04 10:06:42,600 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,600 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,600 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,601 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,602 - INFO - number of orbitals:  68
+2024-12-04 10:06:42,602 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:42,602 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:42,602 - INFO - moving on ...
+2024-12-04 10:06:42,602 - INFO - task UUID: 362386c9-f0c2-483e-a64d-52208ab9bbc1...
+2024-12-04 10:06:42,602 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,602 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,602 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,604 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,604 - INFO - number of orbitals:  76
+2024-12-04 10:06:42,604 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:42,604 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:42,604 - INFO - moving on ...
+2024-12-04 10:06:42,604 - INFO - task UUID: 61ad4cfe-b057-4dd8-bd06-ed56347745c1...
+2024-12-04 10:06:42,604 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,604 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,604 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,605 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,606 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,606 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,606 - INFO - supporting data file UUID: cdf017c4-7c30-4274-9567-f5e55a6ba857.
+2024-12-04 10:06:42,606 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz.
+2024-12-04 10:06:42,606 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz is an FCIDUMP file.
+2024-12-04 10:06:42,617 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,617 - INFO - instance_data_object_uuid cdf017c4-7c30-4274-9567-f5e55a6ba857 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,617 - INFO - task UUID: fc25a232-d249-4e1c-a9ec-360cab33f779...
+2024-12-04 10:06:42,617 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,617 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,617 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,618 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,619 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,619 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,619 - INFO - supporting data file UUID: d9341cde-90e8-4d1e-beb2-4e40246d31ce.
+2024-12-04 10:06:42,619 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz.
+2024-12-04 10:06:42,619 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz is an FCIDUMP file.
+2024-12-04 10:06:42,630 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,630 - INFO - instance_data_object_uuid d9341cde-90e8-4d1e-beb2-4e40246d31ce is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,630 - INFO - task UUID: b99ec02f-b46a-43fe-8a87-1b3286e072d8...
+2024-12-04 10:06:42,630 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,630 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,630 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,632 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,632 - INFO - number of orbitals:  68
+2024-12-04 10:06:42,632 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:42,632 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:42,632 - INFO - moving on ...
+2024-12-04 10:06:42,632 - INFO - task UUID: 8874bf11-f594-41df-b8a0-d2a7441904a1...
+2024-12-04 10:06:42,632 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,633 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,633 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,634 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,634 - INFO - number of orbitals:  76
+2024-12-04 10:06:42,634 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:42,634 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:42,634 - INFO - moving on ...
+2024-12-04 10:06:42,634 - INFO - task UUID: 202e6184-1e7d-4c02-a82a-f588b6abf809...
+2024-12-04 10:06:42,634 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,635 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,635 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,636 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,636 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,636 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,636 - INFO - supporting data file UUID: 67acc90d-1a9e-49a7-98a1-8ca643dca272.
+2024-12-04 10:06:42,636 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz.
+2024-12-04 10:06:42,636 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz is an FCIDUMP file.
+2024-12-04 10:06:42,647 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,647 - INFO - instance_data_object_uuid 67acc90d-1a9e-49a7-98a1-8ca643dca272 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,647 - INFO - task UUID: 7c8f0a36-cda5-4b33-bb46-4e58a15b37a1...
+2024-12-04 10:06:42,647 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,648 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,648 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,649 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,649 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,649 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,650 - INFO - supporting data file UUID: 01d526fb-276e-4369-85d4-66a553a1d02e.
+2024-12-04 10:06:42,650 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz.
+2024-12-04 10:06:42,650 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz is an FCIDUMP file.
+2024-12-04 10:06:42,660 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,661 - INFO - instance_data_object_uuid 01d526fb-276e-4369-85d4-66a553a1d02e is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,661 - INFO - task UUID: cbab5937-5e2f-4f3f-819e-ede8b66d7238...
+2024-12-04 10:06:42,661 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,661 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,661 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,662 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,663 - INFO - number of orbitals:  68
+2024-12-04 10:06:42,663 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:42,663 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:42,663 - INFO - moving on ...
+2024-12-04 10:06:42,663 - INFO - task UUID: c28e09e1-5983-42f7-9ecb-b271438ebcc8...
+2024-12-04 10:06:42,663 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,663 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,663 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,664 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,665 - INFO - number of orbitals:  76
+2024-12-04 10:06:42,665 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:42,665 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:42,665 - INFO - moving on ...
+2024-12-04 10:06:42,665 - INFO - parsing ../problem_instances/problem_instance.benzene.f377cc27-366a-45af-b45a-c8478e4b6199.json
+2024-12-04 10:06:42,665 - INFO - problem_instance UUID: f377cc27-366a-45af-b45a-c8478e4b6199
+2024-12-04 10:06:42,665 - INFO - problem_instance short name: benzene
+2024-12-04 10:06:42,665 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:42,665 - INFO - task UUID: b86457a4-abf4-43c9-9c08-2397e95b7c0f...
+2024-12-04 10:06:42,665 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,666 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,666 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,667 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,667 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,667 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,667 - INFO - supporting data file UUID: 4c655f65-1899-469c-975a-a3caec750697.
+2024-12-04 10:06:42,667 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz.
+2024-12-04 10:06:42,667 - INFO - assuming FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz is an FCIDUMP file.
+2024-12-04 10:06:42,678 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,678 - INFO - instance_data_object_uuid 4c655f65-1899-469c-975a-a3caec750697 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,678 - INFO - task UUID: 7148b36a-0571-4a41-9239-19a97339f68a...
+2024-12-04 10:06:42,678 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,678 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,678 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,680 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,680 - INFO - number of orbitals:  108
+2024-12-04 10:06:42,680 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:42,680 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:42,680 - INFO - moving on ...
+2024-12-04 10:06:42,680 - INFO - parsing ../problem_instances/problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json
+2024-12-04 10:06:42,681 - INFO - problem_instance UUID: e0f6ed02-6502-454b-bf2c-e7994e0510f4
+2024-12-04 10:06:42,681 - INFO - problem_instance short name: c_h4_0
+2024-12-04 10:06:42,681 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:42,681 - INFO - task UUID: 443371ce-c80d-450d-b281-ac1c4d5ecc4d...
+2024-12-04 10:06:42,682 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,682 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,682 - INFO - number of supporting files: 2
+2024-12-04 10:06:42,682 - INFO - supporting data file UUID: a7321b5d-4730-4ace-9ff8-734ec07f3fef.
+2024-12-04 10:06:42,682 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz.
+2024-12-04 10:06:42,682 - INFO - assuming fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz is an FCIDUMP file.
+2024-12-04 10:06:42,693 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,693 - INFO - instance_data_object_uuid a7321b5d-4730-4ace-9ff8-734ec07f3fef is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,693 - INFO - supporting data file UUID: 02b1e2b3-66f7-4004-9f27-94d407ab51e1.
+2024-12-04 10:06:42,693 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk.
+2024-12-04 10:06:42,693 - INFO - assuming c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:42,693 - INFO - task UUID: f936469c-1d1e-4295-a006-84a778c1714c...
+2024-12-04 10:06:42,694 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,694 - INFO - number of orbitals:  86
+2024-12-04 10:06:42,695 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:42,695 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:42,695 - INFO - moving on ...
+2024-12-04 10:06:42,695 - INFO - parsing ../problem_instances/problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json
+2024-12-04 10:06:42,695 - INFO - problem_instance UUID: 8846a90e-96cb-4bc3-ad06-5388212f728e
+2024-12-04 10:06:42,695 - INFO - problem_instance short name: h_c_n_0
+2024-12-04 10:06:42,695 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:42,695 - INFO - task UUID: 94db0c2c-89f6-4c3d-b886-a3a6a2bdad1d...
+2024-12-04 10:06:42,696 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,696 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,696 - INFO - number of supporting files: 2
+2024-12-04 10:06:42,696 - INFO - supporting data file UUID: 8ab023ed-7cdf-49e6-87d9-369a13f2ac82.
+2024-12-04 10:06:42,696 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz.
+2024-12-04 10:06:42,696 - INFO - assuming fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz is an FCIDUMP file.
+2024-12-04 10:06:42,707 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,707 - INFO - instance_data_object_uuid 8ab023ed-7cdf-49e6-87d9-369a13f2ac82 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,707 - INFO - supporting data file UUID: 46053168-a236-4e18-a305-965bdce3e019.
+2024-12-04 10:06:42,707 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk.
+2024-12-04 10:06:42,707 - INFO - assuming h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:42,707 - INFO - task UUID: c5ef4702-fc8d-4168-b594-8d5872fdb523...
+2024-12-04 10:06:42,709 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,709 - INFO - number of orbitals:  74
+2024-12-04 10:06:42,709 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:42,709 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:42,709 - INFO - moving on ...
+2024-12-04 10:06:42,709 - INFO - parsing ../problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json
+2024-12-04 10:06:42,709 - INFO - problem_instance UUID: 379781b8-5732-492e-9fca-6fad3fc3692a
+2024-12-04 10:06:42,709 - INFO - problem_instance short name: c_h3_cl_0
+2024-12-04 10:06:42,709 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:42,709 - INFO - task UUID: 0667179a-19eb-44b9-a544-dae8793fdc3f...
+2024-12-04 10:06:42,710 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,710 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,710 - INFO - number of supporting files: 2
+2024-12-04 10:06:42,710 - INFO - supporting data file UUID: 80298b55-8915-462f-8f20-e4332c94ed41.
+2024-12-04 10:06:42,710 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h3_cl_cc-pVDZ.80298b55-8915-462f-8f20-e4332c94ed41.gz.
+2024-12-04 10:06:42,711 - INFO - assuming fcidump.c_h3_cl_cc-pVDZ.80298b55-8915-462f-8f20-e4332c94ed41.gz is an FCIDUMP file.
+2024-12-04 10:06:42,721 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,721 - INFO - instance_data_object_uuid 80298b55-8915-462f-8f20-e4332c94ed41 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,721 - INFO - supporting data file UUID: a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.
+2024-12-04 10:06:42,721 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h3_cl_cc-pVDZ.a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.chk.
+2024-12-04 10:06:42,721 - INFO - assuming c_h3_cl_cc-pVDZ.a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:42,721 - INFO - task UUID: ae315bef-f3c6-4c84-93c5-0d8ab510ece3...
+2024-12-04 10:06:42,722 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,723 - INFO - number of orbitals:  106
+2024-12-04 10:06:42,723 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:42,723 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:42,723 - INFO - moving on ...
+2024-12-04 10:06:42,723 - INFO - parsing ../problem_instances/problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
+2024-12-04 10:06:42,723 - INFO - problem_instance UUID: a8895776-3583-4884-fbc7-d6f9df21a7ac
+2024-12-04 10:06:42,723 - INFO - problem_instance short name: fe_red
+2024-12-04 10:06:42,723 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-04 10:06:42,723 - INFO - task UUID: 4970c526-817f-4c04-8d7e-797526d5948d...
+2024-12-04 10:06:42,723 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,723 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,723 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,724 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,725 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,725 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,725 - INFO - supporting data file UUID: 79e71b3e-6364-4972-b4b3-07841fa8ba97.
+2024-12-04 10:06:42,725 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.gz.
+2024-12-04 10:06:42,725 - INFO - assuming fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.gz is an FCIDUMP file.
+2024-12-04 10:06:42,736 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,736 - INFO - instance_data_object_uuid 79e71b3e-6364-4972-b4b3-07841fa8ba97 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,736 - INFO - task UUID: d27fb590-4e90-4d5a-bdb8-37fbf22f528b...
+2024-12-04 10:06:42,736 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,736 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,736 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,737 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,738 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,738 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,738 - INFO - supporting data file UUID: e8f72c80-2fde-4bdc-ac1e-07220942f1c2.
+2024-12-04 10:06:42,738 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.51_6acme_0.2_old.e8f72c80-2fde-4bdc-ac1e-07220942f1c2.gz.
+2024-12-04 10:06:42,738 - INFO - assuming fcidump.51_6acme_0.2_old.e8f72c80-2fde-4bdc-ac1e-07220942f1c2.gz is an FCIDUMP file.
+2024-12-04 10:06:42,749 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,749 - INFO - instance_data_object_uuid e8f72c80-2fde-4bdc-ac1e-07220942f1c2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,749 - INFO - task UUID: a7cd2501-2f67-4fcd-b428-f6620f3596fe...
+2024-12-04 10:06:42,749 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,749 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,749 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,750 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,751 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,751 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,751 - INFO - supporting data file UUID: 4854c3ff-b3ce-462b-ab8e-0b132cd880d0.
+2024-12-04 10:06:42,751 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.52_6acme_0.2_old.4854c3ff-b3ce-462b-ab8e-0b132cd880d0.gz.
+2024-12-04 10:06:42,751 - INFO - assuming fcidump.52_6acme_0.2_old.4854c3ff-b3ce-462b-ab8e-0b132cd880d0.gz is an FCIDUMP file.
+2024-12-04 10:06:42,762 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,762 - INFO - instance_data_object_uuid 4854c3ff-b3ce-462b-ab8e-0b132cd880d0 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,762 - INFO - task UUID: d3bcc63c-57ad-4346-8290-e36447186440...
+2024-12-04 10:06:42,762 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,763 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,763 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,764 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,764 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,764 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,764 - INFO - supporting data file UUID: 379a0693-4ac3-4ff0-be33-7be3f6cad84f.
+2024-12-04 10:06:42,764 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.gz.
+2024-12-04 10:06:42,765 - INFO - assuming fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.gz is an FCIDUMP file.
+2024-12-04 10:06:42,775 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,775 - INFO - instance_data_object_uuid 379a0693-4ac3-4ff0-be33-7be3f6cad84f is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,775 - INFO - task UUID: 41907f9f-923d-49e3-80a9-519962110ae7...
+2024-12-04 10:06:42,775 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,776 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,776 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,777 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,777 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,777 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,777 - INFO - supporting data file UUID: 22ab7092-61bb-401f-ac43-912ec10ea48b.
+2024-12-04 10:06:42,777 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.54_ts56_0.2_old.22ab7092-61bb-401f-ac43-912ec10ea48b.gz.
+2024-12-04 10:06:42,778 - INFO - assuming fcidump.54_ts56_0.2_old.22ab7092-61bb-401f-ac43-912ec10ea48b.gz is an FCIDUMP file.
+2024-12-04 10:06:42,788 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,788 - INFO - instance_data_object_uuid 22ab7092-61bb-401f-ac43-912ec10ea48b is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,788 - INFO - task UUID: ad9ceeaf-d7be-46b7-95a9-15bfd33f5022...
+2024-12-04 10:06:42,788 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,788 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,788 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,790 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,790 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,790 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,790 - INFO - supporting data file UUID: 8a8780b0-a0ba-4b7e-9847-589302123e86.
+2024-12-04 10:06:42,790 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.55_ts56_0.2_old.8a8780b0-a0ba-4b7e-9847-589302123e86.gz.
+2024-12-04 10:06:42,790 - INFO - assuming fcidump.55_ts56_0.2_old.8a8780b0-a0ba-4b7e-9847-589302123e86.gz is an FCIDUMP file.
+2024-12-04 10:06:42,801 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,801 - INFO - instance_data_object_uuid 8a8780b0-a0ba-4b7e-9847-589302123e86 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,801 - INFO - task UUID: adecdd92-73c7-416d-90da-b7a3da7ed50b...
+2024-12-04 10:06:42,801 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,801 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,801 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,803 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,803 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,803 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,803 - INFO - supporting data file UUID: e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.
+2024-12-04 10:06:42,803 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.gz.
+2024-12-04 10:06:42,803 - INFO - assuming fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.gz is an FCIDUMP file.
+2024-12-04 10:06:42,814 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,814 - INFO - instance_data_object_uuid e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,814 - INFO - task UUID: 03c70feb-49b8-4113-831a-05e3ae55c66b...
+2024-12-04 10:06:42,814 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,815 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,815 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,816 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,817 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,817 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,817 - INFO - supporting data file UUID: eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.
+2024-12-04 10:06:42,817 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.57_5_0.2_old.eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.gz.
+2024-12-04 10:06:42,817 - INFO - assuming fcidump.57_5_0.2_old.eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.gz is an FCIDUMP file.
+2024-12-04 10:06:42,827 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,827 - INFO - instance_data_object_uuid eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,828 - INFO - task UUID: 0e936335-6370-4587-92f0-02eafaf650ed...
+2024-12-04 10:06:42,828 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,828 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,828 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,829 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,830 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,830 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,830 - INFO - supporting data file UUID: 5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.
+2024-12-04 10:06:42,830 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.58_5_0.2_old.5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.gz.
+2024-12-04 10:06:42,830 - INFO - assuming fcidump.58_5_0.2_old.5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.gz is an FCIDUMP file.
+2024-12-04 10:06:42,841 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,841 - INFO - instance_data_object_uuid 5f3178b5-0ad3-469a-ae08-e9ecdc637ed3 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,841 - INFO - parsing ../problem_instances/problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
+2024-12-04 10:06:42,842 - INFO - problem_instance UUID: 8a3787cc-d3d0-42a8-d9a9-7de2aed45208
+2024-12-04 10:06:42,842 - INFO - problem_instance short name: mo_n2_pincer
+2024-12-04 10:06:42,842 - INFO - contains 16 associated tasks (Hamiltonians).
+2024-12-04 10:06:42,842 - INFO - task UUID: aaae8d93-cb88-41ee-8f11-c70cc9b0d7fb...
+2024-12-04 10:06:42,842 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,842 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,842 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,843 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,844 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,844 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,844 - INFO - supporting data file UUID: 4476d0ff-9618-4774-9619-e3f223249cea.
+2024-12-04 10:06:42,844 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.16_ts_1over4a_noncan_0.2_new.4476d0ff-9618-4774-9619-e3f223249cea.gz.
+2024-12-04 10:06:42,844 - INFO - assuming fcidump.16_ts_1over4a_noncan_0.2_new.4476d0ff-9618-4774-9619-e3f223249cea.gz is an FCIDUMP file.
+2024-12-04 10:06:42,855 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,855 - INFO - instance_data_object_uuid 4476d0ff-9618-4774-9619-e3f223249cea is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,855 - INFO - task UUID: 5547bb48-fac6-4426-91ad-c4853ce421aa...
+2024-12-04 10:06:42,855 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,855 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,855 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,856 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,857 - INFO - number of orbitals:  70
+2024-12-04 10:06:42,857 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:42,857 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:42,857 - INFO - moving on ...
+2024-12-04 10:06:42,857 - INFO - task UUID: db75bf65-181b-40c2-b978-26453437c2b0...
+2024-12-04 10:06:42,857 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,857 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,857 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,858 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,859 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,859 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,859 - INFO - supporting data file UUID: f6516937-6182-4dae-a39c-f94c0d72bf70.
+2024-12-04 10:06:42,859 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.18_I_noncan_0.2_new.f6516937-6182-4dae-a39c-f94c0d72bf70.gz.
+2024-12-04 10:06:42,859 - INFO - assuming fcidump.18_I_noncan_0.2_new.f6516937-6182-4dae-a39c-f94c0d72bf70.gz is an FCIDUMP file.
+2024-12-04 10:06:42,870 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,870 - INFO - instance_data_object_uuid f6516937-6182-4dae-a39c-f94c0d72bf70 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,870 - INFO - task UUID: ab482d50-9a85-48d9-aa17-83dcbb38614b...
+2024-12-04 10:06:42,870 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,870 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,870 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,872 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,872 - INFO - number of orbitals:  69
+2024-12-04 10:06:42,872 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:42,872 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:42,872 - INFO - moving on ...
+2024-12-04 10:06:42,872 - INFO - task UUID: b628f4be-582f-4f23-96eb-c8b9e0005e4a...
+2024-12-04 10:06:42,872 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,872 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,872 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,873 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,874 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,874 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,874 - INFO - supporting data file UUID: 3527a125-6e74-4df9-a9ac-ebba7d8b84ff.
+2024-12-04 10:06:42,874 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz.
+2024-12-04 10:06:42,874 - INFO - assuming fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz is an FCIDUMP file.
+2024-12-04 10:06:42,885 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,885 - INFO - instance_data_object_uuid 3527a125-6e74-4df9-a9ac-ebba7d8b84ff is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,885 - INFO - task UUID: c436c481-00d1-49ec-8d0e-0a5e83a8df19...
+2024-12-04 10:06:42,885 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,885 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,885 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,886 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,887 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,887 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,887 - INFO - supporting data file UUID: 7fc6d81a-8e1c-436f-ade2-93aed1dfee42.
+2024-12-04 10:06:42,887 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz.
+2024-12-04 10:06:42,887 - INFO - assuming fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz is an FCIDUMP file.
+2024-12-04 10:06:42,898 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,898 - INFO - instance_data_object_uuid 7fc6d81a-8e1c-436f-ade2-93aed1dfee42 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,898 - INFO - task UUID: 349e9cbe-d675-411f-b6b8-be846c27902c...
+2024-12-04 10:06:42,898 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,898 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,898 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,899 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,900 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,900 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,900 - INFO - supporting data file UUID: 2e1dab84-5b1a-4521-8d36-78117ab88bbd.
+2024-12-04 10:06:42,900 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.22_pc-_noncan_0.2_new.2e1dab84-5b1a-4521-8d36-78117ab88bbd.gz.
+2024-12-04 10:06:42,900 - INFO - assuming fcidump.22_pc-_noncan_0.2_new.2e1dab84-5b1a-4521-8d36-78117ab88bbd.gz is an FCIDUMP file.
+2024-12-04 10:06:42,911 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,911 - INFO - instance_data_object_uuid 2e1dab84-5b1a-4521-8d36-78117ab88bbd is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,911 - INFO - task UUID: 3eccbccf-e84a-44b9-b775-cef772cd84f0...
+2024-12-04 10:06:42,911 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,911 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,911 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,913 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,913 - INFO - number of orbitals:  69
+2024-12-04 10:06:42,913 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:42,913 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:42,913 - INFO - moving on ...
+2024-12-04 10:06:42,913 - INFO - task UUID: 4c240146-6b8b-4fa5-88e4-41cbd39c8ac3...
+2024-12-04 10:06:42,913 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,914 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,914 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,915 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,915 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,915 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,915 - INFO - supporting data file UUID: b96f67e6-fafe-4ccd-ac6f-67afb52f3835.
+2024-12-04 10:06:42,915 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz.
+2024-12-04 10:06:42,915 - INFO - assuming fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz is an FCIDUMP file.
+2024-12-04 10:06:42,926 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,926 - INFO - instance_data_object_uuid b96f67e6-fafe-4ccd-ac6f-67afb52f3835 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,926 - INFO - task UUID: c582e543-075c-4fa1-b189-5e7455286d82...
+2024-12-04 10:06:42,927 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,927 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,927 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,928 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,929 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,929 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,929 - INFO - supporting data file UUID: 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.
+2024-12-04 10:06:42,929 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz.
+2024-12-04 10:06:42,929 - INFO - assuming fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz is an FCIDUMP file.
+2024-12-04 10:06:42,940 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,940 - INFO - instance_data_object_uuid 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,940 - INFO - task UUID: 3fa3940d-8a68-44ae-9223-7346404651e6...
+2024-12-04 10:06:42,940 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,940 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,940 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,941 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,942 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,942 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,942 - INFO - supporting data file UUID: bed1771c-394c-44e6-93e3-ca41732326d2.
+2024-12-04 10:06:42,942 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz.
+2024-12-04 10:06:42,942 - INFO - assuming fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz is an FCIDUMP file.
+2024-12-04 10:06:42,953 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,954 - INFO - instance_data_object_uuid bed1771c-394c-44e6-93e3-ca41732326d2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,954 - INFO - task UUID: eadd62e9-ee3d-4193-94de-7735a529edce...
+2024-12-04 10:06:42,954 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,954 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,954 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,955 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,956 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,956 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,956 - INFO - supporting data file UUID: 98016425-092d-41a4-b397-9b4b237c582a.
+2024-12-04 10:06:42,956 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz.
+2024-12-04 10:06:42,956 - INFO - assuming fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz is an FCIDUMP file.
+2024-12-04 10:06:42,967 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,968 - INFO - instance_data_object_uuid 98016425-092d-41a4-b397-9b4b237c582a is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,968 - INFO - task UUID: b900c4a3-fe87-4df7-96b7-2767ccdc1d56...
+2024-12-04 10:06:42,968 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,968 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,968 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,969 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,970 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,970 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,970 - INFO - supporting data file UUID: e03635b0-a537-4a58-9f3e-c7114715e47d.
+2024-12-04 10:06:42,970 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz.
+2024-12-04 10:06:42,970 - INFO - assuming fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz is an FCIDUMP file.
+2024-12-04 10:06:42,980 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,981 - INFO - instance_data_object_uuid e03635b0-a537-4a58-9f3e-c7114715e47d is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,981 - INFO - task UUID: 7fc4c1d7-3469-40a3-9cd8-4354b6acf01d...
+2024-12-04 10:06:42,981 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,981 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,981 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,982 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,983 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,983 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,983 - INFO - supporting data file UUID: f7797f63-30ab-40e0-8ca6-042c9aa932b4.
+2024-12-04 10:06:42,983 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz.
+2024-12-04 10:06:42,983 - INFO - assuming fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz is an FCIDUMP file.
+2024-12-04 10:06:42,994 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:42,994 - INFO - instance_data_object_uuid f7797f63-30ab-40e0-8ca6-042c9aa932b4 is already in the feature database.  Skipping it!
+2024-12-04 10:06:42,994 - INFO - task UUID: 09b81c3d-aee1-4bc3-98ce-a72da477b108...
+2024-12-04 10:06:42,994 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:42,994 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:42,994 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:42,995 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:42,996 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:42,996 - INFO - number of supporting files: 1
+2024-12-04 10:06:42,996 - INFO - supporting data file UUID: e701d53e-63fe-47f1-b727-39457c9207e6.
+2024-12-04 10:06:42,996 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz.
+2024-12-04 10:06:42,996 - INFO - assuming fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz is an FCIDUMP file.
+2024-12-04 10:06:43,007 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:43,007 - INFO - instance_data_object_uuid e701d53e-63fe-47f1-b727-39457c9207e6 is already in the feature database.  Skipping it!
+2024-12-04 10:06:43,007 - INFO - task UUID: 87d59f7c-e397-42dc-aa6e-00200d8697aa...
+2024-12-04 10:06:43,007 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:43,007 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:43,007 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:43,009 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:43,009 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:43,009 - INFO - number of supporting files: 1
+2024-12-04 10:06:43,009 - INFO - supporting data file UUID: 21abd0b3-b2cb-4a8a-812e-a8706542f429.
+2024-12-04 10:06:43,009 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz.
+2024-12-04 10:06:43,010 - INFO - assuming fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz is an FCIDUMP file.
+2024-12-04 10:06:43,020 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:43,020 - INFO - instance_data_object_uuid 21abd0b3-b2cb-4a8a-812e-a8706542f429 is already in the feature database.  Skipping it!
+2024-12-04 10:06:43,020 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
+2024-12-04 10:06:43,021 - INFO - problem_instance UUID: 8db449b1-265b-4a66-b965-a2b4833a88d1
+2024-12-04 10:06:43,021 - INFO - problem_instance short name: planted_solution_0009
+2024-12-04 10:06:43,021 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:43,021 - INFO - task UUID: 8f373cb0-952d-48c6-a871-8a10e52e7c19...
+2024-12-04 10:06:43,022 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:43,022 - INFO - number of orbitals:  69
+2024-12-04 10:06:43,022 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:43,022 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:43,022 - INFO - moving on ...
+2024-12-04 10:06:43,022 - INFO - parsing ../problem_instances/problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json
+2024-12-04 10:06:43,022 - INFO - problem_instance UUID: 6d355019-13aa-41fc-a530-31d5f968ba22
+2024-12-04 10:06:43,022 - INFO - problem_instance short name: li_h_0
+2024-12-04 10:06:43,023 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 10:06:43,023 - INFO - task UUID: 92917287-d937-410c-bb70-c1f34224fab7...
+2024-12-04 10:06:43,024 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:43,024 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:43,024 - INFO - number of supporting files: 2
+2024-12-04 10:06:43,024 - INFO - supporting data file UUID: 9c6f0876-5690-4391-a98c-0347d111257e.
+2024-12-04 10:06:43,024 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz.
+2024-12-04 10:06:43,024 - INFO - assuming fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz is an FCIDUMP file.
+2024-12-04 10:06:43,034 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:43,034 - INFO - instance_data_object_uuid 9c6f0876-5690-4391-a98c-0347d111257e is already in the feature database.  Skipping it!
+2024-12-04 10:06:43,034 - INFO - supporting data file UUID: 0be93350-ebd5-4fd0-bbbe-029a7cc7681b.
+2024-12-04 10:06:43,035 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk.
+2024-12-04 10:06:43,035 - INFO - assuming li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:43,035 - INFO - task UUID: 13b4bdcc-1cef-419a-92b1-156febff71d4...
+2024-12-04 10:06:43,036 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:43,036 - INFO - number of orbitals:  85
+2024-12-04 10:06:43,036 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:43,036 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:43,036 - INFO - moving on ...
+2024-12-04 10:06:43,036 - INFO - task UUID: d15db194-aa2d-4de9-8f86-fcffeb82f38b...
+2024-12-04 10:06:43,037 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:43,037 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:43,038 - INFO - number of supporting files: 2
+2024-12-04 10:06:43,038 - INFO - supporting data file UUID: 02d12f52-ff42-4adf-99b9-acada93cb96b.
+2024-12-04 10:06:43,038 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.gz.
+2024-12-04 10:06:43,038 - INFO - assuming fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.gz is an FCIDUMP file.
+2024-12-04 10:06:43,048 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:43,048 - INFO - instance_data_object_uuid 02d12f52-ff42-4adf-99b9-acada93cb96b is already in the feature database.  Skipping it!
+2024-12-04 10:06:43,048 - INFO - supporting data file UUID: 17337d1b-d2a5-4121-bf4a-d7236edd5c05.
+2024-12-04 10:06:43,049 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVTZ.17337d1b-d2a5-4121-bf4a-d7236edd5c05.chk.
+2024-12-04 10:06:43,049 - INFO - assuming li_h_cc-pVTZ.17337d1b-d2a5-4121-bf4a-d7236edd5c05.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:43,049 - INFO - parsing ../problem_instances/problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json
+2024-12-04 10:06:43,049 - INFO - problem_instance UUID: 9823b0dd-87b6-4793-9741-e8cbcf2b50c0
+2024-12-04 10:06:43,049 - INFO - problem_instance short name: Ti_1
+2024-12-04 10:06:43,049 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:43,049 - INFO - task UUID: 2cd76a23-0514-458a-b588-94e2d10564d3...
+2024-12-04 10:06:43,050 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:43,050 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:43,050 - INFO - number of supporting files: 2
+2024-12-04 10:06:43,050 - INFO - supporting data file UUID: 760e312c-9982-486d-b50e-d9acb003aedc.
+2024-12-04 10:06:43,050 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti1_vdz.760e312c-9982-486d-b50e-d9acb003aedc.gz.
+2024-12-04 10:06:43,050 - INFO - assuming fcidump.Ti1_vdz.760e312c-9982-486d-b50e-d9acb003aedc.gz is an FCIDUMP file.
+2024-12-04 10:06:43,061 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:43,061 - INFO - instance_data_object_uuid 760e312c-9982-486d-b50e-d9acb003aedc is already in the feature database.  Skipping it!
+2024-12-04 10:06:43,061 - INFO - supporting data file UUID: c4414ea6-320e-4c98-89ef-cc16d7932fd7.
+2024-12-04 10:06:43,061 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Ti1_vdz.c4414ea6-320e-4c98-89ef-cc16d7932fd7.chk.
+2024-12-04 10:06:43,061 - INFO - assuming Ti1_vdz.c4414ea6-320e-4c98-89ef-cc16d7932fd7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:43,061 - INFO - task UUID: c7049602-5460-4277-8148-d9c66012f8f0...
+2024-12-04 10:06:43,063 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:43,063 - INFO - number of orbitals:  88
+2024-12-04 10:06:43,063 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:43,063 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:43,063 - INFO - moving on ...
+2024-12-04 10:06:43,063 - INFO - parsing ../problem_instances/problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json
+2024-12-04 10:06:43,063 - INFO - problem_instance UUID: 2140edd4-8eb3-4270-b753-278334998e3d
+2024-12-04 10:06:43,063 - INFO - problem_instance short name: CrO_0
+2024-12-04 10:06:43,063 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:43,063 - INFO - task UUID: e0101b06-dfd6-4caa-8580-a9815b225204...
+2024-12-04 10:06:43,064 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:43,064 - INFO - number of orbitals:  76
+2024-12-04 10:06:43,064 - INFO - too many orbitals!  we are only considering max_num_orbitals 65.
+2024-12-04 10:06:43,064 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:43,064 - INFO - moving on ...
+2024-12-04 10:06:43,065 - INFO - parsing ../problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
+2024-12-04 10:06:43,065 - INFO - problem_instance UUID: dc8bdc56-5ebd-4996-6b81-81b1a06d8c76
+2024-12-04 10:06:43,065 - INFO - problem_instance short name: blue_dimer
+2024-12-04 10:06:43,065 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-04 10:06:43,065 - INFO - task UUID: 9da97ef6-4bad-4c82-8576-9b8e539a7ba8...
+2024-12-04 10:06:43,065 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:43,065 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:43,065 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:43,066 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:43,067 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:43,067 - INFO - number of supporting files: 1
+2024-12-04 10:06:43,067 - INFO - supporting data file UUID: 46967cfc-d867-40e8-bef0-9655c46cef29.
+2024-12-04 10:06:43,067 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz.
+2024-12-04 10:06:43,067 - INFO - assuming fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz is an FCIDUMP file.
+2024-12-04 10:06:43,078 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:43,078 - INFO - instance_data_object_uuid 46967cfc-d867-40e8-bef0-9655c46cef29 is already in the feature database.  Skipping it!
+2024-12-04 10:06:43,078 - INFO - task UUID: f20db1b1-86e3-4ddf-96ff-a6d37f331935...
+2024-12-04 10:06:43,078 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:43,078 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:43,078 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:43,079 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:43,080 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:43,080 - INFO - number of supporting files: 1
+2024-12-04 10:06:43,080 - INFO - supporting data file UUID: 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.
+2024-12-04 10:06:43,080 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz.
+2024-12-04 10:06:43,080 - INFO - assuming fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz is an FCIDUMP file.
+2024-12-04 10:06:43,091 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:43,091 - INFO - instance_data_object_uuid 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5 is already in the feature database.  Skipping it!
+2024-12-04 10:06:43,091 - INFO - task UUID: 742be33c-0982-4b06-b324-1d86242e28d9...
+2024-12-04 10:06:43,091 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:43,091 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:43,091 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:43,092 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:43,093 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:43,093 - INFO - number of supporting files: 1
+2024-12-04 10:06:43,093 - INFO - supporting data file UUID: 7db0f859-073f-46af-9325-016a67229a4b.
+2024-12-04 10:06:43,093 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz.
+2024-12-04 10:06:43,093 - INFO - assuming fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz is an FCIDUMP file.
+2024-12-04 10:06:43,104 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:43,104 - INFO - instance_data_object_uuid 7db0f859-073f-46af-9325-016a67229a4b is already in the feature database.  Skipping it!
+2024-12-04 10:06:43,104 - INFO - task UUID: 3b49563d-948a-4ecb-84a0-d3c0c2c0d217...
+2024-12-04 10:06:43,104 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:43,105 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:43,105 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:43,106 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:43,107 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:43,107 - INFO - number of supporting files: 1
+2024-12-04 10:06:43,107 - INFO - supporting data file UUID: 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.
+2024-12-04 10:06:43,107 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz.
+2024-12-04 10:06:43,107 - INFO - assuming fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz is an FCIDUMP file.
+2024-12-04 10:06:43,117 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:43,118 - INFO - instance_data_object_uuid 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b is already in the feature database.  Skipping it!
+2024-12-04 10:06:43,118 - INFO - task UUID: 950da653-13ce-4cd7-95d8-5045ab03d4bc...
+2024-12-04 10:06:43,118 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:43,118 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:43,118 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:43,119 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:43,120 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:43,120 - INFO - number of supporting files: 1
+2024-12-04 10:06:43,120 - INFO - supporting data file UUID: a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.
+2024-12-04 10:06:43,120 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz.
+2024-12-04 10:06:43,120 - INFO - assuming fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz is an FCIDUMP file.
+2024-12-04 10:06:43,131 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:43,131 - INFO - instance_data_object_uuid a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae is already in the feature database.  Skipping it!
+2024-12-04 10:06:43,131 - INFO - task UUID: 13821f5c-78a6-485c-9006-a17a234cde9f...
+2024-12-04 10:06:43,131 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:43,131 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:43,131 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:43,133 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:43,133 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:43,133 - INFO - number of supporting files: 1
+2024-12-04 10:06:43,133 - INFO - supporting data file UUID: d9707874-28d5-48b6-824e-a2e6c8753437.
+2024-12-04 10:06:43,134 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz.
+2024-12-04 10:06:43,134 - INFO - assuming fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz is an FCIDUMP file.
+2024-12-04 10:06:43,144 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:43,144 - INFO - instance_data_object_uuid d9707874-28d5-48b6-824e-a2e6c8753437 is already in the feature database.  Skipping it!
+2024-12-04 10:06:43,145 - INFO - task UUID: 765594e5-44ac-41a2-89a7-f2ac03536379...
+2024-12-04 10:06:43,145 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:43,145 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:43,145 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:43,146 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:43,147 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:43,147 - INFO - number of supporting files: 1
+2024-12-04 10:06:43,147 - INFO - supporting data file UUID: 727ab190-e399-4bb6-a9b3-20ae57789bac.
+2024-12-04 10:06:43,147 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz.
+2024-12-04 10:06:43,147 - INFO - assuming fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz is an FCIDUMP file.
+2024-12-04 10:06:43,157 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:43,157 - INFO - instance_data_object_uuid 727ab190-e399-4bb6-a9b3-20ae57789bac is already in the feature database.  Skipping it!
+2024-12-04 10:06:43,158 - INFO - task UUID: 858b9683-fc6c-4ebe-8c33-27f0d848f24f...
+2024-12-04 10:06:43,158 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:43,158 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:43,158 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:43,159 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:43,160 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:43,160 - INFO - number of supporting files: 1
+2024-12-04 10:06:43,160 - INFO - supporting data file UUID: e986eb83-6b9d-439e-85ca-a9b931eef4a2.
+2024-12-04 10:06:43,160 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz.
+2024-12-04 10:06:43,160 - INFO - assuming fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz is an FCIDUMP file.
+2024-12-04 10:06:43,170 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:43,171 - INFO - instance_data_object_uuid e986eb83-6b9d-439e-85ca-a9b931eef4a2 is already in the feature database.  Skipping it!
+2024-12-04 10:06:43,171 - INFO - task UUID: 1a013e9f-7eab-4a1b-b486-1d9e2d99e754...
+2024-12-04 10:06:43,171 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:43,171 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:43,171 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:43,172 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:43,173 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:43,173 - INFO - number of supporting files: 1
+2024-12-04 10:06:43,173 - INFO - supporting data file UUID: 6bf3207c-664b-4ed3-8e74-82b42e277234.
+2024-12-04 10:06:43,173 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz.
+2024-12-04 10:06:43,173 - INFO - assuming fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz is an FCIDUMP file.
+2024-12-04 10:06:43,183 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:43,184 - INFO - instance_data_object_uuid 6bf3207c-664b-4ed3-8e74-82b42e277234 is already in the feature database.  Skipping it!
+2024-12-04 10:06:43,184 - INFO - task UUID: 001a0d11-165a-49c5-a334-643023029f40...
+2024-12-04 10:06:43,184 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:43,184 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:43,184 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:43,185 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:43,186 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:43,186 - INFO - number of supporting files: 1
+2024-12-04 10:06:43,186 - INFO - supporting data file UUID: fb3ecfad-6450-423e-aa58-d5cddab6f0f6.
+2024-12-04 10:06:43,186 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz.
+2024-12-04 10:06:43,186 - INFO - assuming fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz is an FCIDUMP file.
+2024-12-04 10:06:43,197 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:43,197 - INFO - instance_data_object_uuid fb3ecfad-6450-423e-aa58-d5cddab6f0f6 is already in the feature database.  Skipping it!
+2024-12-04 10:06:43,197 - INFO - task UUID: 1c9508e3-b9fe-44f1-ae58-c6339ef43f47...
+2024-12-04 10:06:43,197 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:43,197 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:43,197 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:43,198 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:43,199 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:43,199 - INFO - number of supporting files: 1
+2024-12-04 10:06:43,199 - INFO - supporting data file UUID: dc406285-bac1-4b99-afbf-06728b7d699b.
+2024-12-04 10:06:43,199 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz.
+2024-12-04 10:06:43,199 - INFO - assuming fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz is an FCIDUMP file.
+2024-12-04 10:06:43,210 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:43,210 - INFO - instance_data_object_uuid dc406285-bac1-4b99-afbf-06728b7d699b is already in the feature database.  Skipping it!
+2024-12-04 10:06:43,210 - INFO - task UUID: 6713517a-ab65-4381-aae1-0839dcd6c1a0...
+2024-12-04 10:06:43,210 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 10:06:43,210 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 10:06:43,211 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 10:06:43,212 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:43,212 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:43,212 - INFO - number of supporting files: 1
+2024-12-04 10:06:43,212 - INFO - supporting data file UUID: af9d6a83-7898-4c13-80eb-a83a533ebf2d.
+2024-12-04 10:06:43,213 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz.
+2024-12-04 10:06:43,213 - INFO - assuming fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz is an FCIDUMP file.
+2024-12-04 10:06:43,223 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:43,223 - INFO - instance_data_object_uuid af9d6a83-7898-4c13-80eb-a83a533ebf2d is already in the feature database.  Skipping it!
+2024-12-04 10:06:43,223 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
+2024-12-04 10:06:43,224 - INFO - problem_instance UUID: 42958a3e-8b35-4992-acd8-6711848066c1
+2024-12-04 10:06:43,224 - INFO - problem_instance short name: planted_solution_0006
+2024-12-04 10:06:43,224 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:43,224 - INFO - task UUID: d28f02ba-d43f-4df9-a01a-f1e8ac326e08...
+2024-12-04 10:06:43,225 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:43,225 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:43,225 - INFO - number of supporting files: 1
+2024-12-04 10:06:43,225 - INFO - supporting data file UUID: a4b9a6bd-4479-44b2-b172-642f74396781.
+2024-12-04 10:06:43,225 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz.
+2024-12-04 10:06:43,225 - INFO - assuming fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz is an FCIDUMP file.
+2024-12-04 10:06:43,236 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:43,236 - INFO - instance_data_object_uuid a4b9a6bd-4479-44b2-b172-642f74396781 is already in the feature database.  Skipping it!
+2024-12-04 10:06:43,236 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
+2024-12-04 10:06:43,236 - INFO - problem_instance UUID: b57eb979-5c09-4974-97b4-5862e109a1ae
+2024-12-04 10:06:43,236 - INFO - problem_instance short name: planted_solution_0008
+2024-12-04 10:06:43,236 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:43,236 - INFO - task UUID: af56de36-35aa-44b9-8eb7-b9c1e8f7d0f3...
+2024-12-04 10:06:43,237 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:43,238 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:43,238 - INFO - number of supporting files: 1
+2024-12-04 10:06:43,238 - INFO - supporting data file UUID: 44060124-8f2d-4a91-80a9-5a29f0f4f716.
+2024-12-04 10:06:43,238 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz.
+2024-12-04 10:06:43,238 - INFO - assuming fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz is an FCIDUMP file.
+2024-12-04 10:06:43,248 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:43,248 - INFO - instance_data_object_uuid 44060124-8f2d-4a91-80a9-5a29f0f4f716 is already in the feature database.  Skipping it!
+2024-12-04 10:06:43,249 - INFO - parsing ../problem_instances/problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json
+2024-12-04 10:06:43,249 - INFO - problem_instance UUID: 8846a90e-96cb-4bc3-ad06-5388212f728e
+2024-12-04 10:06:43,249 - INFO - problem_instance short name: h_c_n_0
+2024-12-04 10:06:43,249 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 10:06:43,249 - INFO - task UUID: 94db0c2c-89f6-4c3d-b886-a3a6a2bdad1d...
+2024-12-04 10:06:43,250 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:43,250 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:43,250 - INFO - number of supporting files: 2
+2024-12-04 10:06:43,250 - INFO - supporting data file UUID: 8ab023ed-7cdf-49e6-87d9-369a13f2ac82.
+2024-12-04 10:06:43,250 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz.
+2024-12-04 10:06:43,250 - INFO - assuming fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz is an FCIDUMP file.
+2024-12-04 10:06:43,261 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:43,261 - INFO - instance_data_object_uuid 8ab023ed-7cdf-49e6-87d9-369a13f2ac82 is already in the feature database.  Skipping it!
+2024-12-04 10:06:43,261 - INFO - supporting data file UUID: 46053168-a236-4e18-a305-965bdce3e019.
+2024-12-04 10:06:43,261 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk.
+2024-12-04 10:06:43,261 - INFO - assuming h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 10:06:43,261 - INFO - task UUID: c5ef4702-fc8d-4168-b594-8d5872fdb523...
+2024-12-04 10:06:43,262 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:43,263 - INFO - number of orbitals:  74
+2024-12-04 10:06:43,263 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 10:06:43,263 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 10:06:43,263 - INFO - moving on ...
+2024-12-04 10:06:43,263 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
+2024-12-04 10:06:43,263 - INFO - problem_instance UUID: 00043d56-ed63-4266-907c-99c95c51b9db
+2024-12-04 10:06:43,263 - INFO - problem_instance short name: planted_solution_0002
+2024-12-04 10:06:43,263 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 10:06:43,263 - INFO - task UUID: 0deae366-42de-4081-914d-db85c6b47168...
+2024-12-04 10:06:43,264 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 10:06:43,264 - INFO - attempting to process the Hamiltonian...
+2024-12-04 10:06:43,264 - INFO - number of supporting files: 1
+2024-12-04 10:06:43,264 - INFO - supporting data file UUID: 16f9288f-be7e-4f8a-ab09-0153263f83c7.
+2024-12-04 10:06:43,264 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0002.16f9288f-be7e-4f8a-ab09-0153263f83c7.gz.
+2024-12-04 10:06:43,264 - INFO - assuming fcidump.planted_solution_0002.16f9288f-be7e-4f8a-ab09-0153263f83c7.gz is an FCIDUMP file.
+2024-12-04 10:06:43,275 - INFO - number of entries in Hamiltonian_features.csv:  151
+2024-12-04 10:06:43,275 - INFO - did NOT find instance_data_object_uuid 16f9288f-be7e-4f8a-ab09-0153263f83c7 in database.
+2024-12-04 10:06:43,275 - INFO - Processing instance_data_object_uuid 16f9288f-be7e-4f8a-ab09-0153263f83c7 ...
+2024-12-04 10:06:43,275 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0002.16f9288f-be7e-4f8a-ab09-0153263f83c7.gz...
+2024-12-04 10:06:43,284 - INFO - Connected (version 2.0, client 0)
+2024-12-04 10:06:43,855 - INFO - Authentication (publickey) successful!
+2024-12-04 10:06:43,881 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-04 10:06:47,475 - INFO - [chan 0] sftp session closed.
+2024-12-04 10:06:47,475 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-04 10:06:47,475 - INFO - decompressing file fcidump.planted_solution_0002.16f9288f-be7e-4f8a-ab09-0153263f83c7.gz...
+2024-12-04 10:06:48,209 - INFO - this script has been running for 0.01 hours.
+2024-12-04 10:06:48,210 - INFO - ===============================================
+2024-12-04 10:06:48,210 - INFO - calculating Hamiltonian features...
+2024-12-04 10:06:48,210 - INFO - reading data from fcidump.planted_solution_0002.16f9288f-be7e-4f8a-ab09-0153263f83c7
+2024-12-04 10:06:54,182 - INFO - finished reading FCIDUMP data.
+2024-12-04 10:06:54,183 - INFO - data['NORB']: 69
+2024-12-04 10:06:54,183 - INFO - len(data['H1']): 69
+2024-12-04 10:06:54,183 - INFO - ao2mo.restore...
+2024-12-04 10:06:54,250 - INFO - done.
+2024-12-04 10:06:54,250 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-04 10:06:54,250 - INFO - done.
+2024-12-04 10:06:54,251 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-04 11:45:37,884 - INFO - done.
+2024-12-04 11:45:37,884 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-04 11:55:00,979 - INFO - done.
+2024-12-04 11:55:00,979 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-04 11:56:08,907 - INFO - done.
+2024-12-04 11:56:08,908 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-04 11:56:13,590 - INFO - done.
+2024-12-04 11:56:13,590 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-04 11:56:13,595 - INFO - done.
+2024-12-04 11:56:13,595 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-04 11:56:13,595 - INFO - done.
+2024-12-04 11:56:18,394 - INFO - Hamiltonian features calculation run time (seconds): 6570.184472
+2024-12-04 11:56:18,395 - INFO - wrote df_eigs to file: df_eigs.16f9288f-be7e-4f8a-ab09-0153263f83c7.bin
+2024-12-04 11:56:18,395 - INFO - deleting file fcidump.planted_solution_0002.16f9288f-be7e-4f8a-ab09-0153263f83c7.
+2024-12-04 11:56:18,410 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-04 11:56:18,422 - INFO - this script has been running for 1.83 hours.
+2024-12-04 11:56:18,422 - INFO - parsing ../problem_instances/problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json
+2024-12-04 11:56:18,422 - INFO - problem_instance UUID: 02a8c4e9-9d15-4742-b4cc-7f47f69da0e5
+2024-12-04 11:56:18,422 - INFO - problem_instance short name: Cr_1
+2024-12-04 11:56:18,422 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 11:56:18,422 - INFO - task UUID: b24b71b9-971a-4aca-9fc0-7198d16ca9ed...
+2024-12-04 11:56:18,424 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 11:56:18,424 - INFO - attempting to process the Hamiltonian...
+2024-12-04 11:56:18,424 - INFO - number of supporting files: 2
+2024-12-04 11:56:18,424 - INFO - supporting data file UUID: 69a1826c-1bee-4855-8f5f-5df29035bfca.
+2024-12-04 11:56:18,424 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr1_vdz.69a1826c-1bee-4855-8f5f-5df29035bfca.gz.
+2024-12-04 11:56:18,424 - INFO - assuming fcidump.Cr1_vdz.69a1826c-1bee-4855-8f5f-5df29035bfca.gz is an FCIDUMP file.
+2024-12-04 11:56:18,434 - INFO - number of entries in Hamiltonian_features.csv:  152
+2024-12-04 11:56:18,434 - INFO - instance_data_object_uuid 69a1826c-1bee-4855-8f5f-5df29035bfca is already in the feature database.  Skipping it!
+2024-12-04 11:56:18,434 - INFO - supporting data file UUID: 4ead3f70-392f-45e8-aa0d-f5e364d389d7.
+2024-12-04 11:56:18,434 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cr1_vdz.4ead3f70-392f-45e8-aa0d-f5e364d389d7.chk.
+2024-12-04 11:56:18,434 - INFO - assuming Cr1_vdz.4ead3f70-392f-45e8-aa0d-f5e364d389d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 11:56:18,434 - INFO - task UUID: e604a906-55fa-4b3f-bf17-c24a30312b84...
+2024-12-04 11:56:18,436 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 11:56:18,436 - INFO - number of orbitals:  135
+2024-12-04 11:56:18,436 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 11:56:18,436 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 11:56:18,436 - INFO - moving on ...
+2024-12-04 11:56:18,436 - INFO - task UUID: f4b120e9-acd0-4c7c-89e2-cc082f52f5cf...
+2024-12-04 11:56:18,437 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 11:56:18,437 - INFO - number of orbitals:  88
+2024-12-04 11:56:18,437 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 11:56:18,437 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 11:56:18,437 - INFO - moving on ...
+2024-12-04 11:56:18,437 - INFO - parsing ../problem_instances/problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json
+2024-12-04 11:56:18,437 - INFO - problem_instance UUID: 586ce6a9-1876-459e-9b6c-be8bb1c4d1a5
+2024-12-04 11:56:18,438 - INFO - problem_instance short name: h_cl_0
+2024-12-04 11:56:18,438 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 11:56:18,438 - INFO - task UUID: fa3bc2a8-8067-4088-909a-2ddfa655ebfb...
+2024-12-04 11:56:18,439 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 11:56:18,439 - INFO - attempting to process the Hamiltonian...
+2024-12-04 11:56:18,439 - INFO - number of supporting files: 2
+2024-12-04 11:56:18,439 - INFO - supporting data file UUID: 5373214f-f344-4bdb-8840-5acf3b4c07c2.
+2024-12-04 11:56:18,439 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz.
+2024-12-04 11:56:18,439 - INFO - assuming fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz is an FCIDUMP file.
+2024-12-04 11:56:18,448 - INFO - number of entries in Hamiltonian_features.csv:  152
+2024-12-04 11:56:18,448 - INFO - instance_data_object_uuid 5373214f-f344-4bdb-8840-5acf3b4c07c2 is already in the feature database.  Skipping it!
+2024-12-04 11:56:18,449 - INFO - supporting data file UUID: 9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.
+2024-12-04 11:56:18,449 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk.
+2024-12-04 11:56:18,449 - INFO - assuming h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 11:56:18,449 - INFO - task UUID: 8f39fc4f-91dc-4f67-ab5c-00e8ffc866c4...
+2024-12-04 11:56:18,450 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 11:56:18,450 - INFO - number of orbitals:  89
+2024-12-04 11:56:18,450 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 11:56:18,450 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 11:56:18,450 - INFO - moving on ...
+2024-12-04 11:56:18,450 - INFO - task UUID: f0637f33-3c53-4f01-8cf7-cfd9c6f39a51...
+2024-12-04 11:56:18,451 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 11:56:18,451 - INFO - attempting to process the Hamiltonian...
+2024-12-04 11:56:18,451 - INFO - number of supporting files: 2
+2024-12-04 11:56:18,451 - INFO - supporting data file UUID: 9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.
+2024-12-04 11:56:18,451 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVTZ.9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.gz.
+2024-12-04 11:56:18,451 - INFO - assuming fcidump.h_cl_cc-pVTZ.9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.gz is an FCIDUMP file.
+2024-12-04 11:56:18,460 - INFO - number of entries in Hamiltonian_features.csv:  152
+2024-12-04 11:56:18,460 - INFO - instance_data_object_uuid 9ef07114-7e1a-4eba-a9ac-2c71c5fd518a is already in the feature database.  Skipping it!
+2024-12-04 11:56:18,460 - INFO - supporting data file UUID: 438599fa-dfe3-43b1-b0d9-e3d94412d2bb.
+2024-12-04 11:56:18,460 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVTZ.438599fa-dfe3-43b1-b0d9-e3d94412d2bb.chk.
+2024-12-04 11:56:18,461 - INFO - assuming h_cl_cc-pVTZ.438599fa-dfe3-43b1-b0d9-e3d94412d2bb.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 11:56:18,461 - INFO - parsing ../problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json
+2024-12-04 11:56:18,461 - INFO - problem_instance UUID: 0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57
+2024-12-04 11:56:18,461 - INFO - problem_instance short name: p_h3_0
+2024-12-04 11:56:18,461 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 11:56:18,461 - INFO - task UUID: af399f2b-a4f8-4fec-aca2-7c126ed989a5...
+2024-12-04 11:56:18,462 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 11:56:18,462 - INFO - attempting to process the Hamiltonian...
+2024-12-04 11:56:18,462 - INFO - number of supporting files: 2
+2024-12-04 11:56:18,462 - INFO - supporting data file UUID: 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.
+2024-12-04 11:56:18,462 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz.
+2024-12-04 11:56:18,462 - INFO - assuming fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz is an FCIDUMP file.
+2024-12-04 11:56:18,471 - INFO - number of entries in Hamiltonian_features.csv:  152
+2024-12-04 11:56:18,472 - INFO - instance_data_object_uuid 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1 is already in the feature database.  Skipping it!
+2024-12-04 11:56:18,472 - INFO - supporting data file UUID: e7dafb07-2975-4414-9924-2f8037778aee.
+2024-12-04 11:56:18,472 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk.
+2024-12-04 11:56:18,472 - INFO - assuming p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 11:56:18,472 - INFO - task UUID: 819ff18a-5aad-46df-83ef-bd209e44936b...
+2024-12-04 11:56:18,473 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 11:56:18,473 - INFO - number of orbitals:  76
+2024-12-04 11:56:18,473 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 11:56:18,473 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 11:56:18,473 - INFO - moving on ...
+2024-12-04 11:56:18,473 - INFO - parsing ../problem_instances/problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json
+2024-12-04 11:56:18,473 - INFO - problem_instance UUID: 0b91f99e-8de5-415d-a78e-f80e45d621ca
+2024-12-04 11:56:18,473 - INFO - problem_instance short name: TiO_0
+2024-12-04 11:56:18,473 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 11:56:18,474 - INFO - task UUID: 84aa9e2d-18e6-4689-9274-28e89ef44080...
+2024-12-04 11:56:18,474 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 11:56:18,475 - INFO - number of orbitals:  76
+2024-12-04 11:56:18,475 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 11:56:18,475 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 11:56:18,475 - INFO - moving on ...
+2024-12-04 11:56:18,475 - INFO - parsing ../problem_instances/problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json
+2024-12-04 11:56:18,475 - INFO - problem_instance UUID: 2140edd4-8eb3-4270-b753-278334998e3d
+2024-12-04 11:56:18,475 - INFO - problem_instance short name: CrO_0
+2024-12-04 11:56:18,475 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 11:56:18,475 - INFO - task UUID: e0101b06-dfd6-4caa-8580-a9815b225204...
+2024-12-04 11:56:18,476 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 11:56:18,476 - INFO - number of orbitals:  76
+2024-12-04 11:56:18,476 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 11:56:18,476 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 11:56:18,476 - INFO - moving on ...
+2024-12-04 11:56:18,476 - INFO - parsing ../problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json
+2024-12-04 11:56:18,476 - INFO - problem_instance UUID: edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76
+2024-12-04 11:56:18,476 - INFO - problem_instance short name: na2_0
+2024-12-04 11:56:18,476 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 11:56:18,477 - INFO - task UUID: 4fb7e994-8e7a-4acd-86d4-bb52db824cfc...
+2024-12-04 11:56:18,478 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 11:56:18,478 - INFO - attempting to process the Hamiltonian...
+2024-12-04 11:56:18,478 - INFO - number of supporting files: 2
+2024-12-04 11:56:18,478 - INFO - supporting data file UUID: 4ceb8edc-937e-4cb6-9e42-51b6760b2557.
+2024-12-04 11:56:18,478 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz.
+2024-12-04 11:56:18,478 - INFO - assuming fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz is an FCIDUMP file.
+2024-12-04 11:56:18,487 - INFO - number of entries in Hamiltonian_features.csv:  152
+2024-12-04 11:56:18,487 - INFO - instance_data_object_uuid 4ceb8edc-937e-4cb6-9e42-51b6760b2557 is already in the feature database.  Skipping it!
+2024-12-04 11:56:18,487 - INFO - supporting data file UUID: 2014a3d7-1779-4d85-810f-ab908557987f.
+2024-12-04 11:56:18,487 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk.
+2024-12-04 11:56:18,487 - INFO - assuming na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 11:56:18,487 - INFO - task UUID: f96de7fe-5c88-4083-8c48-72bc094cccfd...
+2024-12-04 11:56:18,488 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 11:56:18,489 - INFO - number of orbitals:  118
+2024-12-04 11:56:18,489 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 11:56:18,489 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 11:56:18,489 - INFO - moving on ...
+2024-12-04 11:56:18,489 - INFO - task UUID: 620e9ff4-07bf-4767-9237-d39aa659b8e5...
+2024-12-04 11:56:18,490 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 11:56:18,490 - INFO - attempting to process the Hamiltonian...
+2024-12-04 11:56:18,490 - INFO - number of supporting files: 2
+2024-12-04 11:56:18,490 - INFO - supporting data file UUID: c288da42-cf53-4437-a310-24bf3e35e008.
+2024-12-04 11:56:18,490 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na2_cc-pVTZ.c288da42-cf53-4437-a310-24bf3e35e008.gz.
+2024-12-04 11:56:18,490 - INFO - assuming fcidump.na2_cc-pVTZ.c288da42-cf53-4437-a310-24bf3e35e008.gz is an FCIDUMP file.
+2024-12-04 11:56:18,500 - INFO - number of entries in Hamiltonian_features.csv:  152
+2024-12-04 11:56:18,500 - INFO - did NOT find instance_data_object_uuid c288da42-cf53-4437-a310-24bf3e35e008 in database.
+2024-12-04 11:56:18,500 - INFO - Processing instance_data_object_uuid c288da42-cf53-4437-a310-24bf3e35e008 ...
+2024-12-04 11:56:18,500 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na2_cc-pVTZ.c288da42-cf53-4437-a310-24bf3e35e008.gz...
+2024-12-04 11:56:18,505 - INFO - Connected (version 2.0, client 0)
+2024-12-04 11:56:19,069 - INFO - Authentication (publickey) successful!
+2024-12-04 11:56:19,092 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-04 11:56:21,130 - INFO - [chan 0] sftp session closed.
+2024-12-04 11:56:21,130 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-04 11:56:21,130 - INFO - decompressing file fcidump.na2_cc-pVTZ.c288da42-cf53-4437-a310-24bf3e35e008.gz...
+2024-12-04 11:56:21,705 - INFO - this script has been running for 1.83 hours.
+2024-12-04 11:56:21,705 - INFO - ===============================================
+2024-12-04 11:56:21,705 - INFO - calculating Hamiltonian features...
+2024-12-04 11:56:21,705 - INFO - reading data from fcidump.na2_cc-pVTZ.c288da42-cf53-4437-a310-24bf3e35e008
+2024-12-04 11:56:26,611 - INFO - finished reading FCIDUMP data.
+2024-12-04 11:56:26,611 - INFO - data['NORB']: 68
+2024-12-04 11:56:26,611 - INFO - len(data['H1']): 68
+2024-12-04 11:56:26,611 - INFO - ao2mo.restore...
+2024-12-04 11:56:26,646 - INFO - done.
+2024-12-04 11:56:26,646 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-04 11:56:26,646 - INFO - done.
+2024-12-04 11:56:26,646 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-04 12:26:55,862 - INFO - done.
+2024-12-04 12:26:55,862 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-04 12:28:41,678 - INFO - done.
+2024-12-04 12:28:41,678 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-04 12:28:49,356 - INFO - done.
+2024-12-04 12:28:49,356 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-04 12:28:53,634 - INFO - done.
+2024-12-04 12:28:53,635 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-04 12:28:53,641 - INFO - done.
+2024-12-04 12:28:53,641 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-04 12:28:53,641 - INFO - done.
+2024-12-04 12:28:54,680 - INFO - Hamiltonian features calculation run time (seconds): 1952.975302
+2024-12-04 12:28:54,680 - INFO - wrote df_eigs to file: df_eigs.c288da42-cf53-4437-a310-24bf3e35e008.bin
+2024-12-04 12:28:54,682 - INFO - deleting file fcidump.na2_cc-pVTZ.c288da42-cf53-4437-a310-24bf3e35e008.
+2024-12-04 12:28:54,696 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-04 12:28:54,703 - INFO - this script has been running for 2.37 hours.
+2024-12-04 12:28:54,703 - INFO - supporting data file UUID: 74e99e36-315d-4e29-a4c9-2ae0b1c932d6.
+2024-12-04 12:28:54,703 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na2_cc-pVTZ.74e99e36-315d-4e29-a4c9-2ae0b1c932d6.chk.
+2024-12-04 12:28:54,703 - INFO - assuming na2_cc-pVTZ.74e99e36-315d-4e29-a4c9-2ae0b1c932d6.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 12:28:54,703 - INFO - parsing ../problem_instances/problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
+2024-12-04 12:28:54,703 - INFO - problem_instance UUID: 7213642b-5f16-48be-d5e5-2bc42ebb8526
+2024-12-04 12:28:54,703 - INFO - problem_instance short name: ru_mono
+2024-12-04 12:28:54,703 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-04 12:28:54,703 - INFO - task UUID: 5509795a-90ce-45d6-b03d-db956a5da5b2...
+2024-12-04 12:28:54,703 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 12:28:54,703 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 12:28:54,704 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 12:28:54,705 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 12:28:54,705 - INFO - attempting to process the Hamiltonian...
+2024-12-04 12:28:54,705 - INFO - number of supporting files: 1
+2024-12-04 12:28:54,706 - INFO - supporting data file UUID: cb60079d-5a30-4e3a-89d5-dbe95822df5e.
+2024-12-04 12:28:54,706 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz.
+2024-12-04 12:28:54,706 - INFO - assuming fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz is an FCIDUMP file.
+2024-12-04 12:28:54,714 - INFO - number of entries in Hamiltonian_features.csv:  153
+2024-12-04 12:28:54,715 - INFO - instance_data_object_uuid cb60079d-5a30-4e3a-89d5-dbe95822df5e is already in the feature database.  Skipping it!
+2024-12-04 12:28:54,715 - INFO - task UUID: bc3520b5-bf25-4a43-892c-8d7e9a690fe2...
+2024-12-04 12:28:54,715 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 12:28:54,715 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 12:28:54,715 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 12:28:54,716 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 12:28:54,717 - INFO - attempting to process the Hamiltonian...
+2024-12-04 12:28:54,717 - INFO - number of supporting files: 1
+2024-12-04 12:28:54,717 - INFO - supporting data file UUID: 4811297e-a8df-4150-9d4d-376fd0c6e9cd.
+2024-12-04 12:28:54,717 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz.
+2024-12-04 12:28:54,717 - INFO - assuming fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz is an FCIDUMP file.
+2024-12-04 12:28:54,726 - INFO - number of entries in Hamiltonian_features.csv:  153
+2024-12-04 12:28:54,726 - INFO - instance_data_object_uuid 4811297e-a8df-4150-9d4d-376fd0c6e9cd is already in the feature database.  Skipping it!
+2024-12-04 12:28:54,726 - INFO - task UUID: d937e005-3688-4138-9465-426798087395...
+2024-12-04 12:28:54,727 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 12:28:54,727 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 12:28:54,727 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 12:28:54,728 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 12:28:54,728 - INFO - attempting to process the Hamiltonian...
+2024-12-04 12:28:54,728 - INFO - number of supporting files: 1
+2024-12-04 12:28:54,728 - INFO - supporting data file UUID: 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.
+2024-12-04 12:28:54,728 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz.
+2024-12-04 12:28:54,729 - INFO - assuming fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz is an FCIDUMP file.
+2024-12-04 12:28:54,737 - INFO - number of entries in Hamiltonian_features.csv:  153
+2024-12-04 12:28:54,738 - INFO - instance_data_object_uuid 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b is already in the feature database.  Skipping it!
+2024-12-04 12:28:54,738 - INFO - task UUID: ace55695-1ca9-4153-8fd4-55ed6658cf8c...
+2024-12-04 12:28:54,738 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 12:28:54,738 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 12:28:54,738 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 12:28:54,739 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 12:28:54,739 - INFO - attempting to process the Hamiltonian...
+2024-12-04 12:28:54,740 - INFO - number of supporting files: 1
+2024-12-04 12:28:54,740 - INFO - supporting data file UUID: a2417602-4e97-4395-b3f0-1e29262c8053.
+2024-12-04 12:28:54,740 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz.
+2024-12-04 12:28:54,740 - INFO - assuming fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz is an FCIDUMP file.
+2024-12-04 12:28:54,748 - INFO - number of entries in Hamiltonian_features.csv:  153
+2024-12-04 12:28:54,749 - INFO - instance_data_object_uuid a2417602-4e97-4395-b3f0-1e29262c8053 is already in the feature database.  Skipping it!
+2024-12-04 12:28:54,749 - INFO - task UUID: dab492c3-27fe-4ac3-8c98-de2563caf66c...
+2024-12-04 12:28:54,749 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 12:28:54,749 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 12:28:54,749 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 12:28:54,750 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 12:28:54,751 - INFO - attempting to process the Hamiltonian...
+2024-12-04 12:28:54,751 - INFO - number of supporting files: 1
+2024-12-04 12:28:54,751 - INFO - supporting data file UUID: 51f7d629-9a0e-4688-8562-59a5f0c0a404.
+2024-12-04 12:28:54,751 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz.
+2024-12-04 12:28:54,751 - INFO - assuming fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz is an FCIDUMP file.
+2024-12-04 12:28:54,760 - INFO - number of entries in Hamiltonian_features.csv:  153
+2024-12-04 12:28:54,760 - INFO - instance_data_object_uuid 51f7d629-9a0e-4688-8562-59a5f0c0a404 is already in the feature database.  Skipping it!
+2024-12-04 12:28:54,761 - INFO - task UUID: a475af8e-cb0b-4533-906d-a6b8eda313e7...
+2024-12-04 12:28:54,761 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 12:28:54,761 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 12:28:54,761 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 12:28:54,762 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 12:28:54,762 - INFO - attempting to process the Hamiltonian...
+2024-12-04 12:28:54,763 - INFO - number of supporting files: 1
+2024-12-04 12:28:54,763 - INFO - supporting data file UUID: 7be1766a-b3f7-4779-9a69-f4358645831b.
+2024-12-04 12:28:54,763 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz.
+2024-12-04 12:28:54,763 - INFO - assuming fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz is an FCIDUMP file.
+2024-12-04 12:28:54,772 - INFO - number of entries in Hamiltonian_features.csv:  153
+2024-12-04 12:28:54,772 - INFO - instance_data_object_uuid 7be1766a-b3f7-4779-9a69-f4358645831b is already in the feature database.  Skipping it!
+2024-12-04 12:28:54,772 - INFO - parsing ../problem_instances/problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json
+2024-12-04 12:28:54,772 - INFO - problem_instance UUID: 892e3341-7186-44c6-9a1a-20f270ddc8b8
+2024-12-04 12:28:54,772 - INFO - problem_instance short name: h_f_0
+2024-12-04 12:28:54,772 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 12:28:54,772 - INFO - task UUID: b59bd259-4941-4cec-bca5-e2795c35d8e0...
+2024-12-04 12:28:54,773 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 12:28:54,774 - INFO - attempting to process the Hamiltonian...
+2024-12-04 12:28:54,774 - INFO - number of supporting files: 2
+2024-12-04 12:28:54,774 - INFO - supporting data file UUID: b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.
+2024-12-04 12:28:54,774 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz.
+2024-12-04 12:28:54,774 - INFO - assuming fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz is an FCIDUMP file.
+2024-12-04 12:28:54,783 - INFO - number of entries in Hamiltonian_features.csv:  153
+2024-12-04 12:28:54,783 - INFO - instance_data_object_uuid b93a2eeb-79c3-4f98-8919-f5e0aaedcea7 is already in the feature database.  Skipping it!
+2024-12-04 12:28:54,783 - INFO - supporting data file UUID: 3bb657ac-2131-4ee7-9859-9e4ff876245a.
+2024-12-04 12:28:54,783 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk.
+2024-12-04 12:28:54,783 - INFO - assuming h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 12:28:54,783 - INFO - task UUID: 9e3c577f-a25d-42f5-a809-61dfb63a52de...
+2024-12-04 12:28:54,784 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 12:28:54,784 - INFO - number of orbitals:  85
+2024-12-04 12:28:54,784 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 12:28:54,785 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 12:28:54,785 - INFO - moving on ...
+2024-12-04 12:28:54,785 - INFO - task UUID: daa86ad6-bda9-4d47-a50d-4ec34801bd82...
+2024-12-04 12:28:54,786 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 12:28:54,786 - INFO - attempting to process the Hamiltonian...
+2024-12-04 12:28:54,786 - INFO - number of supporting files: 2
+2024-12-04 12:28:54,786 - INFO - supporting data file UUID: 819ffa8e-51ee-4e78-aa07-17686d7a9488.
+2024-12-04 12:28:54,786 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.gz.
+2024-12-04 12:28:54,786 - INFO - assuming fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.gz is an FCIDUMP file.
+2024-12-04 12:28:54,795 - INFO - number of entries in Hamiltonian_features.csv:  153
+2024-12-04 12:28:54,795 - INFO - instance_data_object_uuid 819ffa8e-51ee-4e78-aa07-17686d7a9488 is already in the feature database.  Skipping it!
+2024-12-04 12:28:54,796 - INFO - supporting data file UUID: 7369a736-b751-4ace-a057-7f6a07194ffa.
+2024-12-04 12:28:54,796 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVTZ.7369a736-b751-4ace-a057-7f6a07194ffa.chk.
+2024-12-04 12:28:54,796 - INFO - assuming h_f_cc-pVTZ.7369a736-b751-4ace-a057-7f6a07194ffa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 12:28:54,796 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
+2024-12-04 12:28:54,796 - INFO - problem_instance UUID: e0adafc5-789e-43e6-8f9e-e718da28de3a
+2024-12-04 12:28:54,796 - INFO - problem_instance short name: planted_solution_0004
+2024-12-04 12:28:54,796 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 12:28:54,796 - INFO - task UUID: c9809448-2f3d-40d4-858d-6288a4703af4...
+2024-12-04 12:28:54,797 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 12:28:54,797 - INFO - attempting to process the Hamiltonian...
+2024-12-04 12:28:54,797 - INFO - number of supporting files: 1
+2024-12-04 12:28:54,797 - INFO - supporting data file UUID: 52ddfe55-8758-448b-a6b1-3afdab85fdf4.
+2024-12-04 12:28:54,797 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0004.52ddfe55-8758-448b-a6b1-3afdab85fdf4.gz.
+2024-12-04 12:28:54,798 - INFO - assuming fcidump.planted_solution_0004.52ddfe55-8758-448b-a6b1-3afdab85fdf4.gz is an FCIDUMP file.
+2024-12-04 12:28:54,807 - INFO - number of entries in Hamiltonian_features.csv:  153
+2024-12-04 12:28:54,807 - INFO - did NOT find instance_data_object_uuid 52ddfe55-8758-448b-a6b1-3afdab85fdf4 in database.
+2024-12-04 12:28:54,807 - INFO - Processing instance_data_object_uuid 52ddfe55-8758-448b-a6b1-3afdab85fdf4 ...
+2024-12-04 12:28:54,807 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0004.52ddfe55-8758-448b-a6b1-3afdab85fdf4.gz...
+2024-12-04 12:28:54,812 - INFO - Connected (version 2.0, client 0)
+2024-12-04 12:28:55,383 - INFO - Authentication (publickey) successful!
+2024-12-04 12:28:55,407 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-04 12:28:59,924 - INFO - [chan 0] sftp session closed.
+2024-12-04 12:28:59,925 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-04 12:28:59,925 - INFO - decompressing file fcidump.planted_solution_0004.52ddfe55-8758-448b-a6b1-3afdab85fdf4.gz...
+2024-12-04 12:29:00,741 - INFO - this script has been running for 2.38 hours.
+2024-12-04 12:29:00,741 - INFO - ===============================================
+2024-12-04 12:29:00,741 - INFO - calculating Hamiltonian features...
+2024-12-04 12:29:00,741 - INFO - reading data from fcidump.planted_solution_0004.52ddfe55-8758-448b-a6b1-3afdab85fdf4
+2024-12-04 12:29:06,774 - INFO - finished reading FCIDUMP data.
+2024-12-04 12:29:06,774 - INFO - data['NORB']: 70
+2024-12-04 12:29:06,774 - INFO - len(data['H1']): 70
+2024-12-04 12:29:06,774 - INFO - ao2mo.restore...
+2024-12-04 12:29:06,811 - INFO - done.
+2024-12-04 12:29:06,811 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-04 12:29:06,811 - INFO - done.
+2024-12-04 12:29:06,812 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-04 14:10:14,399 - INFO - done.
+2024-12-04 14:10:14,399 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-04 14:19:43,651 - INFO - done.
+2024-12-04 14:19:43,651 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-04 14:20:53,527 - INFO - done.
+2024-12-04 14:20:53,527 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-04 14:20:58,193 - INFO - done.
+2024-12-04 14:20:58,193 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-04 14:20:58,194 - INFO - done.
+2024-12-04 14:20:58,194 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-04 14:20:58,194 - INFO - done.
+2024-12-04 14:21:03,286 - INFO - Hamiltonian features calculation run time (seconds): 6722.545294
+2024-12-04 14:21:03,287 - INFO - wrote df_eigs to file: df_eigs.52ddfe55-8758-448b-a6b1-3afdab85fdf4.bin
+2024-12-04 14:21:03,287 - INFO - deleting file fcidump.planted_solution_0004.52ddfe55-8758-448b-a6b1-3afdab85fdf4.
+2024-12-04 14:21:03,302 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-04 14:21:03,305 - INFO - this script has been running for 4.24 hours.
+2024-12-04 14:21:03,305 - INFO - parsing ../problem_instances/problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json
+2024-12-04 14:21:03,305 - INFO - problem_instance UUID: cc7044d7-28e0-4fe2-bd6b-c9c758da4776
+2024-12-04 14:21:03,305 - INFO - problem_instance short name: h2_o2_0
+2024-12-04 14:21:03,305 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 14:21:03,305 - INFO - task UUID: 85743547-31ba-48ff-b854-220e4b9b620f...
+2024-12-04 14:21:03,307 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,307 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,307 - INFO - number of supporting files: 2
+2024-12-04 14:21:03,307 - INFO - supporting data file UUID: 459b2739-8810-4cd9-82c4-4285c36a0193.
+2024-12-04 14:21:03,307 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz.
+2024-12-04 14:21:03,307 - INFO - assuming fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz is an FCIDUMP file.
+2024-12-04 14:21:03,316 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,316 - INFO - instance_data_object_uuid 459b2739-8810-4cd9-82c4-4285c36a0193 is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,316 - INFO - supporting data file UUID: ba9db214-256b-4302-9fc3-53c07a2a38f7.
+2024-12-04 14:21:03,316 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk.
+2024-12-04 14:21:03,317 - INFO - assuming h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 14:21:03,317 - INFO - task UUID: ae328238-7f54-43e2-bf9a-01c60563e578...
+2024-12-04 14:21:03,318 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,318 - INFO - number of orbitals:  88
+2024-12-04 14:21:03,318 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 14:21:03,318 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 14:21:03,318 - INFO - moving on ...
+2024-12-04 14:21:03,318 - INFO - parsing ../problem_instances/problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json
+2024-12-04 14:21:03,318 - INFO - problem_instance UUID: 9bd9cde6-6daa-441a-984e-ae1c1c051e91
+2024-12-04 14:21:03,318 - INFO - problem_instance short name: n2_0
+2024-12-04 14:21:03,318 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 14:21:03,318 - INFO - task UUID: b9c35349-927d-47d5-8e0c-e054bbf4e4e0...
+2024-12-04 14:21:03,319 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,320 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,320 - INFO - number of supporting files: 2
+2024-12-04 14:21:03,320 - INFO - supporting data file UUID: 60c52c22-d27a-4544-8b9c-6022507611f9.
+2024-12-04 14:21:03,320 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz.
+2024-12-04 14:21:03,320 - INFO - assuming fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz is an FCIDUMP file.
+2024-12-04 14:21:03,329 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,329 - INFO - instance_data_object_uuid 60c52c22-d27a-4544-8b9c-6022507611f9 is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,329 - INFO - supporting data file UUID: a107e4ce-0b43-437a-8c59-c2c249d1798d.
+2024-12-04 14:21:03,329 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk.
+2024-12-04 14:21:03,329 - INFO - assuming n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 14:21:03,329 - INFO - task UUID: 9eed79e4-b195-4474-b280-fe9166a7a241...
+2024-12-04 14:21:03,330 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,330 - INFO - number of orbitals:  110
+2024-12-04 14:21:03,330 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 14:21:03,330 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 14:21:03,330 - INFO - moving on ...
+2024-12-04 14:21:03,330 - INFO - task UUID: 666185aa-b65d-4f73-8846-ae9693388d9d...
+2024-12-04 14:21:03,331 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,332 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,332 - INFO - number of supporting files: 2
+2024-12-04 14:21:03,332 - INFO - supporting data file UUID: 48512c28-04a3-4e3b-b6b2-3e4b654c1887.
+2024-12-04 14:21:03,332 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVTZ.48512c28-04a3-4e3b-b6b2-3e4b654c1887.gz.
+2024-12-04 14:21:03,332 - INFO - assuming fcidump.n2_cc-pVTZ.48512c28-04a3-4e3b-b6b2-3e4b654c1887.gz is an FCIDUMP file.
+2024-12-04 14:21:03,341 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,341 - INFO - instance_data_object_uuid 48512c28-04a3-4e3b-b6b2-3e4b654c1887 is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,341 - INFO - supporting data file UUID: 5235f91b-19a0-4122-b54f-99051ccf0480.
+2024-12-04 14:21:03,341 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVTZ.5235f91b-19a0-4122-b54f-99051ccf0480.chk.
+2024-12-04 14:21:03,341 - INFO - assuming n2_cc-pVTZ.5235f91b-19a0-4122-b54f-99051ccf0480.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 14:21:03,341 - INFO - parsing ../problem_instances/problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json
+2024-12-04 14:21:03,341 - INFO - problem_instance UUID: 33c9a058-7a67-454c-856c-2519ba55b44d
+2024-12-04 14:21:03,342 - INFO - problem_instance short name: Fe_1
+2024-12-04 14:21:03,342 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 14:21:03,342 - INFO - task UUID: a7e26b10-bd6b-457c-978e-9050f6529007...
+2024-12-04 14:21:03,343 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,343 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,343 - INFO - number of supporting files: 2
+2024-12-04 14:21:03,343 - INFO - supporting data file UUID: b57e3b82-2511-4c00-a850-f6aeba98b0b2.
+2024-12-04 14:21:03,343 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe1_vdz.b57e3b82-2511-4c00-a850-f6aeba98b0b2.gz.
+2024-12-04 14:21:03,343 - INFO - assuming fcidump.Fe1_vdz.b57e3b82-2511-4c00-a850-f6aeba98b0b2.gz is an FCIDUMP file.
+2024-12-04 14:21:03,352 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,352 - INFO - instance_data_object_uuid b57e3b82-2511-4c00-a850-f6aeba98b0b2 is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,352 - INFO - supporting data file UUID: eaab709a-c628-4295-85d0-412071d1d7cc.
+2024-12-04 14:21:03,352 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Fe1_vdz.eaab709a-c628-4295-85d0-412071d1d7cc.chk.
+2024-12-04 14:21:03,352 - INFO - assuming Fe1_vdz.eaab709a-c628-4295-85d0-412071d1d7cc.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 14:21:03,352 - INFO - task UUID: 6ab8d16c-b8f3-4780-b278-dad81646ca8c...
+2024-12-04 14:21:03,354 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,354 - INFO - number of orbitals:  88
+2024-12-04 14:21:03,354 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 14:21:03,354 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 14:21:03,354 - INFO - moving on ...
+2024-12-04 14:21:03,354 - INFO - parsing ../problem_instances/problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json
+2024-12-04 14:21:03,354 - INFO - problem_instance UUID: f1a6b508-75e8-4afb-9c81-fc61af11b523
+2024-12-04 14:21:03,354 - INFO - problem_instance short name: n2_h4_0
+2024-12-04 14:21:03,354 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 14:21:03,354 - INFO - task UUID: 828c931b-4d5a-486e-ba26-abb293c1ccef...
+2024-12-04 14:21:03,355 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,355 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,356 - INFO - number of supporting files: 2
+2024-12-04 14:21:03,356 - INFO - supporting data file UUID: aba33661-3ce8-4f28-824f-e98244906d94.
+2024-12-04 14:21:03,356 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_h4_cc-pVDZ.aba33661-3ce8-4f28-824f-e98244906d94.gz.
+2024-12-04 14:21:03,356 - INFO - assuming fcidump.n2_h4_cc-pVDZ.aba33661-3ce8-4f28-824f-e98244906d94.gz is an FCIDUMP file.
+2024-12-04 14:21:03,364 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,365 - INFO - instance_data_object_uuid aba33661-3ce8-4f28-824f-e98244906d94 is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,365 - INFO - supporting data file UUID: 93193d14-3f99-4495-bcf8-e60f9d863904.
+2024-12-04 14:21:03,365 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_h4_cc-pVDZ.93193d14-3f99-4495-bcf8-e60f9d863904.chk.
+2024-12-04 14:21:03,365 - INFO - assuming n2_h4_cc-pVDZ.93193d14-3f99-4495-bcf8-e60f9d863904.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 14:21:03,365 - INFO - parsing ../problem_instances/problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json
+2024-12-04 14:21:03,365 - INFO - problem_instance UUID: 1d0b8322-24b3-407a-8246-07444bb020be
+2024-12-04 14:21:03,365 - INFO - problem_instance short name: s_o2_0
+2024-12-04 14:21:03,365 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 14:21:03,365 - INFO - task UUID: c7cd47fa-1bbd-4859-a0c8-3fd5c287c6db...
+2024-12-04 14:21:03,366 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,366 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,367 - INFO - number of supporting files: 2
+2024-12-04 14:21:03,367 - INFO - supporting data file UUID: 42f8e26e-4707-41e4-8b0a-c099a8a4145c.
+2024-12-04 14:21:03,367 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.s_o2_cc-pVDZ.42f8e26e-4707-41e4-8b0a-c099a8a4145c.gz.
+2024-12-04 14:21:03,367 - INFO - assuming fcidump.s_o2_cc-pVDZ.42f8e26e-4707-41e4-8b0a-c099a8a4145c.gz is an FCIDUMP file.
+2024-12-04 14:21:03,375 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,376 - INFO - instance_data_object_uuid 42f8e26e-4707-41e4-8b0a-c099a8a4145c is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,376 - INFO - supporting data file UUID: 8fff4715-cce7-4f70-8fda-582dc3ce714f.
+2024-12-04 14:21:03,376 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/s_o2_cc-pVDZ.8fff4715-cce7-4f70-8fda-582dc3ce714f.chk.
+2024-12-04 14:21:03,376 - INFO - assuming s_o2_cc-pVDZ.8fff4715-cce7-4f70-8fda-582dc3ce714f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 14:21:03,376 - INFO - task UUID: 84243fc5-4284-4393-bb1d-b73bf600eb26...
+2024-12-04 14:21:03,377 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,377 - INFO - number of orbitals:  94
+2024-12-04 14:21:03,377 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 14:21:03,377 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 14:21:03,378 - INFO - moving on ...
+2024-12-04 14:21:03,378 - INFO - parsing ../problem_instances/problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
+2024-12-04 14:21:03,378 - INFO - problem_instance UUID: a8895776-3583-4884-fbc7-d6f9df21a7ac
+2024-12-04 14:21:03,378 - INFO - problem_instance short name: fe_red
+2024-12-04 14:21:03,378 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-04 14:21:03,378 - INFO - task UUID: 4970c526-817f-4c04-8d7e-797526d5948d...
+2024-12-04 14:21:03,378 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 14:21:03,378 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 14:21:03,378 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 14:21:03,379 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,380 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,380 - INFO - number of supporting files: 1
+2024-12-04 14:21:03,380 - INFO - supporting data file UUID: 79e71b3e-6364-4972-b4b3-07841fa8ba97.
+2024-12-04 14:21:03,380 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.gz.
+2024-12-04 14:21:03,380 - INFO - assuming fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.gz is an FCIDUMP file.
+2024-12-04 14:21:03,389 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,389 - INFO - instance_data_object_uuid 79e71b3e-6364-4972-b4b3-07841fa8ba97 is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,389 - INFO - task UUID: d27fb590-4e90-4d5a-bdb8-37fbf22f528b...
+2024-12-04 14:21:03,389 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 14:21:03,389 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 14:21:03,389 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 14:21:03,390 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,391 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,391 - INFO - number of supporting files: 1
+2024-12-04 14:21:03,391 - INFO - supporting data file UUID: e8f72c80-2fde-4bdc-ac1e-07220942f1c2.
+2024-12-04 14:21:03,391 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.51_6acme_0.2_old.e8f72c80-2fde-4bdc-ac1e-07220942f1c2.gz.
+2024-12-04 14:21:03,391 - INFO - assuming fcidump.51_6acme_0.2_old.e8f72c80-2fde-4bdc-ac1e-07220942f1c2.gz is an FCIDUMP file.
+2024-12-04 14:21:03,400 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,400 - INFO - instance_data_object_uuid e8f72c80-2fde-4bdc-ac1e-07220942f1c2 is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,400 - INFO - task UUID: a7cd2501-2f67-4fcd-b428-f6620f3596fe...
+2024-12-04 14:21:03,400 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 14:21:03,401 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 14:21:03,401 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 14:21:03,402 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,402 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,402 - INFO - number of supporting files: 1
+2024-12-04 14:21:03,403 - INFO - supporting data file UUID: 4854c3ff-b3ce-462b-ab8e-0b132cd880d0.
+2024-12-04 14:21:03,403 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.52_6acme_0.2_old.4854c3ff-b3ce-462b-ab8e-0b132cd880d0.gz.
+2024-12-04 14:21:03,403 - INFO - assuming fcidump.52_6acme_0.2_old.4854c3ff-b3ce-462b-ab8e-0b132cd880d0.gz is an FCIDUMP file.
+2024-12-04 14:21:03,412 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,412 - INFO - instance_data_object_uuid 4854c3ff-b3ce-462b-ab8e-0b132cd880d0 is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,412 - INFO - task UUID: d3bcc63c-57ad-4346-8290-e36447186440...
+2024-12-04 14:21:03,412 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 14:21:03,413 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 14:21:03,413 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 14:21:03,414 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,415 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,415 - INFO - number of supporting files: 1
+2024-12-04 14:21:03,415 - INFO - supporting data file UUID: 379a0693-4ac3-4ff0-be33-7be3f6cad84f.
+2024-12-04 14:21:03,415 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.gz.
+2024-12-04 14:21:03,415 - INFO - assuming fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.gz is an FCIDUMP file.
+2024-12-04 14:21:03,424 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,425 - INFO - instance_data_object_uuid 379a0693-4ac3-4ff0-be33-7be3f6cad84f is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,425 - INFO - task UUID: 41907f9f-923d-49e3-80a9-519962110ae7...
+2024-12-04 14:21:03,425 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 14:21:03,425 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 14:21:03,425 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 14:21:03,426 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,427 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,427 - INFO - number of supporting files: 1
+2024-12-04 14:21:03,427 - INFO - supporting data file UUID: 22ab7092-61bb-401f-ac43-912ec10ea48b.
+2024-12-04 14:21:03,427 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.54_ts56_0.2_old.22ab7092-61bb-401f-ac43-912ec10ea48b.gz.
+2024-12-04 14:21:03,427 - INFO - assuming fcidump.54_ts56_0.2_old.22ab7092-61bb-401f-ac43-912ec10ea48b.gz is an FCIDUMP file.
+2024-12-04 14:21:03,437 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,437 - INFO - instance_data_object_uuid 22ab7092-61bb-401f-ac43-912ec10ea48b is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,437 - INFO - task UUID: ad9ceeaf-d7be-46b7-95a9-15bfd33f5022...
+2024-12-04 14:21:03,437 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 14:21:03,437 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 14:21:03,437 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 14:21:03,438 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,439 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,439 - INFO - number of supporting files: 1
+2024-12-04 14:21:03,439 - INFO - supporting data file UUID: 8a8780b0-a0ba-4b7e-9847-589302123e86.
+2024-12-04 14:21:03,439 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.55_ts56_0.2_old.8a8780b0-a0ba-4b7e-9847-589302123e86.gz.
+2024-12-04 14:21:03,439 - INFO - assuming fcidump.55_ts56_0.2_old.8a8780b0-a0ba-4b7e-9847-589302123e86.gz is an FCIDUMP file.
+2024-12-04 14:21:03,448 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,449 - INFO - instance_data_object_uuid 8a8780b0-a0ba-4b7e-9847-589302123e86 is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,449 - INFO - task UUID: adecdd92-73c7-416d-90da-b7a3da7ed50b...
+2024-12-04 14:21:03,449 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 14:21:03,449 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 14:21:03,449 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 14:21:03,450 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,451 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,451 - INFO - number of supporting files: 1
+2024-12-04 14:21:03,451 - INFO - supporting data file UUID: e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.
+2024-12-04 14:21:03,451 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.gz.
+2024-12-04 14:21:03,451 - INFO - assuming fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.gz is an FCIDUMP file.
+2024-12-04 14:21:03,460 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,461 - INFO - instance_data_object_uuid e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,461 - INFO - task UUID: 03c70feb-49b8-4113-831a-05e3ae55c66b...
+2024-12-04 14:21:03,461 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 14:21:03,461 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 14:21:03,461 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 14:21:03,462 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,463 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,463 - INFO - number of supporting files: 1
+2024-12-04 14:21:03,463 - INFO - supporting data file UUID: eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.
+2024-12-04 14:21:03,463 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.57_5_0.2_old.eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.gz.
+2024-12-04 14:21:03,463 - INFO - assuming fcidump.57_5_0.2_old.eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.gz is an FCIDUMP file.
+2024-12-04 14:21:03,472 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,473 - INFO - instance_data_object_uuid eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047 is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,473 - INFO - task UUID: 0e936335-6370-4587-92f0-02eafaf650ed...
+2024-12-04 14:21:03,473 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 14:21:03,473 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 14:21:03,473 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 14:21:03,474 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,475 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,475 - INFO - number of supporting files: 1
+2024-12-04 14:21:03,475 - INFO - supporting data file UUID: 5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.
+2024-12-04 14:21:03,475 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.58_5_0.2_old.5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.gz.
+2024-12-04 14:21:03,475 - INFO - assuming fcidump.58_5_0.2_old.5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.gz is an FCIDUMP file.
+2024-12-04 14:21:03,485 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,485 - INFO - instance_data_object_uuid 5f3178b5-0ad3-469a-ae08-e9ecdc637ed3 is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,485 - INFO - parsing ../problem_instances/problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json
+2024-12-04 14:21:03,485 - INFO - problem_instance UUID: 05abb33d-ecea-406f-8832-31a814b26dfd
+2024-12-04 14:21:03,485 - INFO - problem_instance short name: Fe_0
+2024-12-04 14:21:03,485 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 14:21:03,485 - INFO - task UUID: 5b8f4746-a08b-4ec5-92e2-ce55cc2fdb75...
+2024-12-04 14:21:03,487 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,487 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,487 - INFO - number of supporting files: 2
+2024-12-04 14:21:03,487 - INFO - supporting data file UUID: 133ec573-3d06-4582-b2f5-8afe8be8dbe3.
+2024-12-04 14:21:03,487 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe0_vdz.133ec573-3d06-4582-b2f5-8afe8be8dbe3.gz.
+2024-12-04 14:21:03,487 - INFO - assuming fcidump.Fe0_vdz.133ec573-3d06-4582-b2f5-8afe8be8dbe3.gz is an FCIDUMP file.
+2024-12-04 14:21:03,496 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,497 - INFO - instance_data_object_uuid 133ec573-3d06-4582-b2f5-8afe8be8dbe3 is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,497 - INFO - supporting data file UUID: 6644ed13-743e-4f98-8ab9-6c2abf88d032.
+2024-12-04 14:21:03,497 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Fe0_vdz.6644ed13-743e-4f98-8ab9-6c2abf88d032.chk.
+2024-12-04 14:21:03,497 - INFO - assuming Fe0_vdz.6644ed13-743e-4f98-8ab9-6c2abf88d032.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 14:21:03,497 - INFO - task UUID: c63f5f9b-ee73-4887-949b-dd1e74c31874...
+2024-12-04 14:21:03,498 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,498 - INFO - number of orbitals:  88
+2024-12-04 14:21:03,498 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 14:21:03,498 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 14:21:03,498 - INFO - moving on ...
+2024-12-04 14:21:03,498 - INFO - parsing ../problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json
+2024-12-04 14:21:03,499 - INFO - problem_instance UUID: e2212cdf-adef-454a-b218-05041d723c55
+2024-12-04 14:21:03,499 - INFO - problem_instance short name: MnO_0
+2024-12-04 14:21:03,499 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 14:21:03,499 - INFO - task UUID: f0ee8150-86e2-4f9e-ae35-95af38f3c69e...
+2024-12-04 14:21:03,500 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,500 - INFO - number of orbitals:  76
+2024-12-04 14:21:03,500 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 14:21:03,500 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 14:21:03,500 - INFO - moving on ...
+2024-12-04 14:21:03,500 - INFO - parsing ../problem_instances/problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json
+2024-12-04 14:21:03,500 - INFO - problem_instance UUID: 127cfea5-8a7d-45a0-9012-949816a0b8d9
+2024-12-04 14:21:03,500 - INFO - problem_instance short name: n_h3_0
+2024-12-04 14:21:03,500 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 14:21:03,500 - INFO - task UUID: 77c3a92c-066c-4043-a4a1-5e8324014d0b...
+2024-12-04 14:21:03,501 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,502 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,502 - INFO - number of supporting files: 2
+2024-12-04 14:21:03,502 - INFO - supporting data file UUID: 9820e181-088a-4b00-8a14-8cafb952ccdd.
+2024-12-04 14:21:03,502 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz.
+2024-12-04 14:21:03,502 - INFO - assuming fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz is an FCIDUMP file.
+2024-12-04 14:21:03,511 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,511 - INFO - instance_data_object_uuid 9820e181-088a-4b00-8a14-8cafb952ccdd is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,512 - INFO - supporting data file UUID: e3cda046-ae0d-47d9-b012-7f1e5f632f71.
+2024-12-04 14:21:03,512 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk.
+2024-12-04 14:21:03,512 - INFO - assuming n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 14:21:03,512 - INFO - task UUID: 1094e868-f84e-403b-9b54-50802b1cdb60...
+2024-12-04 14:21:03,513 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,513 - INFO - number of orbitals:  72
+2024-12-04 14:21:03,513 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 14:21:03,513 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 14:21:03,513 - INFO - moving on ...
+2024-12-04 14:21:03,513 - INFO - parsing ../problem_instances/problem_instance.ru_macho.b78a10f2-ce8a-43c0-69ec-4cf666d8e85c.json
+2024-12-04 14:21:03,514 - INFO - problem_instance UUID: b78a10f2-ce8a-43c0-69ec-4cf666d8e85c
+2024-12-04 14:21:03,514 - INFO - problem_instance short name: ru_macho
+2024-12-04 14:21:03,514 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-04 14:21:03,514 - INFO - task UUID: 4357d5bb-ed2b-466a-947b-e868afb81d3d...
+2024-12-04 14:21:03,514 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 14:21:03,514 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 14:21:03,514 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 14:21:03,515 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,516 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,516 - INFO - number of supporting files: 1
+2024-12-04 14:21:03,516 - INFO - supporting data file UUID: 1dc29784-ab7f-45a1-9821-31fea4363d74.
+2024-12-04 14:21:03,516 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz.
+2024-12-04 14:21:03,516 - INFO - assuming fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz is an FCIDUMP file.
+2024-12-04 14:21:03,525 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,525 - INFO - instance_data_object_uuid 1dc29784-ab7f-45a1-9821-31fea4363d74 is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,526 - INFO - task UUID: b164af91-a758-445c-8e78-610ffd2ad795...
+2024-12-04 14:21:03,526 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 14:21:03,526 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 14:21:03,526 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 14:21:03,527 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,528 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,528 - INFO - number of supporting files: 1
+2024-12-04 14:21:03,528 - INFO - supporting data file UUID: 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.
+2024-12-04 14:21:03,528 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz.
+2024-12-04 14:21:03,528 - INFO - assuming fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz is an FCIDUMP file.
+2024-12-04 14:21:03,538 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,538 - INFO - instance_data_object_uuid 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2 is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,538 - INFO - task UUID: 28bd4997-c04c-4914-9984-0101713041fe...
+2024-12-04 14:21:03,538 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 14:21:03,538 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 14:21:03,538 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 14:21:03,539 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,540 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,540 - INFO - number of supporting files: 1
+2024-12-04 14:21:03,540 - INFO - supporting data file UUID: 587f69a8-4295-4d6d-811e-0eacfbc5f6dd.
+2024-12-04 14:21:03,540 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz.
+2024-12-04 14:21:03,540 - INFO - assuming fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz is an FCIDUMP file.
+2024-12-04 14:21:03,549 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,550 - INFO - instance_data_object_uuid 587f69a8-4295-4d6d-811e-0eacfbc5f6dd is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,550 - INFO - task UUID: dcf2b441-b297-4a89-ae18-5778ec2d674d...
+2024-12-04 14:21:03,550 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 14:21:03,550 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 14:21:03,550 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 14:21:03,551 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,552 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,552 - INFO - number of supporting files: 1
+2024-12-04 14:21:03,552 - INFO - supporting data file UUID: 46aea10c-d57f-4133-9837-3c57d474d9a2.
+2024-12-04 14:21:03,552 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz.
+2024-12-04 14:21:03,552 - INFO - assuming fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz is an FCIDUMP file.
+2024-12-04 14:21:03,561 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,561 - INFO - instance_data_object_uuid 46aea10c-d57f-4133-9837-3c57d474d9a2 is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,561 - INFO - task UUID: 6346b7fe-a4a5-4b10-a79b-706d4339923e...
+2024-12-04 14:21:03,561 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 14:21:03,561 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 14:21:03,561 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 14:21:03,563 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,563 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,563 - INFO - number of supporting files: 1
+2024-12-04 14:21:03,563 - INFO - supporting data file UUID: 496aaf89-2cdf-43cf-8b25-246e915cc8b5.
+2024-12-04 14:21:03,563 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz.
+2024-12-04 14:21:03,563 - INFO - assuming fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz is an FCIDUMP file.
+2024-12-04 14:21:03,573 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,573 - INFO - instance_data_object_uuid 496aaf89-2cdf-43cf-8b25-246e915cc8b5 is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,573 - INFO - task UUID: 68db6781-dd54-43c4-b667-7b754c4d5cdb...
+2024-12-04 14:21:03,573 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 14:21:03,573 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 14:21:03,573 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 14:21:03,574 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,575 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,575 - INFO - number of supporting files: 1
+2024-12-04 14:21:03,575 - INFO - supporting data file UUID: 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.
+2024-12-04 14:21:03,575 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz.
+2024-12-04 14:21:03,575 - INFO - assuming fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz is an FCIDUMP file.
+2024-12-04 14:21:03,584 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,584 - INFO - instance_data_object_uuid 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7 is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,584 - INFO - task UUID: d3ecd428-ee03-4d8b-aa14-af4d935781ed...
+2024-12-04 14:21:03,584 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 14:21:03,584 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 14:21:03,584 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 14:21:03,585 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,586 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,586 - INFO - number of supporting files: 1
+2024-12-04 14:21:03,586 - INFO - supporting data file UUID: e5e63f77-dbaa-431c-a53f-93c0f4c0758d.
+2024-12-04 14:21:03,586 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.4_ts_ru_macho_co2_noncan_0.2_new.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.gz.
+2024-12-04 14:21:03,586 - INFO - assuming fcidump.4_ts_ru_macho_co2_noncan_0.2_new.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.gz is an FCIDUMP file.
+2024-12-04 14:21:03,594 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,595 - INFO - instance_data_object_uuid e5e63f77-dbaa-431c-a53f-93c0f4c0758d is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,595 - INFO - task UUID: 89253c8f-0f01-4046-a138-1bada22f0a6a...
+2024-12-04 14:21:03,595 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 14:21:03,595 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 14:21:03,595 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 14:21:03,596 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,597 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,597 - INFO - number of supporting files: 1
+2024-12-04 14:21:03,597 - INFO - supporting data file UUID: d7bea809-6e34-49f8-8daf-8d728dd18268.
+2024-12-04 14:21:03,597 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz.
+2024-12-04 14:21:03,597 - INFO - assuming fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz is an FCIDUMP file.
+2024-12-04 14:21:03,607 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,607 - INFO - instance_data_object_uuid d7bea809-6e34-49f8-8daf-8d728dd18268 is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,607 - INFO - task UUID: 842d2152-2f91-4dce-b088-7ed26afb2381...
+2024-12-04 14:21:03,607 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 14:21:03,607 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 14:21:03,607 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 14:21:03,608 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,609 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,609 - INFO - number of supporting files: 1
+2024-12-04 14:21:03,609 - INFO - supporting data file UUID: 73ae455f-a729-4fac-a626-5654b03c1ef5.
+2024-12-04 14:21:03,609 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.6_ts_ru_macho_melact_noncan_0.2_new.73ae455f-a729-4fac-a626-5654b03c1ef5.gz.
+2024-12-04 14:21:03,609 - INFO - assuming fcidump.6_ts_ru_macho_melact_noncan_0.2_new.73ae455f-a729-4fac-a626-5654b03c1ef5.gz is an FCIDUMP file.
+2024-12-04 14:21:03,618 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,618 - INFO - instance_data_object_uuid 73ae455f-a729-4fac-a626-5654b03c1ef5 is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,618 - INFO - parsing ../problem_instances/problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json
+2024-12-04 14:21:03,618 - INFO - problem_instance UUID: 5524b5e5-adba-4322-9808-69e75e4335b2
+2024-12-04 14:21:03,618 - INFO - problem_instance short name: h3_c_o_h_0
+2024-12-04 14:21:03,619 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 14:21:03,619 - INFO - task UUID: fc3586af-0290-4a4a-81e1-422a1d331a09...
+2024-12-04 14:21:03,620 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,620 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,620 - INFO - number of supporting files: 2
+2024-12-04 14:21:03,620 - INFO - supporting data file UUID: 26a32758-4c43-4add-a12e-7273b2ddfd0e.
+2024-12-04 14:21:03,620 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h3_c_o_h_cc-pVDZ.26a32758-4c43-4add-a12e-7273b2ddfd0e.gz.
+2024-12-04 14:21:03,620 - INFO - assuming fcidump.h3_c_o_h_cc-pVDZ.26a32758-4c43-4add-a12e-7273b2ddfd0e.gz is an FCIDUMP file.
+2024-12-04 14:21:03,629 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,629 - INFO - instance_data_object_uuid 26a32758-4c43-4add-a12e-7273b2ddfd0e is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,629 - INFO - supporting data file UUID: fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.
+2024-12-04 14:21:03,629 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h3_c_o_h_cc-pVDZ.fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.chk.
+2024-12-04 14:21:03,629 - INFO - assuming h3_c_o_h_cc-pVDZ.fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 14:21:03,629 - INFO - task UUID: 7ecc9a42-2b18-4179-81ec-583598fa579b...
+2024-12-04 14:21:03,630 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,630 - INFO - number of orbitals:  116
+2024-12-04 14:21:03,630 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 14:21:03,630 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 14:21:03,630 - INFO - moving on ...
+2024-12-04 14:21:03,630 - INFO - parsing ../problem_instances/problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
+2024-12-04 14:21:03,631 - INFO - problem_instance UUID: cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8
+2024-12-04 14:21:03,631 - INFO - problem_instance short name: mn_mono
+2024-12-04 14:21:03,631 - INFO - contains 8 associated tasks (Hamiltonians).
+2024-12-04 14:21:03,631 - INFO - task UUID: de3ea361-c2d3-4ab6-add4-ccd43cea6aa8...
+2024-12-04 14:21:03,631 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 14:21:03,631 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 14:21:03,631 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 14:21:03,632 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,633 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,633 - INFO - number of supporting files: 1
+2024-12-04 14:21:03,633 - INFO - supporting data file UUID: 68af0b80-3d27-4aba-84f9-bcdd30a9255b.
+2024-12-04 14:21:03,633 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz.
+2024-12-04 14:21:03,633 - INFO - assuming fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz is an FCIDUMP file.
+2024-12-04 14:21:03,642 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,642 - INFO - instance_data_object_uuid 68af0b80-3d27-4aba-84f9-bcdd30a9255b is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,642 - INFO - task UUID: 6c39d3a7-c71a-4049-a8c7-3a3a4b61d8da...
+2024-12-04 14:21:03,642 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 14:21:03,642 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 14:21:03,642 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 14:21:03,643 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,644 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,644 - INFO - number of supporting files: 1
+2024-12-04 14:21:03,644 - INFO - supporting data file UUID: 28a7820f-63fe-4920-aeec-a7ffe7e55d83.
+2024-12-04 14:21:03,644 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz.
+2024-12-04 14:21:03,644 - INFO - assuming fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz is an FCIDUMP file.
+2024-12-04 14:21:03,653 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,653 - INFO - instance_data_object_uuid 28a7820f-63fe-4920-aeec-a7ffe7e55d83 is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,653 - INFO - task UUID: 1ade03f3-06b1-4e95-b271-fea5a6343829...
+2024-12-04 14:21:03,653 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 14:21:03,653 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 14:21:03,653 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 14:21:03,654 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,655 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,655 - INFO - number of supporting files: 1
+2024-12-04 14:21:03,655 - INFO - supporting data file UUID: f738fcd6-7ddc-4d70-8ff9-4019e3718b04.
+2024-12-04 14:21:03,655 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz.
+2024-12-04 14:21:03,655 - INFO - assuming fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz is an FCIDUMP file.
+2024-12-04 14:21:03,664 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,664 - INFO - instance_data_object_uuid f738fcd6-7ddc-4d70-8ff9-4019e3718b04 is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,664 - INFO - task UUID: ff0da1e2-2c76-4589-aefa-c13bb1a1ef8f...
+2024-12-04 14:21:03,664 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 14:21:03,664 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 14:21:03,664 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 14:21:03,665 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,666 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,666 - INFO - number of supporting files: 1
+2024-12-04 14:21:03,666 - INFO - supporting data file UUID: 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.
+2024-12-04 14:21:03,666 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz.
+2024-12-04 14:21:03,666 - INFO - assuming fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz is an FCIDUMP file.
+2024-12-04 14:21:03,675 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,675 - INFO - instance_data_object_uuid 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,675 - INFO - task UUID: a9c90f98-6557-44d2-9ca0-0c9122f4080c...
+2024-12-04 14:21:03,675 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 14:21:03,675 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 14:21:03,675 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 14:21:03,676 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,677 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,677 - INFO - number of supporting files: 1
+2024-12-04 14:21:03,677 - INFO - supporting data file UUID: 027490ba-34f9-4340-89ab-27fd110d2821.
+2024-12-04 14:21:03,677 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz.
+2024-12-04 14:21:03,677 - INFO - assuming fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz is an FCIDUMP file.
+2024-12-04 14:21:03,686 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,686 - INFO - instance_data_object_uuid 027490ba-34f9-4340-89ab-27fd110d2821 is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,686 - INFO - task UUID: a16168e2-98cd-430d-a180-84f64b4d5e75...
+2024-12-04 14:21:03,686 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 14:21:03,686 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 14:21:03,686 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 14:21:03,687 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,688 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,688 - INFO - number of supporting files: 1
+2024-12-04 14:21:03,688 - INFO - supporting data file UUID: bae2da57-6a69-483e-95bc-b77f72ebfba8.
+2024-12-04 14:21:03,688 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz.
+2024-12-04 14:21:03,688 - INFO - assuming fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz is an FCIDUMP file.
+2024-12-04 14:21:03,697 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,697 - INFO - instance_data_object_uuid bae2da57-6a69-483e-95bc-b77f72ebfba8 is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,697 - INFO - task UUID: 590c2f0b-964b-4d09-96ad-101a9be59cab...
+2024-12-04 14:21:03,697 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 14:21:03,697 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 14:21:03,697 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 14:21:03,699 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,699 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,699 - INFO - number of supporting files: 1
+2024-12-04 14:21:03,699 - INFO - supporting data file UUID: 72343006-774e-4192-b481-fa840ed25573.
+2024-12-04 14:21:03,699 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz.
+2024-12-04 14:21:03,699 - INFO - assuming fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz is an FCIDUMP file.
+2024-12-04 14:21:03,708 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,709 - INFO - instance_data_object_uuid 72343006-774e-4192-b481-fa840ed25573 is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,709 - INFO - task UUID: 6e617348-d0b3-4b6d-9923-ea54ba5cf751...
+2024-12-04 14:21:03,709 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 14:21:03,709 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 14:21:03,709 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 14:21:03,710 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,710 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,710 - INFO - number of supporting files: 1
+2024-12-04 14:21:03,710 - INFO - supporting data file UUID: ea55abec-8253-445d-85fa-914948b5e5a5.
+2024-12-04 14:21:03,711 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz.
+2024-12-04 14:21:03,711 - INFO - assuming fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz is an FCIDUMP file.
+2024-12-04 14:21:03,719 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,719 - INFO - instance_data_object_uuid ea55abec-8253-445d-85fa-914948b5e5a5 is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,719 - INFO - parsing ../problem_instances/problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json
+2024-12-04 14:21:03,719 - INFO - problem_instance UUID: 67f72316-2262-44fb-8c0a-e159e1cd0cf0
+2024-12-04 14:21:03,719 - INFO - problem_instance short name: Sc_0
+2024-12-04 14:21:03,719 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 14:21:03,720 - INFO - task UUID: fb87d637-aaab-4e8f-8898-4ecca8bd0fe0...
+2024-12-04 14:21:03,721 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,721 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,721 - INFO - number of supporting files: 2
+2024-12-04 14:21:03,721 - INFO - supporting data file UUID: 9da0b1fb-c6a5-4da5-b390-3920e3c26154.
+2024-12-04 14:21:03,721 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc0_vdz.9da0b1fb-c6a5-4da5-b390-3920e3c26154.gz.
+2024-12-04 14:21:03,721 - INFO - assuming fcidump.Sc0_vdz.9da0b1fb-c6a5-4da5-b390-3920e3c26154.gz is an FCIDUMP file.
+2024-12-04 14:21:03,729 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,730 - INFO - instance_data_object_uuid 9da0b1fb-c6a5-4da5-b390-3920e3c26154 is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,730 - INFO - supporting data file UUID: 11066a5f-4cab-41ed-9bcf-bc34a77d52c6.
+2024-12-04 14:21:03,730 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Sc0_vdz.11066a5f-4cab-41ed-9bcf-bc34a77d52c6.chk.
+2024-12-04 14:21:03,730 - INFO - assuming Sc0_vdz.11066a5f-4cab-41ed-9bcf-bc34a77d52c6.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 14:21:03,730 - INFO - task UUID: 96c6a0d7-8a1e-4189-a934-833b80ade346...
+2024-12-04 14:21:03,731 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,731 - INFO - number of orbitals:  135
+2024-12-04 14:21:03,731 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 14:21:03,731 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 14:21:03,731 - INFO - moving on ...
+2024-12-04 14:21:03,731 - INFO - task UUID: dc1da839-0ccc-434c-bf9c-a3874ffc3b1c...
+2024-12-04 14:21:03,732 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,732 - INFO - number of orbitals:  88
+2024-12-04 14:21:03,732 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 14:21:03,732 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 14:21:03,732 - INFO - moving on ...
+2024-12-04 14:21:03,732 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
+2024-12-04 14:21:03,733 - INFO - problem_instance UUID: 3d3b9e8a-7842-4ca1-bd82-eddb9804972d
+2024-12-04 14:21:03,733 - INFO - problem_instance short name: planted_solution_0001
+2024-12-04 14:21:03,733 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 14:21:03,733 - INFO - task UUID: be3812d3-5975-4736-8a23-96d64e50e66a...
+2024-12-04 14:21:03,734 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,734 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,734 - INFO - number of supporting files: 1
+2024-12-04 14:21:03,734 - INFO - supporting data file UUID: 3add17d8-cb86-4ae5-8474-96d272269d80.
+2024-12-04 14:21:03,734 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz.
+2024-12-04 14:21:03,734 - INFO - assuming fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz is an FCIDUMP file.
+2024-12-04 14:21:03,743 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,743 - INFO - instance_data_object_uuid 3add17d8-cb86-4ae5-8474-96d272269d80 is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,743 - INFO - parsing ../problem_instances/problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json
+2024-12-04 14:21:03,743 - INFO - problem_instance UUID: 25fd617b-8e7f-4422-9e97-cc3f6b0d3876
+2024-12-04 14:21:03,743 - INFO - problem_instance short name: h2_c_o_0
+2024-12-04 14:21:03,743 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 14:21:03,743 - INFO - task UUID: d58cb72b-e144-4164-aec0-309aaef6394c...
+2024-12-04 14:21:03,744 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,745 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,745 - INFO - number of supporting files: 2
+2024-12-04 14:21:03,745 - INFO - supporting data file UUID: d3d8851e-f3df-490c-975a-467933bd9fa1.
+2024-12-04 14:21:03,745 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz.
+2024-12-04 14:21:03,745 - INFO - assuming fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz is an FCIDUMP file.
+2024-12-04 14:21:03,754 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,754 - INFO - instance_data_object_uuid d3d8851e-f3df-490c-975a-467933bd9fa1 is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,754 - INFO - supporting data file UUID: 25a78420-0b29-4de5-acdc-104aa0f0b9fb.
+2024-12-04 14:21:03,754 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk.
+2024-12-04 14:21:03,754 - INFO - assuming h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 14:21:03,754 - INFO - task UUID: ed09e1bf-40f3-4bf0-b9c7-7bb1990c5cae...
+2024-12-04 14:21:03,755 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,755 - INFO - number of orbitals:  88
+2024-12-04 14:21:03,755 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 14:21:03,755 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 14:21:03,755 - INFO - moving on ...
+2024-12-04 14:21:03,755 - INFO - parsing ../problem_instances/problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json
+2024-12-04 14:21:03,756 - INFO - problem_instance UUID: 3301a356-21a9-472b-8021-f02f4d2c9eec
+2024-12-04 14:21:03,756 - INFO - problem_instance short name: li2_0
+2024-12-04 14:21:03,756 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 14:21:03,756 - INFO - task UUID: e7d3b8bd-ff6c-44f6-8a9e-b9b75396cee0...
+2024-12-04 14:21:03,757 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,757 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,757 - INFO - number of supporting files: 2
+2024-12-04 14:21:03,757 - INFO - supporting data file UUID: 243670ee-2d2e-4d90-abc1-16938a04a80b.
+2024-12-04 14:21:03,757 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz.
+2024-12-04 14:21:03,757 - INFO - assuming fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz is an FCIDUMP file.
+2024-12-04 14:21:03,766 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,766 - INFO - instance_data_object_uuid 243670ee-2d2e-4d90-abc1-16938a04a80b is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,766 - INFO - supporting data file UUID: 948cb44e-e229-4be7-ba48-8ee73e042a6a.
+2024-12-04 14:21:03,766 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk.
+2024-12-04 14:21:03,766 - INFO - assuming li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 14:21:03,766 - INFO - task UUID: aaa24a30-ade6-44a6-b6aa-51bf54c31eef...
+2024-12-04 14:21:03,767 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,767 - INFO - number of orbitals:  110
+2024-12-04 14:21:03,767 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 14:21:03,767 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 14:21:03,767 - INFO - moving on ...
+2024-12-04 14:21:03,767 - INFO - task UUID: 410cd417-988a-4f7f-99ad-93dda7eacdcb...
+2024-12-04 14:21:03,768 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,769 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,769 - INFO - number of supporting files: 2
+2024-12-04 14:21:03,769 - INFO - supporting data file UUID: 26d2547c-96a4-400d-9528-9987ae6699b2.
+2024-12-04 14:21:03,769 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVTZ.26d2547c-96a4-400d-9528-9987ae6699b2.gz.
+2024-12-04 14:21:03,769 - INFO - assuming fcidump.li2_cc-pVTZ.26d2547c-96a4-400d-9528-9987ae6699b2.gz is an FCIDUMP file.
+2024-12-04 14:21:03,777 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,778 - INFO - instance_data_object_uuid 26d2547c-96a4-400d-9528-9987ae6699b2 is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,778 - INFO - supporting data file UUID: e51ca409-0d43-4958-b89d-b0a3906c91d5.
+2024-12-04 14:21:03,778 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVTZ.e51ca409-0d43-4958-b89d-b0a3906c91d5.chk.
+2024-12-04 14:21:03,778 - INFO - assuming li2_cc-pVTZ.e51ca409-0d43-4958-b89d-b0a3906c91d5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 14:21:03,778 - INFO - parsing ../problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json
+2024-12-04 14:21:03,778 - INFO - problem_instance UUID: 379781b8-5732-492e-9fca-6fad3fc3692a
+2024-12-04 14:21:03,778 - INFO - problem_instance short name: c_h3_cl_0
+2024-12-04 14:21:03,778 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 14:21:03,778 - INFO - task UUID: 0667179a-19eb-44b9-a544-dae8793fdc3f...
+2024-12-04 14:21:03,779 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,779 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,780 - INFO - number of supporting files: 2
+2024-12-04 14:21:03,780 - INFO - supporting data file UUID: 80298b55-8915-462f-8f20-e4332c94ed41.
+2024-12-04 14:21:03,780 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h3_cl_cc-pVDZ.80298b55-8915-462f-8f20-e4332c94ed41.gz.
+2024-12-04 14:21:03,780 - INFO - assuming fcidump.c_h3_cl_cc-pVDZ.80298b55-8915-462f-8f20-e4332c94ed41.gz is an FCIDUMP file.
+2024-12-04 14:21:03,788 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,789 - INFO - instance_data_object_uuid 80298b55-8915-462f-8f20-e4332c94ed41 is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,789 - INFO - supporting data file UUID: a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.
+2024-12-04 14:21:03,789 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h3_cl_cc-pVDZ.a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.chk.
+2024-12-04 14:21:03,789 - INFO - assuming c_h3_cl_cc-pVDZ.a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 14:21:03,789 - INFO - task UUID: ae315bef-f3c6-4c84-93c5-0d8ab510ece3...
+2024-12-04 14:21:03,790 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,790 - INFO - number of orbitals:  106
+2024-12-04 14:21:03,790 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 14:21:03,790 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 14:21:03,790 - INFO - moving on ...
+2024-12-04 14:21:03,790 - INFO - parsing ../problem_instances/problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json
+2024-12-04 14:21:03,791 - INFO - problem_instance UUID: 9823b0dd-87b6-4793-9741-e8cbcf2b50c0
+2024-12-04 14:21:03,791 - INFO - problem_instance short name: Ti_1
+2024-12-04 14:21:03,791 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 14:21:03,791 - INFO - task UUID: 2cd76a23-0514-458a-b588-94e2d10564d3...
+2024-12-04 14:21:03,792 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,792 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,792 - INFO - number of supporting files: 2
+2024-12-04 14:21:03,792 - INFO - supporting data file UUID: 760e312c-9982-486d-b50e-d9acb003aedc.
+2024-12-04 14:21:03,792 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti1_vdz.760e312c-9982-486d-b50e-d9acb003aedc.gz.
+2024-12-04 14:21:03,792 - INFO - assuming fcidump.Ti1_vdz.760e312c-9982-486d-b50e-d9acb003aedc.gz is an FCIDUMP file.
+2024-12-04 14:21:03,801 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,801 - INFO - instance_data_object_uuid 760e312c-9982-486d-b50e-d9acb003aedc is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,801 - INFO - supporting data file UUID: c4414ea6-320e-4c98-89ef-cc16d7932fd7.
+2024-12-04 14:21:03,801 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Ti1_vdz.c4414ea6-320e-4c98-89ef-cc16d7932fd7.chk.
+2024-12-04 14:21:03,801 - INFO - assuming Ti1_vdz.c4414ea6-320e-4c98-89ef-cc16d7932fd7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 14:21:03,802 - INFO - task UUID: c7049602-5460-4277-8148-d9c66012f8f0...
+2024-12-04 14:21:03,802 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,803 - INFO - number of orbitals:  88
+2024-12-04 14:21:03,803 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 14:21:03,803 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 14:21:03,803 - INFO - moving on ...
+2024-12-04 14:21:03,803 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
+2024-12-04 14:21:03,803 - INFO - problem_instance UUID: bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8
+2024-12-04 14:21:03,803 - INFO - problem_instance short name: planted_solution_0010
+2024-12-04 14:21:03,803 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 14:21:03,803 - INFO - task UUID: 7cc1ed5c-0dcb-4315-9e51-2ae94b5cdd02...
+2024-12-04 14:21:03,804 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,804 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,804 - INFO - number of supporting files: 1
+2024-12-04 14:21:03,804 - INFO - supporting data file UUID: eea867d0-285e-462d-94ab-15579c782be7.
+2024-12-04 14:21:03,804 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz.
+2024-12-04 14:21:03,804 - INFO - assuming fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz is an FCIDUMP file.
+2024-12-04 14:21:03,813 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,813 - INFO - instance_data_object_uuid eea867d0-285e-462d-94ab-15579c782be7 is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,813 - INFO - parsing ../problem_instances/problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json
+2024-12-04 14:21:03,814 - INFO - problem_instance UUID: e3e78b41-577d-4536-a63f-7e968eeb6493
+2024-12-04 14:21:03,814 - INFO - problem_instance short name: f2_0
+2024-12-04 14:21:03,814 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 14:21:03,814 - INFO - task UUID: 94fc2317-29af-43a1-aaec-dade9850ca27...
+2024-12-04 14:21:03,815 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,815 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,815 - INFO - number of supporting files: 2
+2024-12-04 14:21:03,815 - INFO - supporting data file UUID: ac269a87-2bc4-458e-8f4a-64f524c77044.
+2024-12-04 14:21:03,815 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz.
+2024-12-04 14:21:03,815 - INFO - assuming fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz is an FCIDUMP file.
+2024-12-04 14:21:03,824 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,824 - INFO - instance_data_object_uuid ac269a87-2bc4-458e-8f4a-64f524c77044 is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,824 - INFO - supporting data file UUID: 6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.
+2024-12-04 14:21:03,824 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk.
+2024-12-04 14:21:03,824 - INFO - assuming f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 14:21:03,824 - INFO - task UUID: fa8e83f2-cec5-4609-9b77-d713608a6b53...
+2024-12-04 14:21:03,825 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,826 - INFO - number of orbitals:  110
+2024-12-04 14:21:03,826 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 14:21:03,826 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 14:21:03,826 - INFO - moving on ...
+2024-12-04 14:21:03,826 - INFO - task UUID: 3fb371ad-c738-40ae-b9ae-80e5bce8f2ac...
+2024-12-04 14:21:03,827 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,827 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,827 - INFO - number of supporting files: 2
+2024-12-04 14:21:03,827 - INFO - supporting data file UUID: 3c3967d4-17c1-4947-9465-b9223b01e694.
+2024-12-04 14:21:03,827 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVTZ.3c3967d4-17c1-4947-9465-b9223b01e694.gz.
+2024-12-04 14:21:03,827 - INFO - assuming fcidump.f2_cc-pVTZ.3c3967d4-17c1-4947-9465-b9223b01e694.gz is an FCIDUMP file.
+2024-12-04 14:21:03,836 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,836 - INFO - instance_data_object_uuid 3c3967d4-17c1-4947-9465-b9223b01e694 is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,836 - INFO - supporting data file UUID: 8627efa5-5412-4e91-9cd0-2a582c3c7c20.
+2024-12-04 14:21:03,836 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVTZ.8627efa5-5412-4e91-9cd0-2a582c3c7c20.chk.
+2024-12-04 14:21:03,836 - INFO - assuming f2_cc-pVTZ.8627efa5-5412-4e91-9cd0-2a582c3c7c20.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 14:21:03,836 - INFO - parsing ../problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json
+2024-12-04 14:21:03,836 - INFO - problem_instance UUID: b1c5ac4e-9b94-4e89-9557-da2026933172
+2024-12-04 14:21:03,837 - INFO - problem_instance short name: c2_h6_0
+2024-12-04 14:21:03,837 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 14:21:03,837 - INFO - task UUID: 15a25e30-cba9-4f63-80a6-ef95a8c79d41...
+2024-12-04 14:21:03,838 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,838 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,838 - INFO - number of supporting files: 2
+2024-12-04 14:21:03,838 - INFO - supporting data file UUID: da21513f-c490-45e2-8ce9-1c7a511ca925.
+2024-12-04 14:21:03,838 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h6_cc-pVDZ.da21513f-c490-45e2-8ce9-1c7a511ca925.gz.
+2024-12-04 14:21:03,838 - INFO - assuming fcidump.c2_h6_cc-pVDZ.da21513f-c490-45e2-8ce9-1c7a511ca925.gz is an FCIDUMP file.
+2024-12-04 14:21:03,847 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,847 - INFO - instance_data_object_uuid da21513f-c490-45e2-8ce9-1c7a511ca925 is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,847 - INFO - supporting data file UUID: 3f2b2cd3-e675-403f-bea0-92e5f2a909aa.
+2024-12-04 14:21:03,847 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h6_cc-pVDZ.3f2b2cd3-e675-403f-bea0-92e5f2a909aa.chk.
+2024-12-04 14:21:03,847 - INFO - assuming c2_h6_cc-pVDZ.3f2b2cd3-e675-403f-bea0-92e5f2a909aa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 14:21:03,847 - INFO - parsing ../problem_instances/problem_instance.benzene.f377cc27-366a-45af-b45a-c8478e4b6199.json
+2024-12-04 14:21:03,847 - INFO - problem_instance UUID: f377cc27-366a-45af-b45a-c8478e4b6199
+2024-12-04 14:21:03,848 - INFO - problem_instance short name: benzene
+2024-12-04 14:21:03,848 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 14:21:03,848 - INFO - task UUID: b86457a4-abf4-43c9-9c08-2397e95b7c0f...
+2024-12-04 14:21:03,848 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 14:21:03,848 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 14:21:03,848 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 14:21:03,849 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,849 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,849 - INFO - number of supporting files: 1
+2024-12-04 14:21:03,849 - INFO - supporting data file UUID: 4c655f65-1899-469c-975a-a3caec750697.
+2024-12-04 14:21:03,850 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz.
+2024-12-04 14:21:03,850 - INFO - assuming FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz is an FCIDUMP file.
+2024-12-04 14:21:03,858 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,859 - INFO - instance_data_object_uuid 4c655f65-1899-469c-975a-a3caec750697 is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,859 - INFO - task UUID: 7148b36a-0571-4a41-9239-19a97339f68a...
+2024-12-04 14:21:03,859 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 14:21:03,859 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 14:21:03,859 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 14:21:03,860 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,861 - INFO - number of orbitals:  108
+2024-12-04 14:21:03,861 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 14:21:03,861 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 14:21:03,861 - INFO - moving on ...
+2024-12-04 14:21:03,861 - INFO - parsing ../problem_instances/problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json
+2024-12-04 14:21:03,861 - INFO - problem_instance UUID: e48e7467-1fcd-478b-a599-f4ce881c57b9
+2024-12-04 14:21:03,861 - INFO - problem_instance short name: li_f_0
+2024-12-04 14:21:03,861 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 14:21:03,861 - INFO - task UUID: 80043b93-039c-4d5a-abcb-84b8f25f7abb...
+2024-12-04 14:21:03,862 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,862 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,862 - INFO - number of supporting files: 2
+2024-12-04 14:21:03,862 - INFO - supporting data file UUID: 19cf5a4d-e90f-4ab1-a062-b20089724a63.
+2024-12-04 14:21:03,862 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz.
+2024-12-04 14:21:03,863 - INFO - assuming fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz is an FCIDUMP file.
+2024-12-04 14:21:03,872 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,872 - INFO - instance_data_object_uuid 19cf5a4d-e90f-4ab1-a062-b20089724a63 is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,872 - INFO - supporting data file UUID: e04452b6-2617-4dd7-a493-1d3e5e02639a.
+2024-12-04 14:21:03,872 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk.
+2024-12-04 14:21:03,872 - INFO - assuming li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 14:21:03,872 - INFO - task UUID: 0485949f-722c-49ee-a748-eec54801f021...
+2024-12-04 14:21:03,873 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,873 - INFO - number of orbitals:  110
+2024-12-04 14:21:03,873 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 14:21:03,873 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 14:21:03,873 - INFO - moving on ...
+2024-12-04 14:21:03,873 - INFO - task UUID: b80345ff-5df9-4fb3-86ab-0a25188b296d...
+2024-12-04 14:21:03,874 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,875 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,875 - INFO - number of supporting files: 2
+2024-12-04 14:21:03,875 - INFO - supporting data file UUID: c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.
+2024-12-04 14:21:03,875 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVTZ.c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.gz.
+2024-12-04 14:21:03,875 - INFO - assuming fcidump.li_f_cc-pVTZ.c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.gz is an FCIDUMP file.
+2024-12-04 14:21:03,883 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,883 - INFO - instance_data_object_uuid c0df5db1-1bc0-40f5-9cff-6aa2867aba7c is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,883 - INFO - supporting data file UUID: b2aa1a42-9ae2-4fb8-b947-725b7cfe1124.
+2024-12-04 14:21:03,883 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVTZ.b2aa1a42-9ae2-4fb8-b947-725b7cfe1124.chk.
+2024-12-04 14:21:03,883 - INFO - assuming li_f_cc-pVTZ.b2aa1a42-9ae2-4fb8-b947-725b7cfe1124.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 14:21:03,883 - INFO - parsing ../problem_instances/problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json
+2024-12-04 14:21:03,884 - INFO - problem_instance UUID: 6d355019-13aa-41fc-a530-31d5f968ba22
+2024-12-04 14:21:03,884 - INFO - problem_instance short name: li_h_0
+2024-12-04 14:21:03,884 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 14:21:03,884 - INFO - task UUID: 92917287-d937-410c-bb70-c1f34224fab7...
+2024-12-04 14:21:03,885 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,885 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,885 - INFO - number of supporting files: 2
+2024-12-04 14:21:03,885 - INFO - supporting data file UUID: 9c6f0876-5690-4391-a98c-0347d111257e.
+2024-12-04 14:21:03,885 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz.
+2024-12-04 14:21:03,885 - INFO - assuming fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz is an FCIDUMP file.
+2024-12-04 14:21:03,893 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,894 - INFO - instance_data_object_uuid 9c6f0876-5690-4391-a98c-0347d111257e is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,894 - INFO - supporting data file UUID: 0be93350-ebd5-4fd0-bbbe-029a7cc7681b.
+2024-12-04 14:21:03,894 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk.
+2024-12-04 14:21:03,894 - INFO - assuming li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 14:21:03,894 - INFO - task UUID: 13b4bdcc-1cef-419a-92b1-156febff71d4...
+2024-12-04 14:21:03,895 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,895 - INFO - number of orbitals:  85
+2024-12-04 14:21:03,895 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 14:21:03,895 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 14:21:03,895 - INFO - moving on ...
+2024-12-04 14:21:03,895 - INFO - task UUID: d15db194-aa2d-4de9-8f86-fcffeb82f38b...
+2024-12-04 14:21:03,896 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,896 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,896 - INFO - number of supporting files: 2
+2024-12-04 14:21:03,896 - INFO - supporting data file UUID: 02d12f52-ff42-4adf-99b9-acada93cb96b.
+2024-12-04 14:21:03,896 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.gz.
+2024-12-04 14:21:03,896 - INFO - assuming fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.gz is an FCIDUMP file.
+2024-12-04 14:21:03,905 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,905 - INFO - instance_data_object_uuid 02d12f52-ff42-4adf-99b9-acada93cb96b is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,905 - INFO - supporting data file UUID: 17337d1b-d2a5-4121-bf4a-d7236edd5c05.
+2024-12-04 14:21:03,905 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVTZ.17337d1b-d2a5-4121-bf4a-d7236edd5c05.chk.
+2024-12-04 14:21:03,905 - INFO - assuming li_h_cc-pVTZ.17337d1b-d2a5-4121-bf4a-d7236edd5c05.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 14:21:03,905 - INFO - parsing ../problem_instances/problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json
+2024-12-04 14:21:03,906 - INFO - problem_instance UUID: 68f1a091-8652-4095-ba31-56f0e02e27d3
+2024-12-04 14:21:03,906 - INFO - problem_instance short name: si_o_0
+2024-12-04 14:21:03,906 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 14:21:03,906 - INFO - task UUID: 88a6b9fd-e159-4059-9ee5-ba718fd624dc...
+2024-12-04 14:21:03,907 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,907 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,907 - INFO - number of supporting files: 2
+2024-12-04 14:21:03,907 - INFO - supporting data file UUID: ab244b36-ab52-4cce-b50a-2b04d8c548e7.
+2024-12-04 14:21:03,907 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz.
+2024-12-04 14:21:03,907 - INFO - assuming fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz is an FCIDUMP file.
+2024-12-04 14:21:03,915 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,916 - INFO - instance_data_object_uuid ab244b36-ab52-4cce-b50a-2b04d8c548e7 is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,916 - INFO - supporting data file UUID: c2098b79-b369-4b4b-be59-d4e3953debbd.
+2024-12-04 14:21:03,916 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk.
+2024-12-04 14:21:03,916 - INFO - assuming si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 14:21:03,916 - INFO - task UUID: cca08104-f5f6-407f-9c62-faadc8f29bec...
+2024-12-04 14:21:03,917 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,917 - INFO - number of orbitals:  114
+2024-12-04 14:21:03,917 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 14:21:03,917 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 14:21:03,917 - INFO - moving on ...
+2024-12-04 14:21:03,917 - INFO - task UUID: 8aa559b0-3aae-4850-a2d7-14e037ce26c0...
+2024-12-04 14:21:03,918 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,918 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,918 - INFO - number of supporting files: 2
+2024-12-04 14:21:03,918 - INFO - supporting data file UUID: 1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7.
+2024-12-04 14:21:03,918 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVTZ.1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7.gz.
+2024-12-04 14:21:03,919 - INFO - assuming fcidump.si_o_cc-pVTZ.1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7.gz is an FCIDUMP file.
+2024-12-04 14:21:03,927 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,927 - INFO - instance_data_object_uuid 1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7 is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,927 - INFO - supporting data file UUID: b37630a8-c0e0-4a2f-950f-b132623cf31c.
+2024-12-04 14:21:03,927 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_o_cc-pVTZ.b37630a8-c0e0-4a2f-950f-b132623cf31c.chk.
+2024-12-04 14:21:03,927 - INFO - assuming si_o_cc-pVTZ.b37630a8-c0e0-4a2f-950f-b132623cf31c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 14:21:03,927 - INFO - parsing ../problem_instances/problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json
+2024-12-04 14:21:03,927 - INFO - problem_instance UUID: 208f2e50-2b56-4e72-815a-cba5cec1264c
+2024-12-04 14:21:03,927 - INFO - problem_instance short name: h2_s_0
+2024-12-04 14:21:03,928 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 14:21:03,928 - INFO - task UUID: f2f09d9f-8328-4d4a-ba91-089f9e56bf0d...
+2024-12-04 14:21:03,929 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,929 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,929 - INFO - number of supporting files: 2
+2024-12-04 14:21:03,929 - INFO - supporting data file UUID: 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.
+2024-12-04 14:21:03,929 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz.
+2024-12-04 14:21:03,929 - INFO - assuming fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz is an FCIDUMP file.
+2024-12-04 14:21:03,937 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,938 - INFO - instance_data_object_uuid 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9 is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,938 - INFO - supporting data file UUID: b28fc567-776a-49e9-b537-f885125f2e41.
+2024-12-04 14:21:03,938 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk.
+2024-12-04 14:21:03,938 - INFO - assuming h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 14:21:03,938 - INFO - task UUID: 3d5186f9-82b3-4de0-9bc1-242d7bdb678a...
+2024-12-04 14:21:03,939 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,939 - INFO - number of orbitals:  119
+2024-12-04 14:21:03,939 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 14:21:03,939 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 14:21:03,939 - INFO - moving on ...
+2024-12-04 14:21:03,939 - INFO - task UUID: ec0baf59-05f5-49df-b5e5-8f887d822a10...
+2024-12-04 14:21:03,940 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,940 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,940 - INFO - number of supporting files: 2
+2024-12-04 14:21:03,940 - INFO - supporting data file UUID: 83f0f242-e184-4581-a77a-f019731d8a6f.
+2024-12-04 14:21:03,941 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVTZ.83f0f242-e184-4581-a77a-f019731d8a6f.gz.
+2024-12-04 14:21:03,941 - INFO - assuming fcidump.h2_s_cc-pVTZ.83f0f242-e184-4581-a77a-f019731d8a6f.gz is an FCIDUMP file.
+2024-12-04 14:21:03,949 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,950 - INFO - instance_data_object_uuid 83f0f242-e184-4581-a77a-f019731d8a6f is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,950 - INFO - supporting data file UUID: 2081f24a-d7ea-452a-b9bc-9901d06282d6.
+2024-12-04 14:21:03,950 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVTZ.2081f24a-d7ea-452a-b9bc-9901d06282d6.chk.
+2024-12-04 14:21:03,950 - INFO - assuming h2_s_cc-pVTZ.2081f24a-d7ea-452a-b9bc-9901d06282d6.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 14:21:03,950 - INFO - parsing ../problem_instances/problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json
+2024-12-04 14:21:03,950 - INFO - problem_instance UUID: d5c7ab73-dfc1-499e-9027-601476004107
+2024-12-04 14:21:03,950 - INFO - problem_instance short name: Cu_1
+2024-12-04 14:21:03,950 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 14:21:03,950 - INFO - task UUID: 5f5fee92-5821-4d38-a54a-d204660f205f...
+2024-12-04 14:21:03,951 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,951 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,951 - INFO - number of supporting files: 2
+2024-12-04 14:21:03,951 - INFO - supporting data file UUID: 6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.
+2024-12-04 14:21:03,952 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu1_vdz.6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.gz.
+2024-12-04 14:21:03,952 - INFO - assuming fcidump.Cu1_vdz.6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.gz is an FCIDUMP file.
+2024-12-04 14:21:03,960 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,961 - INFO - instance_data_object_uuid 6facf2d4-6cb3-49b6-8b66-3bd21c1461ec is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,961 - INFO - supporting data file UUID: 36737c9f-2f69-4963-91a1-daf7a2a3fcfd.
+2024-12-04 14:21:03,961 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cu1_vdz.36737c9f-2f69-4963-91a1-daf7a2a3fcfd.chk.
+2024-12-04 14:21:03,961 - INFO - assuming Cu1_vdz.36737c9f-2f69-4963-91a1-daf7a2a3fcfd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 14:21:03,961 - INFO - task UUID: 1c7f5399-8982-4daf-81a5-7cef4e4588cc...
+2024-12-04 14:21:03,962 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,962 - INFO - number of orbitals:  88
+2024-12-04 14:21:03,962 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 14:21:03,962 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 14:21:03,962 - INFO - moving on ...
+2024-12-04 14:21:03,962 - INFO - parsing ../problem_instances/problem_instance.cr_dimer.8ed1a800-a4c6-4bff-a6de-cb220554c42f.json
+2024-12-04 14:21:03,962 - INFO - problem_instance UUID: 8ed1a800-a4c6-4bff-a6de-cb220554c42f
+2024-12-04 14:21:03,962 - INFO - problem_instance short name: cr_dimer
+2024-12-04 14:21:03,963 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-04 14:21:03,963 - INFO - task UUID: 9030e9c9-0323-413c-a98e-aba16b180ba7...
+2024-12-04 14:21:03,963 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 14:21:03,963 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 14:21:03,963 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 14:21:03,964 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,964 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,964 - INFO - number of supporting files: 1
+2024-12-04 14:21:03,964 - INFO - supporting data file UUID: 3092dd74-660d-4c7a-9d43-16d1436e084b.
+2024-12-04 14:21:03,964 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz.
+2024-12-04 14:21:03,964 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz is an FCIDUMP file.
+2024-12-04 14:21:03,973 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,973 - INFO - instance_data_object_uuid 3092dd74-660d-4c7a-9d43-16d1436e084b is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,973 - INFO - task UUID: c7c653b0-4440-4a36-a66b-8b81a9a351c7...
+2024-12-04 14:21:03,974 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 14:21:03,974 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 14:21:03,974 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 14:21:03,975 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,975 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,975 - INFO - number of supporting files: 1
+2024-12-04 14:21:03,975 - INFO - supporting data file UUID: 96843098-e69d-4d1f-8a88-5b24826f7390.
+2024-12-04 14:21:03,975 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz.
+2024-12-04 14:21:03,975 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz is an FCIDUMP file.
+2024-12-04 14:21:03,985 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,985 - INFO - instance_data_object_uuid 96843098-e69d-4d1f-8a88-5b24826f7390 is already in the feature database.  Skipping it!
+2024-12-04 14:21:03,985 - INFO - task UUID: 82f35801-6276-4090-a9aa-b821d94708d4...
+2024-12-04 14:21:03,985 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 14:21:03,985 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 14:21:03,985 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 14:21:03,987 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 14:21:03,987 - INFO - attempting to process the Hamiltonian...
+2024-12-04 14:21:03,987 - INFO - number of supporting files: 1
+2024-12-04 14:21:03,987 - INFO - supporting data file UUID: 673dfe91-d90e-4ecd-8560-d6d74de11070.
+2024-12-04 14:21:03,987 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_cc-pvdz-dk_ne_12.673dfe91-d90e-4ecd-8560-d6d74de11070.gz.
+2024-12-04 14:21:03,987 - INFO - assuming FCIDUMP_d_1.68_b_cc-pvdz-dk_ne_12.673dfe91-d90e-4ecd-8560-d6d74de11070.gz is an FCIDUMP file.
+2024-12-04 14:21:03,996 - INFO - number of entries in Hamiltonian_features.csv:  154
+2024-12-04 14:21:03,997 - INFO - did NOT find instance_data_object_uuid 673dfe91-d90e-4ecd-8560-d6d74de11070 in database.
+2024-12-04 14:21:03,997 - INFO - Processing instance_data_object_uuid 673dfe91-d90e-4ecd-8560-d6d74de11070 ...
+2024-12-04 14:21:03,997 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_cc-pvdz-dk_ne_12.673dfe91-d90e-4ecd-8560-d6d74de11070.gz...
+2024-12-04 14:21:04,002 - INFO - Connected (version 2.0, client 0)
+2024-12-04 14:21:04,516 - INFO - Authentication (publickey) successful!
+2024-12-04 14:21:04,542 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-04 14:21:08,146 - INFO - [chan 0] sftp session closed.
+2024-12-04 14:21:08,146 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-04 14:21:08,146 - INFO - decompressing file FCIDUMP_d_1.68_b_cc-pvdz-dk_ne_12.673dfe91-d90e-4ecd-8560-d6d74de11070.gz...
+2024-12-04 14:21:08,840 - INFO - this script has been running for 4.24 hours.
+2024-12-04 14:21:08,840 - INFO - ===============================================
+2024-12-04 14:21:08,840 - INFO - calculating Hamiltonian features...
+2024-12-04 14:21:08,840 - INFO - reading data from FCIDUMP_d_1.68_b_cc-pvdz-dk_ne_12.673dfe91-d90e-4ecd-8560-d6d74de11070
+2024-12-04 14:21:14,837 - INFO - finished reading FCIDUMP data.
+2024-12-04 14:21:14,837 - INFO - data['NORB']: 68
+2024-12-04 14:21:14,837 - INFO - len(data['H1']): 68
+2024-12-04 14:21:14,837 - INFO - ao2mo.restore...
+2024-12-04 14:21:14,868 - INFO - done.
+2024-12-04 14:21:14,868 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-04 14:21:14,868 - INFO - done.
+2024-12-04 14:21:14,868 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-04 15:39:15,832 - INFO - done.
+2024-12-04 15:39:15,833 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-04 15:41:03,790 - INFO - done.
+2024-12-04 15:41:03,790 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-04 15:41:12,599 - INFO - done.
+2024-12-04 15:41:12,599 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-04 15:41:16,755 - INFO - done.
+2024-12-04 15:41:16,755 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-04 15:41:16,755 - INFO - done.
+2024-12-04 15:41:16,756 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-04 15:41:16,756 - INFO - done.
+2024-12-04 15:41:18,029 - INFO - Hamiltonian features calculation run time (seconds): 4809.189416
+2024-12-04 15:41:18,030 - INFO - wrote df_eigs to file: df_eigs.673dfe91-d90e-4ecd-8560-d6d74de11070.bin
+2024-12-04 15:41:18,030 - INFO - deleting file FCIDUMP_d_1.68_b_cc-pvdz-dk_ne_12.673dfe91-d90e-4ecd-8560-d6d74de11070.
+2024-12-04 15:41:18,047 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-04 15:41:18,055 - INFO - this script has been running for 5.58 hours.
+2024-12-04 15:41:18,055 - INFO - task UUID: 362386c9-f0c2-483e-a64d-52208ab9bbc1...
+2024-12-04 15:41:18,055 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 15:41:18,056 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 15:41:18,056 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 15:41:18,057 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 15:41:18,058 - INFO - number of orbitals:  76
+2024-12-04 15:41:18,058 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 15:41:18,058 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 15:41:18,058 - INFO - moving on ...
+2024-12-04 15:41:18,058 - INFO - task UUID: 61ad4cfe-b057-4dd8-bd06-ed56347745c1...
+2024-12-04 15:41:18,058 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 15:41:18,058 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 15:41:18,058 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 15:41:18,059 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 15:41:18,060 - INFO - attempting to process the Hamiltonian...
+2024-12-04 15:41:18,060 - INFO - number of supporting files: 1
+2024-12-04 15:41:18,060 - INFO - supporting data file UUID: cdf017c4-7c30-4274-9567-f5e55a6ba857.
+2024-12-04 15:41:18,060 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz.
+2024-12-04 15:41:18,060 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz is an FCIDUMP file.
+2024-12-04 15:41:18,070 - INFO - number of entries in Hamiltonian_features.csv:  155
+2024-12-04 15:41:18,071 - INFO - instance_data_object_uuid cdf017c4-7c30-4274-9567-f5e55a6ba857 is already in the feature database.  Skipping it!
+2024-12-04 15:41:18,071 - INFO - task UUID: fc25a232-d249-4e1c-a9ec-360cab33f779...
+2024-12-04 15:41:18,071 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 15:41:18,071 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 15:41:18,071 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 15:41:18,072 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 15:41:18,073 - INFO - attempting to process the Hamiltonian...
+2024-12-04 15:41:18,073 - INFO - number of supporting files: 1
+2024-12-04 15:41:18,073 - INFO - supporting data file UUID: d9341cde-90e8-4d1e-beb2-4e40246d31ce.
+2024-12-04 15:41:18,073 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz.
+2024-12-04 15:41:18,073 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz is an FCIDUMP file.
+2024-12-04 15:41:18,083 - INFO - number of entries in Hamiltonian_features.csv:  155
+2024-12-04 15:41:18,083 - INFO - instance_data_object_uuid d9341cde-90e8-4d1e-beb2-4e40246d31ce is already in the feature database.  Skipping it!
+2024-12-04 15:41:18,083 - INFO - task UUID: b99ec02f-b46a-43fe-8a87-1b3286e072d8...
+2024-12-04 15:41:18,083 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 15:41:18,083 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 15:41:18,083 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 15:41:18,085 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 15:41:18,085 - INFO - attempting to process the Hamiltonian...
+2024-12-04 15:41:18,086 - INFO - number of supporting files: 1
+2024-12-04 15:41:18,086 - INFO - supporting data file UUID: 5439a548-153b-4990-be12-f0e33c30fe63.
+2024-12-04 15:41:18,086 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_cc-pvdz-dk_ne_12.5439a548-153b-4990-be12-f0e33c30fe63.gz.
+2024-12-04 15:41:18,086 - INFO - assuming FCIDUMP_d_2.0_b_cc-pvdz-dk_ne_12.5439a548-153b-4990-be12-f0e33c30fe63.gz is an FCIDUMP file.
+2024-12-04 15:41:18,095 - INFO - number of entries in Hamiltonian_features.csv:  155
+2024-12-04 15:41:18,096 - INFO - did NOT find instance_data_object_uuid 5439a548-153b-4990-be12-f0e33c30fe63 in database.
+2024-12-04 15:41:18,096 - INFO - Processing instance_data_object_uuid 5439a548-153b-4990-be12-f0e33c30fe63 ...
+2024-12-04 15:41:18,096 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_cc-pvdz-dk_ne_12.5439a548-153b-4990-be12-f0e33c30fe63.gz...
+2024-12-04 15:41:18,103 - INFO - Connected (version 2.0, client 0)
+2024-12-04 15:41:18,615 - INFO - Authentication (publickey) successful!
+2024-12-04 15:41:18,643 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-04 15:41:22,454 - INFO - [chan 0] sftp session closed.
+2024-12-04 15:41:22,454 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-04 15:41:22,455 - INFO - decompressing file FCIDUMP_d_2.0_b_cc-pvdz-dk_ne_12.5439a548-153b-4990-be12-f0e33c30fe63.gz...
+2024-12-04 15:41:23,254 - INFO - this script has been running for 5.58 hours.
+2024-12-04 15:41:23,254 - INFO - ===============================================
+2024-12-04 15:41:23,254 - INFO - calculating Hamiltonian features...
+2024-12-04 15:41:23,254 - INFO - reading data from FCIDUMP_d_2.0_b_cc-pvdz-dk_ne_12.5439a548-153b-4990-be12-f0e33c30fe63
+2024-12-04 15:41:29,813 - INFO - finished reading FCIDUMP data.
+2024-12-04 15:41:29,813 - INFO - data['NORB']: 68
+2024-12-04 15:41:29,813 - INFO - len(data['H1']): 68
+2024-12-04 15:41:29,813 - INFO - ao2mo.restore...
+2024-12-04 15:41:29,848 - INFO - done.
+2024-12-04 15:41:29,848 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-04 15:41:29,848 - INFO - done.
+2024-12-04 15:41:29,848 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-04 16:58:21,507 - INFO - done.
+2024-12-04 16:58:21,507 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-04 17:00:11,226 - INFO - done.
+2024-12-04 17:00:11,226 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-04 17:00:24,178 - INFO - done.
+2024-12-04 17:00:24,178 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-04 17:00:28,456 - INFO - done.
+2024-12-04 17:00:28,456 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-04 17:00:28,456 - INFO - done.
+2024-12-04 17:00:28,456 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-04 17:00:28,456 - INFO - done.
+2024-12-04 17:00:29,751 - INFO - Hamiltonian features calculation run time (seconds): 4746.497006
+2024-12-04 17:00:29,752 - INFO - wrote df_eigs to file: df_eigs.5439a548-153b-4990-be12-f0e33c30fe63.bin
+2024-12-04 17:00:29,752 - INFO - deleting file FCIDUMP_d_2.0_b_cc-pvdz-dk_ne_12.5439a548-153b-4990-be12-f0e33c30fe63.
+2024-12-04 17:00:29,769 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-04 17:00:29,777 - INFO - this script has been running for 6.90 hours.
+2024-12-04 17:00:29,777 - INFO - task UUID: 8874bf11-f594-41df-b8a0-d2a7441904a1...
+2024-12-04 17:00:29,777 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 17:00:29,777 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 17:00:29,777 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 17:00:29,778 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 17:00:29,779 - INFO - number of orbitals:  76
+2024-12-04 17:00:29,779 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 17:00:29,779 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 17:00:29,779 - INFO - moving on ...
+2024-12-04 17:00:29,779 - INFO - task UUID: 202e6184-1e7d-4c02-a82a-f588b6abf809...
+2024-12-04 17:00:29,779 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 17:00:29,779 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 17:00:29,779 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 17:00:29,780 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 17:00:29,781 - INFO - attempting to process the Hamiltonian...
+2024-12-04 17:00:29,781 - INFO - number of supporting files: 1
+2024-12-04 17:00:29,781 - INFO - supporting data file UUID: 67acc90d-1a9e-49a7-98a1-8ca643dca272.
+2024-12-04 17:00:29,781 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz.
+2024-12-04 17:00:29,781 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz is an FCIDUMP file.
+2024-12-04 17:00:29,791 - INFO - number of entries in Hamiltonian_features.csv:  156
+2024-12-04 17:00:29,791 - INFO - instance_data_object_uuid 67acc90d-1a9e-49a7-98a1-8ca643dca272 is already in the feature database.  Skipping it!
+2024-12-04 17:00:29,791 - INFO - task UUID: 7c8f0a36-cda5-4b33-bb46-4e58a15b37a1...
+2024-12-04 17:00:29,791 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 17:00:29,792 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 17:00:29,792 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 17:00:29,793 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 17:00:29,793 - INFO - attempting to process the Hamiltonian...
+2024-12-04 17:00:29,793 - INFO - number of supporting files: 1
+2024-12-04 17:00:29,794 - INFO - supporting data file UUID: 01d526fb-276e-4369-85d4-66a553a1d02e.
+2024-12-04 17:00:29,794 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz.
+2024-12-04 17:00:29,794 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz is an FCIDUMP file.
+2024-12-04 17:00:29,803 - INFO - number of entries in Hamiltonian_features.csv:  156
+2024-12-04 17:00:29,803 - INFO - instance_data_object_uuid 01d526fb-276e-4369-85d4-66a553a1d02e is already in the feature database.  Skipping it!
+2024-12-04 17:00:29,803 - INFO - task UUID: cbab5937-5e2f-4f3f-819e-ede8b66d7238...
+2024-12-04 17:00:29,804 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 17:00:29,804 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 17:00:29,804 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 17:00:29,805 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 17:00:29,806 - INFO - attempting to process the Hamiltonian...
+2024-12-04 17:00:29,806 - INFO - number of supporting files: 1
+2024-12-04 17:00:29,806 - INFO - supporting data file UUID: b0eb2de4-1286-4cfb-8724-e5e4bfc7a4f4.
+2024-12-04 17:00:29,806 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_cc-pvdz-dk_ne_12.b0eb2de4-1286-4cfb-8724-e5e4bfc7a4f4.gz.
+2024-12-04 17:00:29,806 - INFO - assuming FCIDUMP_d_3.0_b_cc-pvdz-dk_ne_12.b0eb2de4-1286-4cfb-8724-e5e4bfc7a4f4.gz is an FCIDUMP file.
+2024-12-04 17:00:29,815 - INFO - number of entries in Hamiltonian_features.csv:  156
+2024-12-04 17:00:29,815 - INFO - did NOT find instance_data_object_uuid b0eb2de4-1286-4cfb-8724-e5e4bfc7a4f4 in database.
+2024-12-04 17:00:29,815 - INFO - Processing instance_data_object_uuid b0eb2de4-1286-4cfb-8724-e5e4bfc7a4f4 ...
+2024-12-04 17:00:29,815 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_cc-pvdz-dk_ne_12.b0eb2de4-1286-4cfb-8724-e5e4bfc7a4f4.gz...
+2024-12-04 17:00:29,822 - INFO - Connected (version 2.0, client 0)
+2024-12-04 17:00:30,332 - INFO - Authentication (publickey) successful!
+2024-12-04 17:00:30,350 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-04 17:00:33,543 - INFO - [chan 0] sftp session closed.
+2024-12-04 17:00:33,543 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-04 17:00:33,543 - INFO - decompressing file FCIDUMP_d_3.0_b_cc-pvdz-dk_ne_12.b0eb2de4-1286-4cfb-8724-e5e4bfc7a4f4.gz...
+2024-12-04 17:00:34,300 - INFO - this script has been running for 6.90 hours.
+2024-12-04 17:00:34,300 - INFO - ===============================================
+2024-12-04 17:00:34,300 - INFO - calculating Hamiltonian features...
+2024-12-04 17:00:34,300 - INFO - reading data from FCIDUMP_d_3.0_b_cc-pvdz-dk_ne_12.b0eb2de4-1286-4cfb-8724-e5e4bfc7a4f4
+2024-12-04 17:00:40,478 - INFO - finished reading FCIDUMP data.
+2024-12-04 17:00:40,478 - INFO - data['NORB']: 68
+2024-12-04 17:00:40,478 - INFO - len(data['H1']): 68
+2024-12-04 17:00:40,478 - INFO - ao2mo.restore...
+2024-12-04 17:00:40,512 - INFO - done.
+2024-12-04 17:00:40,512 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-04 17:00:40,513 - INFO - done.
+2024-12-04 17:00:40,513 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-04 18:17:43,783 - INFO - done.
+2024-12-04 18:17:43,783 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-04 18:20:01,520 - INFO - done.
+2024-12-04 18:20:01,520 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-04 18:20:17,578 - INFO - done.
+2024-12-04 18:20:17,578 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-04 18:20:21,774 - INFO - done.
+2024-12-04 18:20:21,774 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-04 18:20:21,775 - INFO - done.
+2024-12-04 18:20:21,775 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-04 18:20:21,775 - INFO - done.
+2024-12-04 18:20:23,512 - INFO - Hamiltonian features calculation run time (seconds): 4789.211881
+2024-12-04 18:20:23,512 - INFO - wrote df_eigs to file: df_eigs.b0eb2de4-1286-4cfb-8724-e5e4bfc7a4f4.bin
+2024-12-04 18:20:23,512 - INFO - deleting file FCIDUMP_d_3.0_b_cc-pvdz-dk_ne_12.b0eb2de4-1286-4cfb-8724-e5e4bfc7a4f4.
+2024-12-04 18:20:23,528 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-04 18:20:23,536 - INFO - this script has been running for 8.23 hours.
+2024-12-04 18:20:23,536 - INFO - task UUID: c28e09e1-5983-42f7-9ecb-b271438ebcc8...
+2024-12-04 18:20:23,536 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 18:20:23,536 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 18:20:23,536 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 18:20:23,537 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 18:20:23,538 - INFO - number of orbitals:  76
+2024-12-04 18:20:23,538 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 18:20:23,538 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 18:20:23,538 - INFO - moving on ...
+2024-12-04 18:20:23,538 - INFO - parsing ../problem_instances/problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json
+2024-12-04 18:20:23,538 - INFO - problem_instance UUID: 1c3155e0-3679-4eff-bed0-57a1082672c3
+2024-12-04 18:20:23,538 - INFO - problem_instance short name: c_o_0
+2024-12-04 18:20:23,538 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 18:20:23,538 - INFO - task UUID: 02588640-a5ae-48e6-b28b-f6759886ab70...
+2024-12-04 18:20:23,540 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 18:20:23,540 - INFO - attempting to process the Hamiltonian...
+2024-12-04 18:20:23,540 - INFO - number of supporting files: 2
+2024-12-04 18:20:23,540 - INFO - supporting data file UUID: 5de3dbbd-1d79-45c9-ac75-4140ae123baa.
+2024-12-04 18:20:23,540 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz.
+2024-12-04 18:20:23,540 - INFO - assuming fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz is an FCIDUMP file.
+2024-12-04 18:20:23,550 - INFO - number of entries in Hamiltonian_features.csv:  157
+2024-12-04 18:20:23,551 - INFO - instance_data_object_uuid 5de3dbbd-1d79-45c9-ac75-4140ae123baa is already in the feature database.  Skipping it!
+2024-12-04 18:20:23,551 - INFO - supporting data file UUID: b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.
+2024-12-04 18:20:23,551 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk.
+2024-12-04 18:20:23,551 - INFO - assuming c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 18:20:23,551 - INFO - task UUID: 7ea61c79-c0e5-453b-8fd0-b176cb8821a7...
+2024-12-04 18:20:23,552 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 18:20:23,552 - INFO - number of orbitals:  110
+2024-12-04 18:20:23,552 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 18:20:23,552 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 18:20:23,552 - INFO - moving on ...
+2024-12-04 18:20:23,552 - INFO - task UUID: a92f6594-5ccc-4385-9cb5-8c21b4407dcf...
+2024-12-04 18:20:23,553 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 18:20:23,554 - INFO - attempting to process the Hamiltonian...
+2024-12-04 18:20:23,554 - INFO - number of supporting files: 2
+2024-12-04 18:20:23,554 - INFO - supporting data file UUID: 2b749f51-9ea9-41c4-9f67-e9c8334478c4.
+2024-12-04 18:20:23,554 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVTZ.2b749f51-9ea9-41c4-9f67-e9c8334478c4.gz.
+2024-12-04 18:20:23,554 - INFO - assuming fcidump.c_o_cc-pVTZ.2b749f51-9ea9-41c4-9f67-e9c8334478c4.gz is an FCIDUMP file.
+2024-12-04 18:20:23,563 - INFO - number of entries in Hamiltonian_features.csv:  157
+2024-12-04 18:20:23,563 - INFO - instance_data_object_uuid 2b749f51-9ea9-41c4-9f67-e9c8334478c4 is already in the feature database.  Skipping it!
+2024-12-04 18:20:23,564 - INFO - supporting data file UUID: 362780fa-e430-4477-abe0-cef3e01f4bc8.
+2024-12-04 18:20:23,564 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVTZ.362780fa-e430-4477-abe0-cef3e01f4bc8.chk.
+2024-12-04 18:20:23,564 - INFO - assuming c_o_cc-pVTZ.362780fa-e430-4477-abe0-cef3e01f4bc8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 18:20:23,564 - INFO - parsing ../problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-04 18:20:23,564 - INFO - problem_instance UUID: c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7
+2024-12-04 18:20:23,564 - INFO - problem_instance short name: Sc_1
+2024-12-04 18:20:23,564 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 18:20:23,564 - INFO - task UUID: ca6f7678-0952-4fe4-83fe-c4455a682132...
+2024-12-04 18:20:23,565 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 18:20:23,565 - INFO - attempting to process the Hamiltonian...
+2024-12-04 18:20:23,565 - INFO - number of supporting files: 2
+2024-12-04 18:20:23,565 - INFO - supporting data file UUID: 75228927-fac3-4caf-9e09-1fdfe51098a3.
+2024-12-04 18:20:23,565 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc1_vdz.75228927-fac3-4caf-9e09-1fdfe51098a3.gz.
+2024-12-04 18:20:23,566 - INFO - assuming fcidump.Sc1_vdz.75228927-fac3-4caf-9e09-1fdfe51098a3.gz is an FCIDUMP file.
+2024-12-04 18:20:23,575 - INFO - number of entries in Hamiltonian_features.csv:  157
+2024-12-04 18:20:23,575 - INFO - instance_data_object_uuid 75228927-fac3-4caf-9e09-1fdfe51098a3 is already in the feature database.  Skipping it!
+2024-12-04 18:20:23,575 - INFO - supporting data file UUID: 5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.
+2024-12-04 18:20:23,575 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Sc1_vdz.5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.chk.
+2024-12-04 18:20:23,575 - INFO - assuming Sc1_vdz.5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 18:20:23,575 - INFO - task UUID: 10119019-eea2-45c9-a748-e206780c4235...
+2024-12-04 18:20:23,576 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 18:20:23,577 - INFO - number of orbitals:  135
+2024-12-04 18:20:23,577 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 18:20:23,577 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 18:20:23,577 - INFO - moving on ...
+2024-12-04 18:20:23,577 - INFO - task UUID: 78d5e5ba-0b2c-4cfe-92c5-f1c749150015...
+2024-12-04 18:20:23,578 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 18:20:23,578 - INFO - number of orbitals:  88
+2024-12-04 18:20:23,578 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 18:20:23,578 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 18:20:23,578 - INFO - moving on ...
+2024-12-04 18:20:23,578 - INFO - parsing ../problem_instances/problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json
+2024-12-04 18:20:23,578 - INFO - problem_instance UUID: 0ca102a7-dad4-4d42-8c73-9acfa45378d7
+2024-12-04 18:20:23,578 - INFO - problem_instance short name: c2_h2_0
+2024-12-04 18:20:23,578 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 18:20:23,578 - INFO - task UUID: 2761e36e-f001-42af-8086-f507b5643ec8...
+2024-12-04 18:20:23,579 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 18:20:23,580 - INFO - attempting to process the Hamiltonian...
+2024-12-04 18:20:23,580 - INFO - number of supporting files: 2
+2024-12-04 18:20:23,580 - INFO - supporting data file UUID: 5b507b3d-b6fc-4e13-9586-06113819d99f.
+2024-12-04 18:20:23,580 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz.
+2024-12-04 18:20:23,580 - INFO - assuming fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz is an FCIDUMP file.
+2024-12-04 18:20:23,590 - INFO - number of entries in Hamiltonian_features.csv:  157
+2024-12-04 18:20:23,590 - INFO - instance_data_object_uuid 5b507b3d-b6fc-4e13-9586-06113819d99f is already in the feature database.  Skipping it!
+2024-12-04 18:20:23,590 - INFO - supporting data file UUID: 7d37092e-ec2a-4cc0-b18a-211e358f2a3d.
+2024-12-04 18:20:23,590 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk.
+2024-12-04 18:20:23,590 - INFO - assuming c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 18:20:23,590 - INFO - task UUID: b1352b0c-aa96-4f58-a0e2-356d3c43c8a1...
+2024-12-04 18:20:23,592 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 18:20:23,592 - INFO - number of orbitals:  88
+2024-12-04 18:20:23,592 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 18:20:23,592 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 18:20:23,592 - INFO - moving on ...
+2024-12-04 18:20:23,592 - INFO - parsing ../problem_instances/problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json
+2024-12-04 18:20:23,592 - INFO - problem_instance UUID: bc202949-d76c-4962-b937-5c12b298b8b4
+2024-12-04 18:20:23,592 - INFO - problem_instance short name: Mn_0
+2024-12-04 18:20:23,592 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 18:20:23,592 - INFO - task UUID: 289f5dfe-e6d5-48a3-a6ae-25088321d3c6...
+2024-12-04 18:20:23,593 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 18:20:23,594 - INFO - attempting to process the Hamiltonian...
+2024-12-04 18:20:23,594 - INFO - number of supporting files: 2
+2024-12-04 18:20:23,594 - INFO - supporting data file UUID: a83413fb-96e3-466e-910b-6d4bab7cdf1d.
+2024-12-04 18:20:23,594 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn0_vdz.a83413fb-96e3-466e-910b-6d4bab7cdf1d.gz.
+2024-12-04 18:20:23,594 - INFO - assuming fcidump.Mn0_vdz.a83413fb-96e3-466e-910b-6d4bab7cdf1d.gz is an FCIDUMP file.
+2024-12-04 18:20:23,604 - INFO - number of entries in Hamiltonian_features.csv:  157
+2024-12-04 18:20:23,604 - INFO - instance_data_object_uuid a83413fb-96e3-466e-910b-6d4bab7cdf1d is already in the feature database.  Skipping it!
+2024-12-04 18:20:23,604 - INFO - supporting data file UUID: da9344cd-a191-40aa-a0bd-726e7200facf.
+2024-12-04 18:20:23,604 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Mn0_vdz.da9344cd-a191-40aa-a0bd-726e7200facf.chk.
+2024-12-04 18:20:23,604 - INFO - assuming Mn0_vdz.da9344cd-a191-40aa-a0bd-726e7200facf.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 18:20:23,604 - INFO - task UUID: 24f12fad-130e-44fc-8b07-bc26c5a3d878...
+2024-12-04 18:20:23,606 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 18:20:23,606 - INFO - number of orbitals:  88
+2024-12-04 18:20:23,606 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 18:20:23,606 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 18:20:23,606 - INFO - moving on ...
+2024-12-04 18:20:23,606 - INFO - parsing ../problem_instances/problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json
+2024-12-04 18:20:23,606 - INFO - problem_instance UUID: a14a1e28-71c5-4e23-bf6e-dd9662a6df58
+2024-12-04 18:20:23,606 - INFO - problem_instance short name: V_0
+2024-12-04 18:20:23,606 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 18:20:23,606 - INFO - task UUID: 0f0c8766-4bf5-4c1e-991a-9dafe9bc8f27...
+2024-12-04 18:20:23,607 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 18:20:23,608 - INFO - attempting to process the Hamiltonian...
+2024-12-04 18:20:23,608 - INFO - number of supporting files: 2
+2024-12-04 18:20:23,608 - INFO - supporting data file UUID: 950e31e2-142f-480b-b0d1-174381bdb64a.
+2024-12-04 18:20:23,608 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V0_vdz.950e31e2-142f-480b-b0d1-174381bdb64a.gz.
+2024-12-04 18:20:23,608 - INFO - assuming fcidump.V0_vdz.950e31e2-142f-480b-b0d1-174381bdb64a.gz is an FCIDUMP file.
+2024-12-04 18:20:23,618 - INFO - number of entries in Hamiltonian_features.csv:  157
+2024-12-04 18:20:23,618 - INFO - instance_data_object_uuid 950e31e2-142f-480b-b0d1-174381bdb64a is already in the feature database.  Skipping it!
+2024-12-04 18:20:23,618 - INFO - supporting data file UUID: 5b236de2-1bb4-442b-8519-0af6e44d857d.
+2024-12-04 18:20:23,618 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/V0_vdz.5b236de2-1bb4-442b-8519-0af6e44d857d.chk.
+2024-12-04 18:20:23,618 - INFO - assuming V0_vdz.5b236de2-1bb4-442b-8519-0af6e44d857d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 18:20:23,618 - INFO - task UUID: 338f4b6e-775c-413b-a508-9132659ebbc3...
+2024-12-04 18:20:23,619 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 18:20:23,619 - INFO - number of orbitals:  88
+2024-12-04 18:20:23,620 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 18:20:23,620 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 18:20:23,620 - INFO - moving on ...
+2024-12-04 18:20:23,620 - INFO - parsing ../problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json
+2024-12-04 18:20:23,620 - INFO - problem_instance UUID: 3f141f05-532b-478d-b38a-2ae07baadc88
+2024-12-04 18:20:23,620 - INFO - problem_instance short name: na_cl_0
+2024-12-04 18:20:23,620 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 18:20:23,620 - INFO - task UUID: da831b60-89ce-4c01-96f9-c9f8a4512aab...
+2024-12-04 18:20:23,621 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 18:20:23,621 - INFO - attempting to process the Hamiltonian...
+2024-12-04 18:20:23,621 - INFO - number of supporting files: 2
+2024-12-04 18:20:23,621 - INFO - supporting data file UUID: cd31956d-bef5-4112-9959-510170644e72.
+2024-12-04 18:20:23,621 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz.
+2024-12-04 18:20:23,621 - INFO - assuming fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz is an FCIDUMP file.
+2024-12-04 18:20:23,631 - INFO - number of entries in Hamiltonian_features.csv:  157
+2024-12-04 18:20:23,631 - INFO - instance_data_object_uuid cd31956d-bef5-4112-9959-510170644e72 is already in the feature database.  Skipping it!
+2024-12-04 18:20:23,631 - INFO - supporting data file UUID: 54f78447-2f62-48c7-a584-037808c4e08c.
+2024-12-04 18:20:23,631 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk.
+2024-12-04 18:20:23,632 - INFO - assuming na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 18:20:23,632 - INFO - task UUID: a2f9649f-0f47-4a5d-a6a7-b0bebc848797...
+2024-12-04 18:20:23,633 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 18:20:23,633 - INFO - number of orbitals:  118
+2024-12-04 18:20:23,633 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 18:20:23,633 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 18:20:23,633 - INFO - moving on ...
+2024-12-04 18:20:23,633 - INFO - task UUID: 01ec60f7-d38a-4c33-a498-659a388e10ee...
+2024-12-04 18:20:23,634 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 18:20:23,634 - INFO - attempting to process the Hamiltonian...
+2024-12-04 18:20:23,634 - INFO - number of supporting files: 2
+2024-12-04 18:20:23,634 - INFO - supporting data file UUID: 444f3f27-904b-463f-b2f2-c92686c9637d.
+2024-12-04 18:20:23,634 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na_cl_cc-pVTZ.444f3f27-904b-463f-b2f2-c92686c9637d.gz.
+2024-12-04 18:20:23,635 - INFO - assuming fcidump.na_cl_cc-pVTZ.444f3f27-904b-463f-b2f2-c92686c9637d.gz is an FCIDUMP file.
+2024-12-04 18:20:23,645 - INFO - number of entries in Hamiltonian_features.csv:  157
+2024-12-04 18:20:23,645 - INFO - instance_data_object_uuid 444f3f27-904b-463f-b2f2-c92686c9637d is already in the feature database.  Skipping it!
+2024-12-04 18:20:23,645 - INFO - supporting data file UUID: 0a9b8f1f-bdb0-4fd4-b9c5-724d4783d7af.
+2024-12-04 18:20:23,645 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na_cl_cc-pVTZ.0a9b8f1f-bdb0-4fd4-b9c5-724d4783d7af.chk.
+2024-12-04 18:20:23,645 - INFO - assuming na_cl_cc-pVTZ.0a9b8f1f-bdb0-4fd4-b9c5-724d4783d7af.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 18:20:23,645 - INFO - parsing ../problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-04 18:20:23,646 - INFO - problem_instance UUID: 0e393c20-3915-42b9-a8aa-29bf53548269
+2024-12-04 18:20:23,646 - INFO - problem_instance short name: cl2_0
+2024-12-04 18:20:23,646 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 18:20:23,646 - INFO - task UUID: c01649e2-8c5c-4827-a037-1ede2159e558...
+2024-12-04 18:20:23,647 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 18:20:23,648 - INFO - attempting to process the Hamiltonian...
+2024-12-04 18:20:23,648 - INFO - number of supporting files: 2
+2024-12-04 18:20:23,648 - INFO - supporting data file UUID: 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.
+2024-12-04 18:20:23,648 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz.
+2024-12-04 18:20:23,648 - INFO - assuming fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz is an FCIDUMP file.
+2024-12-04 18:20:23,662 - INFO - number of entries in Hamiltonian_features.csv:  157
+2024-12-04 18:20:23,662 - INFO - instance_data_object_uuid 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52 is already in the feature database.  Skipping it!
+2024-12-04 18:20:23,662 - INFO - supporting data file UUID: 5277b7f4-854c-45a4-a98e-95db9b40c071.
+2024-12-04 18:20:23,663 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk.
+2024-12-04 18:20:23,663 - INFO - assuming cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 18:20:23,663 - INFO - task UUID: 214bb702-d7bc-4141-8cf3-f6979ba0f67a...
+2024-12-04 18:20:23,664 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 18:20:23,665 - INFO - number of orbitals:  118
+2024-12-04 18:20:23,665 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 18:20:23,665 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 18:20:23,665 - INFO - moving on ...
+2024-12-04 18:20:23,665 - INFO - task UUID: 35e4c771-0f4f-4413-b42f-132f1e606cb0...
+2024-12-04 18:20:23,666 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 18:20:23,667 - INFO - attempting to process the Hamiltonian...
+2024-12-04 18:20:23,667 - INFO - number of supporting files: 2
+2024-12-04 18:20:23,667 - INFO - supporting data file UUID: 781d0704-7a95-4183-9c50-cbdbd976884a.
+2024-12-04 18:20:23,667 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVTZ.781d0704-7a95-4183-9c50-cbdbd976884a.gz.
+2024-12-04 18:20:23,667 - INFO - assuming fcidump.cl2_cc-pVTZ.781d0704-7a95-4183-9c50-cbdbd976884a.gz is an FCIDUMP file.
+2024-12-04 18:20:23,677 - INFO - number of entries in Hamiltonian_features.csv:  157
+2024-12-04 18:20:23,677 - INFO - did NOT find instance_data_object_uuid 781d0704-7a95-4183-9c50-cbdbd976884a in database.
+2024-12-04 18:20:23,678 - INFO - Processing instance_data_object_uuid 781d0704-7a95-4183-9c50-cbdbd976884a ...
+2024-12-04 18:20:23,678 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVTZ.781d0704-7a95-4183-9c50-cbdbd976884a.gz...
+2024-12-04 18:20:23,683 - INFO - Connected (version 2.0, client 0)
+2024-12-04 18:20:24,242 - INFO - Authentication (publickey) successful!
+2024-12-04 18:20:24,258 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-04 18:20:27,897 - INFO - [chan 0] sftp session closed.
+2024-12-04 18:20:27,897 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-04 18:20:27,897 - INFO - decompressing file fcidump.cl2_cc-pVTZ.781d0704-7a95-4183-9c50-cbdbd976884a.gz...
+2024-12-04 18:20:28,813 - INFO - this script has been running for 8.23 hours.
+2024-12-04 18:20:28,813 - INFO - ===============================================
+2024-12-04 18:20:28,813 - INFO - calculating Hamiltonian features...
+2024-12-04 18:20:28,813 - INFO - reading data from fcidump.cl2_cc-pVTZ.781d0704-7a95-4183-9c50-cbdbd976884a
+2024-12-04 18:20:35,384 - INFO - finished reading FCIDUMP data.
+2024-12-04 18:20:35,384 - INFO - data['NORB']: 68
+2024-12-04 18:20:35,384 - INFO - len(data['H1']): 68
+2024-12-04 18:20:35,384 - INFO - ao2mo.restore...
+2024-12-04 18:20:35,418 - INFO - done.
+2024-12-04 18:20:35,418 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-04 18:20:35,418 - INFO - done.
+2024-12-04 18:20:35,418 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-04 19:01:46,952 - INFO - done.
+2024-12-04 19:01:46,952 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-04 19:03:32,676 - INFO - done.
+2024-12-04 19:03:32,676 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-04 19:03:43,546 - INFO - done.
+2024-12-04 19:03:43,546 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-04 19:03:47,753 - INFO - done.
+2024-12-04 19:03:47,753 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-04 19:03:47,754 - INFO - done.
+2024-12-04 19:03:47,754 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-04 19:03:47,754 - INFO - done.
+2024-12-04 19:03:48,833 - INFO - Hamiltonian features calculation run time (seconds): 2600.019544
+2024-12-04 19:03:48,833 - INFO - wrote df_eigs to file: df_eigs.781d0704-7a95-4183-9c50-cbdbd976884a.bin
+2024-12-04 19:03:48,835 - INFO - deleting file fcidump.cl2_cc-pVTZ.781d0704-7a95-4183-9c50-cbdbd976884a.
+2024-12-04 19:03:48,850 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-04 19:03:48,855 - INFO - this script has been running for 8.96 hours.
+2024-12-04 19:03:48,856 - INFO - supporting data file UUID: 27d1c1c2-cd2f-4637-bb4c-b1535dff60a5.
+2024-12-04 19:03:48,856 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/cl2_cc-pVTZ.27d1c1c2-cd2f-4637-bb4c-b1535dff60a5.chk.
+2024-12-04 19:03:48,856 - INFO - assuming cl2_cc-pVTZ.27d1c1c2-cd2f-4637-bb4c-b1535dff60a5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 19:03:48,856 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
+2024-12-04 19:03:48,856 - INFO - problem_instance UUID: 3aaf0bb4-b412-4746-922a-c380b4024d00
+2024-12-04 19:03:48,856 - INFO - problem_instance short name: planted_solution_0007
+2024-12-04 19:03:48,856 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 19:03:48,856 - INFO - task UUID: d3c058ec-9b13-4a9a-aba0-d3f19091c47b...
+2024-12-04 19:03:48,857 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 19:03:48,857 - INFO - attempting to process the Hamiltonian...
+2024-12-04 19:03:48,857 - INFO - number of supporting files: 1
+2024-12-04 19:03:48,857 - INFO - supporting data file UUID: c594d63e-29c7-462a-b385-f70c6d7d8350.
+2024-12-04 19:03:48,857 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz.
+2024-12-04 19:03:48,857 - INFO - assuming fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz is an FCIDUMP file.
+2024-12-04 19:03:48,867 - INFO - number of entries in Hamiltonian_features.csv:  158
+2024-12-04 19:03:48,867 - INFO - instance_data_object_uuid c594d63e-29c7-462a-b385-f70c6d7d8350 is already in the feature database.  Skipping it!
+2024-12-04 19:03:48,868 - INFO - parsing ../problem_instances/problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json
+2024-12-04 19:03:48,868 - INFO - problem_instance UUID: d712afaf-6ec4-42d9-b5fd-1edee3ec1046
+2024-12-04 19:03:48,868 - INFO - problem_instance short name: O_1
+2024-12-04 19:03:48,868 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 19:03:48,868 - INFO - task UUID: 752966e5-7de7-4506-82ae-6b22cd54b1c1...
+2024-12-04 19:03:48,869 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 19:03:48,869 - INFO - attempting to process the Hamiltonian...
+2024-12-04 19:03:48,869 - INFO - number of supporting files: 2
+2024-12-04 19:03:48,869 - INFO - supporting data file UUID: 0767fb16-25bd-4f1c-b134-6b536191b36e.
+2024-12-04 19:03:48,869 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz.
+2024-12-04 19:03:48,869 - INFO - assuming fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz is an FCIDUMP file.
+2024-12-04 19:03:48,879 - INFO - number of entries in Hamiltonian_features.csv:  158
+2024-12-04 19:03:48,879 - INFO - instance_data_object_uuid 0767fb16-25bd-4f1c-b134-6b536191b36e is already in the feature database.  Skipping it!
+2024-12-04 19:03:48,879 - INFO - supporting data file UUID: db942588-339b-4fb6-a293-f853ebb812d7.
+2024-12-04 19:03:48,879 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk.
+2024-12-04 19:03:48,879 - INFO - assuming O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 19:03:48,879 - INFO - task UUID: 64122cc6-e1bb-4c11-8d00-2189d27194f1...
+2024-12-04 19:03:48,880 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 19:03:48,881 - INFO - number of orbitals:  79
+2024-12-04 19:03:48,881 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 19:03:48,881 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 19:03:48,881 - INFO - moving on ...
+2024-12-04 19:03:48,881 - INFO - task UUID: f9bdbb3b-91b6-43f3-93ca-bef1e10d3835...
+2024-12-04 19:03:48,882 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 19:03:48,882 - INFO - attempting to process the Hamiltonian...
+2024-12-04 19:03:48,882 - INFO - number of supporting files: 2
+2024-12-04 19:03:48,882 - INFO - supporting data file UUID: ee1c9912-bca9-42fa-a90d-421e9a26c785.
+2024-12-04 19:03:48,882 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.gz.
+2024-12-04 19:03:48,882 - INFO - assuming fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.gz is an FCIDUMP file.
+2024-12-04 19:03:48,891 - INFO - number of entries in Hamiltonian_features.csv:  158
+2024-12-04 19:03:48,892 - INFO - instance_data_object_uuid ee1c9912-bca9-42fa-a90d-421e9a26c785 is already in the feature database.  Skipping it!
+2024-12-04 19:03:48,892 - INFO - supporting data file UUID: b295de3f-c1ac-42ed-baf4-97cc52e0dba2.
+2024-12-04 19:03:48,892 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vtz.b295de3f-c1ac-42ed-baf4-97cc52e0dba2.chk.
+2024-12-04 19:03:48,892 - INFO - assuming O1_vtz.b295de3f-c1ac-42ed-baf4-97cc52e0dba2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 19:03:48,892 - INFO - parsing ../problem_instances/problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json
+2024-12-04 19:03:48,892 - INFO - problem_instance UUID: 9b8083ab-ea59-47db-894c-95a0d2ba3cb6
+2024-12-04 19:03:48,892 - INFO - problem_instance short name: h2_o_0
+2024-12-04 19:03:48,892 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 19:03:48,892 - INFO - task UUID: 80d75334-b878-41ec-99a8-b21277f3df60...
+2024-12-04 19:03:48,893 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 19:03:48,893 - INFO - attempting to process the Hamiltonian...
+2024-12-04 19:03:48,894 - INFO - number of supporting files: 2
+2024-12-04 19:03:48,894 - INFO - supporting data file UUID: 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.
+2024-12-04 19:03:48,894 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz.
+2024-12-04 19:03:48,894 - INFO - assuming fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz is an FCIDUMP file.
+2024-12-04 19:03:48,904 - INFO - number of entries in Hamiltonian_features.csv:  158
+2024-12-04 19:03:48,904 - INFO - instance_data_object_uuid 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17 is already in the feature database.  Skipping it!
+2024-12-04 19:03:48,904 - INFO - supporting data file UUID: 3a9877c5-bdd8-42e6-82de-5017afd0758b.
+2024-12-04 19:03:48,904 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk.
+2024-12-04 19:03:48,904 - INFO - assuming h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 19:03:48,904 - INFO - task UUID: 5e576716-0df8-4712-8f03-ea1ac3808e35...
+2024-12-04 19:03:48,905 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 19:03:48,906 - INFO - number of orbitals:  115
+2024-12-04 19:03:48,906 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 19:03:48,906 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 19:03:48,906 - INFO - moving on ...
+2024-12-04 19:03:48,906 - INFO - task UUID: 4e395cc5-b5d2-4b82-95a2-1276262386c8...
+2024-12-04 19:03:48,907 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 19:03:48,907 - INFO - attempting to process the Hamiltonian...
+2024-12-04 19:03:48,907 - INFO - number of supporting files: 2
+2024-12-04 19:03:48,907 - INFO - supporting data file UUID: dd869557-00f9-421f-ab39-faa9d8e05df2.
+2024-12-04 19:03:48,907 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVTZ.dd869557-00f9-421f-ab39-faa9d8e05df2.gz.
+2024-12-04 19:03:48,907 - INFO - assuming fcidump.h2_o_cc-pVTZ.dd869557-00f9-421f-ab39-faa9d8e05df2.gz is an FCIDUMP file.
+2024-12-04 19:03:48,916 - INFO - number of entries in Hamiltonian_features.csv:  158
+2024-12-04 19:03:48,917 - INFO - instance_data_object_uuid dd869557-00f9-421f-ab39-faa9d8e05df2 is already in the feature database.  Skipping it!
+2024-12-04 19:03:48,917 - INFO - supporting data file UUID: 8d8f097e-dd3e-48ed-8cb8-204760a8cfa4.
+2024-12-04 19:03:48,917 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVTZ.8d8f097e-dd3e-48ed-8cb8-204760a8cfa4.chk.
+2024-12-04 19:03:48,917 - INFO - assuming h2_o_cc-pVTZ.8d8f097e-dd3e-48ed-8cb8-204760a8cfa4.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 19:03:48,917 - INFO - parsing ../problem_instances/problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json
+2024-12-04 19:03:48,917 - INFO - problem_instance UUID: 0c1dfb55-f021-409a-80b1-79c8c2908095
+2024-12-04 19:03:48,917 - INFO - problem_instance short name: si2_h6_0
+2024-12-04 19:03:48,917 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 19:03:48,917 - INFO - task UUID: 109f95c5-8561-458c-8f41-72be596b87e6...
+2024-12-04 19:03:48,918 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 19:03:48,918 - INFO - attempting to process the Hamiltonian...
+2024-12-04 19:03:48,918 - INFO - number of supporting files: 2
+2024-12-04 19:03:48,918 - INFO - supporting data file UUID: bdb74fe0-4d88-4e9f-8354-7ff891c21b5b.
+2024-12-04 19:03:48,918 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si2_h6_cc-pVDZ.bdb74fe0-4d88-4e9f-8354-7ff891c21b5b.gz.
+2024-12-04 19:03:48,918 - INFO - assuming fcidump.si2_h6_cc-pVDZ.bdb74fe0-4d88-4e9f-8354-7ff891c21b5b.gz is an FCIDUMP file.
+2024-12-04 19:03:48,927 - INFO - number of entries in Hamiltonian_features.csv:  158
+2024-12-04 19:03:48,928 - INFO - did NOT find instance_data_object_uuid bdb74fe0-4d88-4e9f-8354-7ff891c21b5b in database.
+2024-12-04 19:03:48,928 - INFO - Processing instance_data_object_uuid bdb74fe0-4d88-4e9f-8354-7ff891c21b5b ...
+2024-12-04 19:03:48,928 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si2_h6_cc-pVDZ.bdb74fe0-4d88-4e9f-8354-7ff891c21b5b.gz...
+2024-12-04 19:03:48,933 - INFO - Connected (version 2.0, client 0)
+2024-12-04 19:03:49,451 - INFO - Authentication (publickey) successful!
+2024-12-04 19:03:49,470 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-04 19:03:57,122 - INFO - [chan 0] sftp session closed.
+2024-12-04 19:03:57,123 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-04 19:03:57,123 - INFO - decompressing file fcidump.si2_h6_cc-pVDZ.bdb74fe0-4d88-4e9f-8354-7ff891c21b5b.gz...
+2024-12-04 19:03:58,177 - INFO - this script has been running for 8.96 hours.
+2024-12-04 19:03:58,177 - INFO - ===============================================
+2024-12-04 19:03:58,177 - INFO - calculating Hamiltonian features...
+2024-12-04 19:03:58,177 - INFO - reading data from fcidump.si2_h6_cc-pVDZ.bdb74fe0-4d88-4e9f-8354-7ff891c21b5b
+2024-12-04 19:04:07,590 - INFO - finished reading FCIDUMP data.
+2024-12-04 19:04:07,590 - INFO - data['NORB']: 66
+2024-12-04 19:04:07,590 - INFO - len(data['H1']): 66
+2024-12-04 19:04:07,590 - INFO - ao2mo.restore...
+2024-12-04 19:04:07,620 - INFO - done.
+2024-12-04 19:04:07,620 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-04 19:04:07,620 - INFO - done.
+2024-12-04 19:04:07,620 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-04 20:03:45,742 - INFO - done.
+2024-12-04 20:03:45,743 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-04 20:06:28,394 - INFO - done.
+2024-12-04 20:06:28,394 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-04 20:06:46,021 - INFO - done.
+2024-12-04 20:06:46,021 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-04 20:06:49,673 - INFO - done.
+2024-12-04 20:06:49,673 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-04 20:06:49,673 - INFO - done.
+2024-12-04 20:06:49,673 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-04 20:06:49,673 - INFO - done.
+2024-12-04 20:06:51,331 - INFO - Hamiltonian features calculation run time (seconds): 3773.153787
+2024-12-04 20:06:51,331 - INFO - wrote df_eigs to file: df_eigs.bdb74fe0-4d88-4e9f-8354-7ff891c21b5b.bin
+2024-12-04 20:06:51,332 - INFO - deleting file fcidump.si2_h6_cc-pVDZ.bdb74fe0-4d88-4e9f-8354-7ff891c21b5b.
+2024-12-04 20:06:51,357 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-04 20:06:51,363 - INFO - this script has been running for 10.01 hours.
+2024-12-04 20:06:51,364 - INFO - supporting data file UUID: 6494dcb3-de3a-4bd2-bd92-a121241b95aa.
+2024-12-04 20:06:51,364 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si2_h6_cc-pVDZ.6494dcb3-de3a-4bd2-bd92-a121241b95aa.chk.
+2024-12-04 20:06:51,364 - INFO - assuming si2_h6_cc-pVDZ.6494dcb3-de3a-4bd2-bd92-a121241b95aa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 20:06:51,364 - INFO - parsing ../problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json
+2024-12-04 20:06:51,364 - INFO - problem_instance UUID: 19cada59-64cc-466c-8809-782a4f574dcc
+2024-12-04 20:06:51,364 - INFO - problem_instance short name: be_0
+2024-12-04 20:06:51,364 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 20:06:51,364 - INFO - task UUID: 3fb92ecd-bcbc-43dd-9f29-aa56ea646b75...
+2024-12-04 20:06:51,365 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 20:06:51,366 - INFO - attempting to process the Hamiltonian...
+2024-12-04 20:06:51,366 - INFO - number of supporting files: 2
+2024-12-04 20:06:51,366 - INFO - supporting data file UUID: cc2b3628-dc13-4a95-8765-37211a995068.
+2024-12-04 20:06:51,366 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz.
+2024-12-04 20:06:51,366 - INFO - assuming fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz is an FCIDUMP file.
+2024-12-04 20:06:51,375 - INFO - number of entries in Hamiltonian_features.csv:  159
+2024-12-04 20:06:51,376 - INFO - instance_data_object_uuid cc2b3628-dc13-4a95-8765-37211a995068 is already in the feature database.  Skipping it!
+2024-12-04 20:06:51,376 - INFO - supporting data file UUID: 79b642b0-4c36-4be3-813f-815ff5d4b99b.
+2024-12-04 20:06:51,376 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk.
+2024-12-04 20:06:51,376 - INFO - assuming be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 20:06:51,376 - INFO - task UUID: afdc2f74-eb52-41ae-b72a-30e5a4c07013...
+2024-12-04 20:06:51,377 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 20:06:51,377 - INFO - attempting to process the Hamiltonian...
+2024-12-04 20:06:51,377 - INFO - number of supporting files: 2
+2024-12-04 20:06:51,378 - INFO - supporting data file UUID: f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.
+2024-12-04 20:06:51,378 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVQZ.f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.gz.
+2024-12-04 20:06:51,378 - INFO - assuming fcidump.be_cc-pVQZ.f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.gz is an FCIDUMP file.
+2024-12-04 20:06:51,387 - INFO - number of entries in Hamiltonian_features.csv:  159
+2024-12-04 20:06:51,388 - INFO - instance_data_object_uuid f9afcdc1-ce5c-40dd-ae18-0afc933da5bb is already in the feature database.  Skipping it!
+2024-12-04 20:06:51,388 - INFO - supporting data file UUID: 26c5cd51-33c9-4c10-969e-07daa488861d.
+2024-12-04 20:06:51,388 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVQZ.26c5cd51-33c9-4c10-969e-07daa488861d.chk.
+2024-12-04 20:06:51,388 - INFO - assuming be_cc-pVQZ.26c5cd51-33c9-4c10-969e-07daa488861d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 20:06:51,388 - INFO - task UUID: 543e2ed4-a12d-495b-a246-1e4d905ad4a3...
+2024-12-04 20:06:51,389 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 20:06:51,389 - INFO - attempting to process the Hamiltonian...
+2024-12-04 20:06:51,389 - INFO - number of supporting files: 2
+2024-12-04 20:06:51,389 - INFO - supporting data file UUID: fdc83bd0-c9bd-47da-abee-99b743b36494.
+2024-12-04 20:06:51,389 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz.
+2024-12-04 20:06:51,390 - INFO - assuming fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz is an FCIDUMP file.
+2024-12-04 20:06:51,399 - INFO - number of entries in Hamiltonian_features.csv:  159
+2024-12-04 20:06:51,400 - INFO - instance_data_object_uuid fdc83bd0-c9bd-47da-abee-99b743b36494 is already in the feature database.  Skipping it!
+2024-12-04 20:06:51,400 - INFO - supporting data file UUID: fedfefb8-56ab-4bf5-8607-fe3950fd5962.
+2024-12-04 20:06:51,400 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk.
+2024-12-04 20:06:51,400 - INFO - assuming be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 20:06:51,400 - INFO - parsing ../problem_instances/problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json
+2024-12-04 20:06:51,400 - INFO - problem_instance UUID: bcc86483-2a7e-4271-b6fc-238ef5e682f6
+2024-12-04 20:06:51,400 - INFO - problem_instance short name: VO_0
+2024-12-04 20:06:51,400 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 20:06:51,400 - INFO - task UUID: 63c089b2-1940-4301-89d6-93ecc98c07f1...
+2024-12-04 20:06:51,401 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 20:06:51,402 - INFO - number of orbitals:  76
+2024-12-04 20:06:51,402 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 20:06:51,402 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 20:06:51,402 - INFO - moving on ...
+2024-12-04 20:06:51,402 - INFO - parsing ../problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json
+2024-12-04 20:06:51,402 - INFO - problem_instance UUID: b8fe08a4-82fe-4636-9812-b1e0666f95b5
+2024-12-04 20:06:51,402 - INFO - problem_instance short name: Cr_0
+2024-12-04 20:06:51,402 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 20:06:51,402 - INFO - task UUID: 5d85532e-9116-48a1-9810-7925c9ed9c57...
+2024-12-04 20:06:51,403 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 20:06:51,404 - INFO - attempting to process the Hamiltonian...
+2024-12-04 20:06:51,404 - INFO - number of supporting files: 2
+2024-12-04 20:06:51,404 - INFO - supporting data file UUID: be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.
+2024-12-04 20:06:51,404 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr0_vdz.be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.gz.
+2024-12-04 20:06:51,404 - INFO - assuming fcidump.Cr0_vdz.be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.gz is an FCIDUMP file.
+2024-12-04 20:06:51,414 - INFO - number of entries in Hamiltonian_features.csv:  159
+2024-12-04 20:06:51,414 - INFO - instance_data_object_uuid be2e7f6c-ccba-45ce-a42b-bd1d828b2d18 is already in the feature database.  Skipping it!
+2024-12-04 20:06:51,414 - INFO - supporting data file UUID: 40f36526-3534-4688-8bd5-9cb9e1a8a6c8.
+2024-12-04 20:06:51,414 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cr0_vdz.40f36526-3534-4688-8bd5-9cb9e1a8a6c8.chk.
+2024-12-04 20:06:51,414 - INFO - assuming Cr0_vdz.40f36526-3534-4688-8bd5-9cb9e1a8a6c8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 20:06:51,414 - INFO - task UUID: 35b59fd4-e046-4d69-ba52-4b94a7777ac3...
+2024-12-04 20:06:51,415 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 20:06:51,416 - INFO - number of orbitals:  88
+2024-12-04 20:06:51,416 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 20:06:51,416 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 20:06:51,416 - INFO - moving on ...
+2024-12-04 20:06:51,416 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
+2024-12-04 20:06:51,416 - INFO - problem_instance UUID: 8db449b1-265b-4a66-b965-a2b4833a88d1
+2024-12-04 20:06:51,416 - INFO - problem_instance short name: planted_solution_0009
+2024-12-04 20:06:51,416 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 20:06:51,416 - INFO - task UUID: 8f373cb0-952d-48c6-a871-8a10e52e7c19...
+2024-12-04 20:06:51,417 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 20:06:51,417 - INFO - attempting to process the Hamiltonian...
+2024-12-04 20:06:51,417 - INFO - number of supporting files: 1
+2024-12-04 20:06:51,418 - INFO - supporting data file UUID: bbbbba1c-868c-45a5-b16c-0c17536e83d8.
+2024-12-04 20:06:51,418 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0009.bbbbba1c-868c-45a5-b16c-0c17536e83d8.gz.
+2024-12-04 20:06:51,418 - INFO - assuming fcidump.planted_solution_0009.bbbbba1c-868c-45a5-b16c-0c17536e83d8.gz is an FCIDUMP file.
+2024-12-04 20:06:51,429 - INFO - number of entries in Hamiltonian_features.csv:  159
+2024-12-04 20:06:51,430 - INFO - did NOT find instance_data_object_uuid bbbbba1c-868c-45a5-b16c-0c17536e83d8 in database.
+2024-12-04 20:06:51,430 - INFO - Processing instance_data_object_uuid bbbbba1c-868c-45a5-b16c-0c17536e83d8 ...
+2024-12-04 20:06:51,430 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0009.bbbbba1c-868c-45a5-b16c-0c17536e83d8.gz...
+2024-12-04 20:06:51,436 - INFO - Connected (version 2.0, client 0)
+2024-12-04 20:06:53,270 - INFO - Authentication (publickey) successful!
+2024-12-04 20:06:53,295 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-04 20:06:56,981 - INFO - [chan 0] sftp session closed.
+2024-12-04 20:06:56,982 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-04 20:06:56,982 - INFO - decompressing file fcidump.planted_solution_0009.bbbbba1c-868c-45a5-b16c-0c17536e83d8.gz...
+2024-12-04 20:06:57,681 - INFO - this script has been running for 10.01 hours.
+2024-12-04 20:06:57,681 - INFO - ===============================================
+2024-12-04 20:06:57,681 - INFO - calculating Hamiltonian features...
+2024-12-04 20:06:57,681 - INFO - reading data from fcidump.planted_solution_0009.bbbbba1c-868c-45a5-b16c-0c17536e83d8
+2024-12-04 20:07:03,583 - INFO - finished reading FCIDUMP data.
+2024-12-04 20:07:03,584 - INFO - data['NORB']: 69
+2024-12-04 20:07:03,584 - INFO - len(data['H1']): 69
+2024-12-04 20:07:03,584 - INFO - ao2mo.restore...
+2024-12-04 20:07:03,621 - INFO - done.
+2024-12-04 20:07:03,621 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-04 20:07:03,621 - INFO - done.
+2024-12-04 20:07:03,621 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-04 21:45:14,781 - INFO - done.
+2024-12-04 21:45:14,781 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-04 21:54:46,788 - INFO - done.
+2024-12-04 21:54:46,788 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-04 21:55:52,000 - INFO - done.
+2024-12-04 21:55:52,000 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-04 21:55:56,771 - INFO - done.
+2024-12-04 21:55:56,771 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-04 21:55:56,772 - INFO - done.
+2024-12-04 21:55:56,772 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-04 21:55:56,772 - INFO - done.
+2024-12-04 21:56:01,549 - INFO - Hamiltonian features calculation run time (seconds): 6543.867894
+2024-12-04 21:56:01,549 - INFO - wrote df_eigs to file: df_eigs.bbbbba1c-868c-45a5-b16c-0c17536e83d8.bin
+2024-12-04 21:56:01,549 - INFO - deleting file fcidump.planted_solution_0009.bbbbba1c-868c-45a5-b16c-0c17536e83d8.
+2024-12-04 21:56:01,566 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-04 21:56:01,569 - INFO - this script has been running for 11.83 hours.
+2024-12-04 21:56:01,569 - INFO - parsing ../problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json
+2024-12-04 21:56:01,569 - INFO - problem_instance UUID: a0a07bfe-aac2-4d61-9425-009953899b3b
+2024-12-04 21:56:01,569 - INFO - problem_instance short name: si_h2_singlet_0
+2024-12-04 21:56:01,569 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 21:56:01,569 - INFO - task UUID: 240f7830-f4e1-4301-b0af-ab8936851796...
+2024-12-04 21:56:01,570 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 21:56:01,571 - INFO - attempting to process the Hamiltonian...
+2024-12-04 21:56:01,571 - INFO - number of supporting files: 2
+2024-12-04 21:56:01,571 - INFO - supporting data file UUID: 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.
+2024-12-04 21:56:01,571 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz.
+2024-12-04 21:56:01,571 - INFO - assuming fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz is an FCIDUMP file.
+2024-12-04 21:56:01,581 - INFO - number of entries in Hamiltonian_features.csv:  160
+2024-12-04 21:56:01,582 - INFO - instance_data_object_uuid 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d is already in the feature database.  Skipping it!
+2024-12-04 21:56:01,582 - INFO - supporting data file UUID: d08c3329-01e1-46ce-b57b-25dfe315271e.
+2024-12-04 21:56:01,582 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk.
+2024-12-04 21:56:01,582 - INFO - assuming si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 21:56:01,582 - INFO - task UUID: 50de76ad-110a-4c09-836a-64cc60c87f9a...
+2024-12-04 21:56:01,583 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 21:56:01,583 - INFO - number of orbitals:  119
+2024-12-04 21:56:01,583 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 21:56:01,583 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 21:56:01,583 - INFO - moving on ...
+2024-12-04 21:56:01,584 - INFO - task UUID: 5e1dcd34-1373-4f34-b9df-d738a8cf4db6...
+2024-12-04 21:56:01,585 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 21:56:01,585 - INFO - attempting to process the Hamiltonian...
+2024-12-04 21:56:01,585 - INFO - number of supporting files: 2
+2024-12-04 21:56:01,585 - INFO - supporting data file UUID: 0534fd24-c760-462e-b288-c3ea9fe721c8.
+2024-12-04 21:56:01,585 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVTZ.0534fd24-c760-462e-b288-c3ea9fe721c8.gz.
+2024-12-04 21:56:01,585 - INFO - assuming fcidump.si_h2_singlet_cc-pVTZ.0534fd24-c760-462e-b288-c3ea9fe721c8.gz is an FCIDUMP file.
+2024-12-04 21:56:01,595 - INFO - number of entries in Hamiltonian_features.csv:  160
+2024-12-04 21:56:01,595 - INFO - instance_data_object_uuid 0534fd24-c760-462e-b288-c3ea9fe721c8 is already in the feature database.  Skipping it!
+2024-12-04 21:56:01,595 - INFO - supporting data file UUID: fd38acc2-879f-4343-9948-f08f6e83f44c.
+2024-12-04 21:56:01,595 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVTZ.fd38acc2-879f-4343-9948-f08f6e83f44c.chk.
+2024-12-04 21:56:01,595 - INFO - assuming si_h2_singlet_cc-pVTZ.fd38acc2-879f-4343-9948-f08f6e83f44c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 21:56:01,595 - INFO - parsing ../problem_instances/problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json
+2024-12-04 21:56:01,595 - INFO - problem_instance UUID: e0f6ed02-6502-454b-bf2c-e7994e0510f4
+2024-12-04 21:56:01,595 - INFO - problem_instance short name: c_h4_0
+2024-12-04 21:56:01,595 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 21:56:01,595 - INFO - task UUID: 443371ce-c80d-450d-b281-ac1c4d5ecc4d...
+2024-12-04 21:56:01,597 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 21:56:01,597 - INFO - attempting to process the Hamiltonian...
+2024-12-04 21:56:01,597 - INFO - number of supporting files: 2
+2024-12-04 21:56:01,597 - INFO - supporting data file UUID: a7321b5d-4730-4ace-9ff8-734ec07f3fef.
+2024-12-04 21:56:01,597 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz.
+2024-12-04 21:56:01,597 - INFO - assuming fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz is an FCIDUMP file.
+2024-12-04 21:56:01,606 - INFO - number of entries in Hamiltonian_features.csv:  160
+2024-12-04 21:56:01,607 - INFO - instance_data_object_uuid a7321b5d-4730-4ace-9ff8-734ec07f3fef is already in the feature database.  Skipping it!
+2024-12-04 21:56:01,607 - INFO - supporting data file UUID: 02b1e2b3-66f7-4004-9f27-94d407ab51e1.
+2024-12-04 21:56:01,607 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk.
+2024-12-04 21:56:01,607 - INFO - assuming c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 21:56:01,607 - INFO - task UUID: f936469c-1d1e-4295-a006-84a778c1714c...
+2024-12-04 21:56:01,608 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 21:56:01,608 - INFO - number of orbitals:  86
+2024-12-04 21:56:01,608 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 21:56:01,608 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 21:56:01,608 - INFO - moving on ...
+2024-12-04 21:56:01,608 - INFO - parsing ../problem_instances/problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json
+2024-12-04 21:56:01,609 - INFO - problem_instance UUID: ea2e13c5-6d80-466e-bd6b-6289e10ed82b
+2024-12-04 21:56:01,609 - INFO - problem_instance short name: h_o_cl_0
+2024-12-04 21:56:01,609 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 21:56:01,609 - INFO - task UUID: bd44e482-057d-42c3-a052-cbd952fa8025...
+2024-12-04 21:56:01,610 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 21:56:01,610 - INFO - attempting to process the Hamiltonian...
+2024-12-04 21:56:01,610 - INFO - number of supporting files: 2
+2024-12-04 21:56:01,610 - INFO - supporting data file UUID: 95dec49b-7d4e-4889-9e31-97e21db7b329.
+2024-12-04 21:56:01,610 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz.
+2024-12-04 21:56:01,610 - INFO - assuming fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz is an FCIDUMP file.
+2024-12-04 21:56:01,620 - INFO - number of entries in Hamiltonian_features.csv:  160
+2024-12-04 21:56:01,621 - INFO - instance_data_object_uuid 95dec49b-7d4e-4889-9e31-97e21db7b329 is already in the feature database.  Skipping it!
+2024-12-04 21:56:01,621 - INFO - supporting data file UUID: aa593c42-1dff-4302-b3f6-85eb6945f108.
+2024-12-04 21:56:01,621 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk.
+2024-12-04 21:56:01,621 - INFO - assuming h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 21:56:01,621 - INFO - task UUID: fea4b4a2-64a1-45c3-a760-83aec702bdca...
+2024-12-04 21:56:01,622 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 21:56:01,623 - INFO - number of orbitals:  78
+2024-12-04 21:56:01,623 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 21:56:01,623 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 21:56:01,623 - INFO - moving on ...
+2024-12-04 21:56:01,623 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
+2024-12-04 21:56:01,623 - INFO - problem_instance UUID: 7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13
+2024-12-04 21:56:01,623 - INFO - problem_instance short name: planted_solution_0005
+2024-12-04 21:56:01,623 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 21:56:01,623 - INFO - task UUID: a41a284c-7baa-438e-9323-532091c7a78f...
+2024-12-04 21:56:01,624 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 21:56:01,625 - INFO - attempting to process the Hamiltonian...
+2024-12-04 21:56:01,625 - INFO - number of supporting files: 1
+2024-12-04 21:56:01,625 - INFO - supporting data file UUID: 0ddeaaab-a6ef-436b-8189-290afa6408ea.
+2024-12-04 21:56:01,625 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz.
+2024-12-04 21:56:01,625 - INFO - assuming fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz is an FCIDUMP file.
+2024-12-04 21:56:01,635 - INFO - number of entries in Hamiltonian_features.csv:  160
+2024-12-04 21:56:01,635 - INFO - instance_data_object_uuid 0ddeaaab-a6ef-436b-8189-290afa6408ea is already in the feature database.  Skipping it!
+2024-12-04 21:56:01,636 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
+2024-12-04 21:56:01,636 - INFO - problem_instance UUID: a37c86c0-1937-4f05-83ab-08a5fd104b7e
+2024-12-04 21:56:01,636 - INFO - problem_instance short name: planted_solution_0003
+2024-12-04 21:56:01,636 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 21:56:01,636 - INFO - task UUID: 472bbfb1-c081-4df6-b966-32ce1194ab8c...
+2024-12-04 21:56:01,637 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 21:56:01,637 - INFO - attempting to process the Hamiltonian...
+2024-12-04 21:56:01,637 - INFO - number of supporting files: 1
+2024-12-04 21:56:01,637 - INFO - supporting data file UUID: efddd28a-383d-4929-9335-22e54ba2ffbe.
+2024-12-04 21:56:01,637 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz.
+2024-12-04 21:56:01,637 - INFO - assuming fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz is an FCIDUMP file.
+2024-12-04 21:56:01,647 - INFO - number of entries in Hamiltonian_features.csv:  160
+2024-12-04 21:56:01,647 - INFO - instance_data_object_uuid efddd28a-383d-4929-9335-22e54ba2ffbe is already in the feature database.  Skipping it!
+2024-12-04 21:56:01,647 - INFO - parsing ../problem_instances/problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json
+2024-12-04 21:56:01,647 - INFO - problem_instance UUID: f90280cc-c860-4ff1-a9ec-4841cec989f7
+2024-12-04 21:56:01,647 - INFO - problem_instance short name: c_s_0
+2024-12-04 21:56:01,648 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 21:56:01,648 - INFO - task UUID: 886855d3-f1a7-4004-a736-417360e81d0a...
+2024-12-04 21:56:01,649 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 21:56:01,649 - INFO - attempting to process the Hamiltonian...
+2024-12-04 21:56:01,649 - INFO - number of supporting files: 2
+2024-12-04 21:56:01,649 - INFO - supporting data file UUID: 1c5f7390-3d26-4730-addd-b0fbd7591169.
+2024-12-04 21:56:01,649 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz.
+2024-12-04 21:56:01,649 - INFO - assuming fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz is an FCIDUMP file.
+2024-12-04 21:56:01,658 - INFO - number of entries in Hamiltonian_features.csv:  160
+2024-12-04 21:56:01,659 - INFO - instance_data_object_uuid 1c5f7390-3d26-4730-addd-b0fbd7591169 is already in the feature database.  Skipping it!
+2024-12-04 21:56:01,659 - INFO - supporting data file UUID: 402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.
+2024-12-04 21:56:01,659 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk.
+2024-12-04 21:56:01,659 - INFO - assuming c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 21:56:01,659 - INFO - task UUID: 57830810-1133-4c19-9a19-30183dd86a9f...
+2024-12-04 21:56:01,660 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 21:56:01,660 - INFO - attempting to process the Hamiltonian...
+2024-12-04 21:56:01,660 - INFO - number of supporting files: 2
+2024-12-04 21:56:01,660 - INFO - supporting data file UUID: f895f408-4aa7-47e2-a903-c26b963b399e.
+2024-12-04 21:56:01,660 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVTZ.f895f408-4aa7-47e2-a903-c26b963b399e.gz.
+2024-12-04 21:56:01,660 - INFO - assuming fcidump.c_s_cc-pVTZ.f895f408-4aa7-47e2-a903-c26b963b399e.gz is an FCIDUMP file.
+2024-12-04 21:56:01,669 - INFO - number of entries in Hamiltonian_features.csv:  160
+2024-12-04 21:56:01,670 - INFO - instance_data_object_uuid f895f408-4aa7-47e2-a903-c26b963b399e is already in the feature database.  Skipping it!
+2024-12-04 21:56:01,670 - INFO - supporting data file UUID: 3e7f8c2d-ae2e-446c-99ff-3366d03c24d5.
+2024-12-04 21:56:01,670 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_s_cc-pVTZ.3e7f8c2d-ae2e-446c-99ff-3366d03c24d5.chk.
+2024-12-04 21:56:01,670 - INFO - assuming c_s_cc-pVTZ.3e7f8c2d-ae2e-446c-99ff-3366d03c24d5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 21:56:01,670 - INFO - parsing ../problem_instances/problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json
+2024-12-04 21:56:01,670 - INFO - problem_instance UUID: 13c7144d-047e-4431-8d02-0b1d14c0526b
+2024-12-04 21:56:01,670 - INFO - problem_instance short name: si_h4_0
+2024-12-04 21:56:01,670 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 21:56:01,670 - INFO - task UUID: 2eaee11d-c1a0-4d2b-b29b-a38e658572f2...
+2024-12-04 21:56:01,671 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 21:56:01,671 - INFO - attempting to process the Hamiltonian...
+2024-12-04 21:56:01,671 - INFO - number of supporting files: 2
+2024-12-04 21:56:01,671 - INFO - supporting data file UUID: c37edb04-5163-4d5c-a54e-df5887f0d82e.
+2024-12-04 21:56:01,671 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz.
+2024-12-04 21:56:01,671 - INFO - assuming fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz is an FCIDUMP file.
+2024-12-04 21:56:01,681 - INFO - number of entries in Hamiltonian_features.csv:  160
+2024-12-04 21:56:01,681 - INFO - instance_data_object_uuid c37edb04-5163-4d5c-a54e-df5887f0d82e is already in the feature database.  Skipping it!
+2024-12-04 21:56:01,681 - INFO - supporting data file UUID: de9aba1e-5c4d-4372-8895-d1495c7af8fa.
+2024-12-04 21:56:01,681 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk.
+2024-12-04 21:56:01,682 - INFO - assuming si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 21:56:01,682 - INFO - task UUID: 6ca72d49-425b-43f3-96e7-4067bacd0596...
+2024-12-04 21:56:01,683 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 21:56:01,683 - INFO - number of orbitals:  90
+2024-12-04 21:56:01,683 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 21:56:01,683 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 21:56:01,683 - INFO - moving on ...
+2024-12-04 21:56:01,683 - INFO - parsing ../problem_instances/problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json
+2024-12-04 21:56:01,683 - INFO - problem_instance UUID: 9fbd9b4c-5ea9-4095-af7b-7d4491399e42
+2024-12-04 21:56:01,683 - INFO - problem_instance short name: c2_h4_0
+2024-12-04 21:56:01,683 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 21:56:01,683 - INFO - task UUID: 26423f2e-e3e1-4bbb-b2ff-52bdae87d65b...
+2024-12-04 21:56:01,684 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 21:56:01,684 - INFO - attempting to process the Hamiltonian...
+2024-12-04 21:56:01,684 - INFO - number of supporting files: 2
+2024-12-04 21:56:01,684 - INFO - supporting data file UUID: 40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.
+2024-12-04 21:56:01,684 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h4_cc-pVDZ.40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.gz.
+2024-12-04 21:56:01,685 - INFO - assuming fcidump.c2_h4_cc-pVDZ.40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.gz is an FCIDUMP file.
+2024-12-04 21:56:01,694 - INFO - number of entries in Hamiltonian_features.csv:  160
+2024-12-04 21:56:01,695 - INFO - instance_data_object_uuid 40035d66-75b8-4b6e-95e5-8b1a3ff1a61d is already in the feature database.  Skipping it!
+2024-12-04 21:56:01,695 - INFO - supporting data file UUID: f563c847-e680-4452-8320-aa3b4e8aa3b7.
+2024-12-04 21:56:01,695 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h4_cc-pVDZ.f563c847-e680-4452-8320-aa3b4e8aa3b7.chk.
+2024-12-04 21:56:01,695 - INFO - assuming c2_h4_cc-pVDZ.f563c847-e680-4452-8320-aa3b4e8aa3b7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 21:56:01,695 - INFO - task UUID: 9757b7c2-d420-4ebb-8da7-38238951a5ca...
+2024-12-04 21:56:01,696 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 21:56:01,696 - INFO - number of orbitals:  116
+2024-12-04 21:56:01,696 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 21:56:01,696 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 21:56:01,696 - INFO - moving on ...
+2024-12-04 21:56:01,696 - INFO - parsing ../problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json
+2024-12-04 21:56:01,696 - INFO - problem_instance UUID: 674b572a-3d6d-4418-8cc2-4755d90367ee
+2024-12-04 21:56:01,696 - INFO - problem_instance short name: h3_c_s_h_0
+2024-12-04 21:56:01,696 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 21:56:01,696 - INFO - task UUID: ff159145-fd97-486b-bf16-fc766b362ea3...
+2024-12-04 21:56:01,697 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 21:56:01,698 - INFO - attempting to process the Hamiltonian...
+2024-12-04 21:56:01,698 - INFO - number of supporting files: 2
+2024-12-04 21:56:01,698 - INFO - supporting data file UUID: 65a71ea2-097e-472c-b96a-13ddf6a0962c.
+2024-12-04 21:56:01,698 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h3_c_s_h_cc-pVDZ.65a71ea2-097e-472c-b96a-13ddf6a0962c.gz.
+2024-12-04 21:56:01,698 - INFO - assuming fcidump.h3_c_s_h_cc-pVDZ.65a71ea2-097e-472c-b96a-13ddf6a0962c.gz is an FCIDUMP file.
+2024-12-04 21:56:01,708 - INFO - number of entries in Hamiltonian_features.csv:  160
+2024-12-04 21:56:01,708 - INFO - instance_data_object_uuid 65a71ea2-097e-472c-b96a-13ddf6a0962c is already in the feature database.  Skipping it!
+2024-12-04 21:56:01,708 - INFO - supporting data file UUID: 2286fa4e-2324-4f1f-990e-6b397286e4d2.
+2024-12-04 21:56:01,708 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h3_c_s_h_cc-pVDZ.2286fa4e-2324-4f1f-990e-6b397286e4d2.chk.
+2024-12-04 21:56:01,708 - INFO - assuming h3_c_s_h_cc-pVDZ.2286fa4e-2324-4f1f-990e-6b397286e4d2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 21:56:01,708 - INFO - parsing ../problem_instances/problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json
+2024-12-04 21:56:01,708 - INFO - problem_instance UUID: 1448d27d-bfa9-470f-a6c8-864a295b66f4
+2024-12-04 21:56:01,708 - INFO - problem_instance short name: Cu_0
+2024-12-04 21:56:01,708 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 21:56:01,708 - INFO - task UUID: 7f0518e8-e2c8-4912-8268-4de4cd504084...
+2024-12-04 21:56:01,710 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 21:56:01,710 - INFO - attempting to process the Hamiltonian...
+2024-12-04 21:56:01,710 - INFO - number of supporting files: 2
+2024-12-04 21:56:01,710 - INFO - supporting data file UUID: 48434e2f-f09e-474e-b98c-af180386a258.
+2024-12-04 21:56:01,710 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu0_vdz.48434e2f-f09e-474e-b98c-af180386a258.gz.
+2024-12-04 21:56:01,710 - INFO - assuming fcidump.Cu0_vdz.48434e2f-f09e-474e-b98c-af180386a258.gz is an FCIDUMP file.
+2024-12-04 21:56:01,720 - INFO - number of entries in Hamiltonian_features.csv:  160
+2024-12-04 21:56:01,720 - INFO - instance_data_object_uuid 48434e2f-f09e-474e-b98c-af180386a258 is already in the feature database.  Skipping it!
+2024-12-04 21:56:01,720 - INFO - supporting data file UUID: 08885387-3319-4489-9487-56a333abf06b.
+2024-12-04 21:56:01,720 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cu0_vdz.08885387-3319-4489-9487-56a333abf06b.chk.
+2024-12-04 21:56:01,720 - INFO - assuming Cu0_vdz.08885387-3319-4489-9487-56a333abf06b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 21:56:01,720 - INFO - task UUID: 0f5171c4-cf55-4a82-99a2-c72edebce9c9...
+2024-12-04 21:56:01,721 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 21:56:01,721 - INFO - number of orbitals:  88
+2024-12-04 21:56:01,721 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 21:56:01,721 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 21:56:01,722 - INFO - moving on ...
+2024-12-04 21:56:01,722 - INFO - parsing ../problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-04 21:56:01,722 - INFO - problem_instance UUID: 7437abf0-1394-47ce-9218-d181f1732112
+2024-12-04 21:56:01,722 - INFO - problem_instance short name: ScO_0
+2024-12-04 21:56:01,722 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 21:56:01,722 - INFO - task UUID: 9fa4fc3a-b0b9-4eaa-99ee-0469ae5a511d...
+2024-12-04 21:56:01,723 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 21:56:01,723 - INFO - number of orbitals:  76
+2024-12-04 21:56:01,723 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 21:56:01,723 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 21:56:01,723 - INFO - moving on ...
+2024-12-04 21:56:01,723 - INFO - parsing ../problem_instances/problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json
+2024-12-04 21:56:01,723 - INFO - problem_instance UUID: 18e1973e-d6cf-48d6-9ca4-c1af21ff7c98
+2024-12-04 21:56:01,723 - INFO - problem_instance short name: V_1
+2024-12-04 21:56:01,723 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 21:56:01,723 - INFO - task UUID: 6d0f8edd-507f-43d5-9960-9ad49532ee42...
+2024-12-04 21:56:01,724 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 21:56:01,724 - INFO - attempting to process the Hamiltonian...
+2024-12-04 21:56:01,725 - INFO - number of supporting files: 2
+2024-12-04 21:56:01,725 - INFO - supporting data file UUID: cf7aa422-2b82-4d7c-a031-8923e1fc8a41.
+2024-12-04 21:56:01,725 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V1_vdz.cf7aa422-2b82-4d7c-a031-8923e1fc8a41.gz.
+2024-12-04 21:56:01,725 - INFO - assuming fcidump.V1_vdz.cf7aa422-2b82-4d7c-a031-8923e1fc8a41.gz is an FCIDUMP file.
+2024-12-04 21:56:01,734 - INFO - number of entries in Hamiltonian_features.csv:  160
+2024-12-04 21:56:01,735 - INFO - instance_data_object_uuid cf7aa422-2b82-4d7c-a031-8923e1fc8a41 is already in the feature database.  Skipping it!
+2024-12-04 21:56:01,735 - INFO - supporting data file UUID: 722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.
+2024-12-04 21:56:01,735 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/V1_vdz.722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.chk.
+2024-12-04 21:56:01,735 - INFO - assuming V1_vdz.722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 21:56:01,735 - INFO - task UUID: 106deaf8-422f-4e06-bf25-6191abd6eecf...
+2024-12-04 21:56:01,736 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 21:56:01,736 - INFO - number of orbitals:  88
+2024-12-04 21:56:01,736 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 21:56:01,736 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 21:56:01,736 - INFO - moving on ...
+2024-12-04 21:56:01,736 - INFO - parsing ../problem_instances/problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
+2024-12-04 21:56:01,737 - INFO - problem_instance UUID: 664ec8e4-09d5-41cc-6266-ddb26219366f
+2024-12-04 21:56:01,737 - INFO - problem_instance short name: mo_n2
+2024-12-04 21:56:01,737 - INFO - contains 4 associated tasks (Hamiltonians).
+2024-12-04 21:56:01,737 - INFO - task UUID: 00ba4917-d66a-4335-819f-43390dfc9929...
+2024-12-04 21:56:01,737 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 21:56:01,737 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 21:56:01,737 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 21:56:01,738 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 21:56:01,738 - INFO - attempting to process the Hamiltonian...
+2024-12-04 21:56:01,739 - INFO - number of supporting files: 1
+2024-12-04 21:56:01,739 - INFO - supporting data file UUID: 23aa47ca-9afe-4086-bd97-75de310e033e.
+2024-12-04 21:56:01,739 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz.
+2024-12-04 21:56:01,739 - INFO - assuming fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz is an FCIDUMP file.
+2024-12-04 21:56:01,748 - INFO - number of entries in Hamiltonian_features.csv:  160
+2024-12-04 21:56:01,749 - INFO - instance_data_object_uuid 23aa47ca-9afe-4086-bd97-75de310e033e is already in the feature database.  Skipping it!
+2024-12-04 21:56:01,749 - INFO - task UUID: b9cc699a-80f8-4280-9731-23dee4d5a6a5...
+2024-12-04 21:56:01,749 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 21:56:01,749 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 21:56:01,749 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 21:56:01,750 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 21:56:01,751 - INFO - attempting to process the Hamiltonian...
+2024-12-04 21:56:01,751 - INFO - number of supporting files: 1
+2024-12-04 21:56:01,751 - INFO - supporting data file UUID: e10bd99a-435c-41cd-84f1-41bd67890fc7.
+2024-12-04 21:56:01,751 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.gz.
+2024-12-04 21:56:01,751 - INFO - assuming fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.gz is an FCIDUMP file.
+2024-12-04 21:56:01,761 - INFO - number of entries in Hamiltonian_features.csv:  160
+2024-12-04 21:56:01,761 - INFO - instance_data_object_uuid e10bd99a-435c-41cd-84f1-41bd67890fc7 is already in the feature database.  Skipping it!
+2024-12-04 21:56:01,761 - INFO - task UUID: dfd78a05-437d-4667-88d7-7e2a3384b816...
+2024-12-04 21:56:01,761 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 21:56:01,761 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 21:56:01,761 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 21:56:01,762 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 21:56:01,763 - INFO - attempting to process the Hamiltonian...
+2024-12-04 21:56:01,763 - INFO - number of supporting files: 1
+2024-12-04 21:56:01,763 - INFO - supporting data file UUID: b71baf3c-d5f0-4f8d-aead-648ba69a058e.
+2024-12-04 21:56:01,763 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.gz.
+2024-12-04 21:56:01,763 - INFO - assuming fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.gz is an FCIDUMP file.
+2024-12-04 21:56:01,773 - INFO - number of entries in Hamiltonian_features.csv:  160
+2024-12-04 21:56:01,773 - INFO - instance_data_object_uuid b71baf3c-d5f0-4f8d-aead-648ba69a058e is already in the feature database.  Skipping it!
+2024-12-04 21:56:01,773 - INFO - task UUID: 35c1aee4-4ef3-4e18-bc2a-377cf45e8fa1...
+2024-12-04 21:56:01,773 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 21:56:01,773 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 21:56:01,774 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 21:56:01,775 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 21:56:01,775 - INFO - attempting to process the Hamiltonian...
+2024-12-04 21:56:01,775 - INFO - number of supporting files: 1
+2024-12-04 21:56:01,775 - INFO - supporting data file UUID: 77c12db8-c32e-4f88-8552-9762a0fff763.
+2024-12-04 21:56:01,775 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz.
+2024-12-04 21:56:01,776 - INFO - assuming fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz is an FCIDUMP file.
+2024-12-04 21:56:01,785 - INFO - number of entries in Hamiltonian_features.csv:  160
+2024-12-04 21:56:01,785 - INFO - instance_data_object_uuid 77c12db8-c32e-4f88-8552-9762a0fff763 is already in the feature database.  Skipping it!
+2024-12-04 21:56:01,786 - INFO - parsing ../problem_instances/problem_instance.ozone.9560107e-f1ad-4480-aa51-ef03edda6e19.json
+2024-12-04 21:56:01,786 - INFO - problem_instance UUID: 9560107e-f1ad-4480-aa51-ef03edda6e19
+2024-12-04 21:56:01,786 - INFO - problem_instance short name: ozone
+2024-12-04 21:56:01,786 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-04 21:56:01,786 - INFO - task UUID: 881f5275-83eb-470c-80fe-eebb7ced30e9...
+2024-12-04 21:56:01,786 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 21:56:01,786 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 21:56:01,786 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 21:56:01,787 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 21:56:01,788 - INFO - attempting to process the Hamiltonian...
+2024-12-04 21:56:01,788 - INFO - number of supporting files: 1
+2024-12-04 21:56:01,788 - INFO - supporting data file UUID: b0c72570-cf06-4ecc-ae64-52a65720c849.
+2024-12-04 21:56:01,788 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_cc-pvdz.b0c72570-cf06-4ecc-ae64-52a65720c849.gz.
+2024-12-04 21:56:01,788 - INFO - assuming FCIDUMP_g_ring_b_cc-pvdz.b0c72570-cf06-4ecc-ae64-52a65720c849.gz is an FCIDUMP file.
+2024-12-04 21:56:01,797 - INFO - number of entries in Hamiltonian_features.csv:  160
+2024-12-04 21:56:01,798 - INFO - instance_data_object_uuid b0c72570-cf06-4ecc-ae64-52a65720c849 is already in the feature database.  Skipping it!
+2024-12-04 21:56:01,798 - INFO - task UUID: e0de65ed-e45e-46e0-a57b-c6ad4efbdafe...
+2024-12-04 21:56:01,798 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 21:56:01,798 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 21:56:01,798 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 21:56:01,799 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 21:56:01,800 - INFO - attempting to process the Hamiltonian...
+2024-12-04 21:56:01,800 - INFO - number of supporting files: 1
+2024-12-04 21:56:01,800 - INFO - supporting data file UUID: 598f7475-c056-4a46-8d20-5159c73e5d02.
+2024-12-04 21:56:01,800 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz.
+2024-12-04 21:56:01,800 - INFO - assuming FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz is an FCIDUMP file.
+2024-12-04 21:56:01,809 - INFO - number of entries in Hamiltonian_features.csv:  160
+2024-12-04 21:56:01,809 - INFO - instance_data_object_uuid 598f7475-c056-4a46-8d20-5159c73e5d02 is already in the feature database.  Skipping it!
+2024-12-04 21:56:01,809 - INFO - task UUID: 6918e02b-1e04-40bf-a800-1c9ed100d261...
+2024-12-04 21:56:01,809 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 21:56:01,809 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 21:56:01,809 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 21:56:01,810 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 21:56:01,811 - INFO - number of orbitals:  90
+2024-12-04 21:56:01,811 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 21:56:01,811 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 21:56:01,811 - INFO - moving on ...
+2024-12-04 21:56:01,811 - INFO - task UUID: a2ad41b8-37bb-44e1-be3e-df1052952e9c...
+2024-12-04 21:56:01,811 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 21:56:01,811 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 21:56:01,811 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 21:56:01,812 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 21:56:01,813 - INFO - attempting to process the Hamiltonian...
+2024-12-04 21:56:01,813 - INFO - number of supporting files: 1
+2024-12-04 21:56:01,813 - INFO - supporting data file UUID: 1a42101c-3c00-4105-8ed3-9275bf0d18db.
+2024-12-04 21:56:01,813 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_cc-pvdz.1a42101c-3c00-4105-8ed3-9275bf0d18db.gz.
+2024-12-04 21:56:01,813 - INFO - assuming FCIDUMP_g_bent_b_cc-pvdz.1a42101c-3c00-4105-8ed3-9275bf0d18db.gz is an FCIDUMP file.
+2024-12-04 21:56:01,823 - INFO - number of entries in Hamiltonian_features.csv:  160
+2024-12-04 21:56:01,823 - INFO - instance_data_object_uuid 1a42101c-3c00-4105-8ed3-9275bf0d18db is already in the feature database.  Skipping it!
+2024-12-04 21:56:01,823 - INFO - task UUID: b4968ccd-6711-4173-8f80-f16094b3e0cd...
+2024-12-04 21:56:01,823 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 21:56:01,824 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 21:56:01,824 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 21:56:01,825 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 21:56:01,825 - INFO - attempting to process the Hamiltonian...
+2024-12-04 21:56:01,826 - INFO - number of supporting files: 1
+2024-12-04 21:56:01,826 - INFO - supporting data file UUID: 93698b08-3188-4961-b551-50ac2c1e62b3.
+2024-12-04 21:56:01,826 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz.
+2024-12-04 21:56:01,826 - INFO - assuming FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz is an FCIDUMP file.
+2024-12-04 21:56:01,835 - INFO - number of entries in Hamiltonian_features.csv:  160
+2024-12-04 21:56:01,836 - INFO - instance_data_object_uuid 93698b08-3188-4961-b551-50ac2c1e62b3 is already in the feature database.  Skipping it!
+2024-12-04 21:56:01,836 - INFO - task UUID: ee2925f1-a302-4c21-b33c-5cb30b10270f...
+2024-12-04 21:56:01,836 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 21:56:01,836 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 21:56:01,836 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 21:56:01,837 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 21:56:01,838 - INFO - number of orbitals:  90
+2024-12-04 21:56:01,838 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 21:56:01,838 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 21:56:01,838 - INFO - moving on ...
+2024-12-04 21:56:01,838 - INFO - parsing ../problem_instances/problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json
+2024-12-04 21:56:01,838 - INFO - problem_instance UUID: c1e4c7dd-2dc4-4dd0-889d-fb34f602965a
+2024-12-04 21:56:01,838 - INFO - problem_instance short name: Ti_0
+2024-12-04 21:56:01,838 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 21:56:01,838 - INFO - task UUID: ab61c91a-68ea-401f-a3ad-392e83ee802e...
+2024-12-04 21:56:01,839 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 21:56:01,839 - INFO - attempting to process the Hamiltonian...
+2024-12-04 21:56:01,839 - INFO - number of supporting files: 2
+2024-12-04 21:56:01,839 - INFO - supporting data file UUID: cdae3a0c-d613-4375-ab65-7088244b54ef.
+2024-12-04 21:56:01,839 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti0_vdz.cdae3a0c-d613-4375-ab65-7088244b54ef.gz.
+2024-12-04 21:56:01,839 - INFO - assuming fcidump.Ti0_vdz.cdae3a0c-d613-4375-ab65-7088244b54ef.gz is an FCIDUMP file.
+2024-12-04 21:56:01,849 - INFO - number of entries in Hamiltonian_features.csv:  160
+2024-12-04 21:56:01,849 - INFO - instance_data_object_uuid cdae3a0c-d613-4375-ab65-7088244b54ef is already in the feature database.  Skipping it!
+2024-12-04 21:56:01,849 - INFO - supporting data file UUID: 83c3df6f-5621-477f-8fad-7bddcb60c363.
+2024-12-04 21:56:01,849 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Ti0_vdz.83c3df6f-5621-477f-8fad-7bddcb60c363.chk.
+2024-12-04 21:56:01,849 - INFO - assuming Ti0_vdz.83c3df6f-5621-477f-8fad-7bddcb60c363.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 21:56:01,849 - INFO - task UUID: 0c023ffe-8453-4f5f-b29e-7863589fb191...
+2024-12-04 21:56:01,850 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 21:56:01,850 - INFO - number of orbitals:  88
+2024-12-04 21:56:01,850 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 21:56:01,851 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 21:56:01,851 - INFO - moving on ...
+2024-12-04 21:56:01,851 - INFO - parsing ../problem_instances/problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json
+2024-12-04 21:56:01,851 - INFO - problem_instance UUID: 886ad5bf-d487-48c8-b08c-c9f82b84ed5d
+2024-12-04 21:56:01,851 - INFO - problem_instance short name: CuO_0
+2024-12-04 21:56:01,851 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-04 21:56:01,851 - INFO - task UUID: 37e1f17b-384d-423d-860b-c75b9dcff951...
+2024-12-04 21:56:01,852 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 21:56:01,852 - INFO - number of orbitals:  76
+2024-12-04 21:56:01,852 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 21:56:01,852 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 21:56:01,852 - INFO - moving on ...
+2024-12-04 21:56:01,852 - INFO - parsing ../problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json
+2024-12-04 21:56:01,852 - INFO - problem_instance UUID: 3987b2dd-25bc-44e2-b516-dbc3f670a9c3
+2024-12-04 21:56:01,852 - INFO - problem_instance short name: c_o2_0
+2024-12-04 21:56:01,852 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-04 21:56:01,852 - INFO - task UUID: 615c9d78-2b84-4c7b-ab6b-ba05b188f50a...
+2024-12-04 21:56:01,853 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 21:56:01,853 - INFO - attempting to process the Hamiltonian...
+2024-12-04 21:56:01,853 - INFO - number of supporting files: 2
+2024-12-04 21:56:01,854 - INFO - supporting data file UUID: b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.
+2024-12-04 21:56:01,854 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz.
+2024-12-04 21:56:01,854 - INFO - assuming fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz is an FCIDUMP file.
+2024-12-04 21:56:01,863 - INFO - number of entries in Hamiltonian_features.csv:  160
+2024-12-04 21:56:01,863 - INFO - instance_data_object_uuid b45cfaee-dd16-4f80-963d-ab0f9cc4dab5 is already in the feature database.  Skipping it!
+2024-12-04 21:56:01,863 - INFO - supporting data file UUID: 6220544f-c707-41a9-ad9a-40ff8ecd9806.
+2024-12-04 21:56:01,863 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o2_cc-pVDZ.6220544f-c707-41a9-ad9a-40ff8ecd9806.chk.
+2024-12-04 21:56:01,863 - INFO - assuming c_o2_cc-pVDZ.6220544f-c707-41a9-ad9a-40ff8ecd9806.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-04 21:56:01,863 - INFO - task UUID: a091c1a1-bde2-4a83-bf58-5010f7a8e1d4...
+2024-12-04 21:56:01,865 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 21:56:01,865 - INFO - number of orbitals:  90
+2024-12-04 21:56:01,865 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-04 21:56:01,865 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-04 21:56:01,865 - INFO - moving on ...
+2024-12-04 21:56:01,865 - INFO - parsing ../problem_instances/problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
+2024-12-04 21:56:01,865 - INFO - problem_instance UUID: 90d4e4fc-1216-4846-b45f-198c0530e29b
+2024-12-04 21:56:01,865 - INFO - problem_instance short name: mo2_n2
+2024-12-04 21:56:01,865 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-04 21:56:01,865 - INFO - task UUID: e3a07092-d1e5-4867-a4d7-d0258f9df6db...
+2024-12-04 21:56:01,865 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 21:56:01,865 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 21:56:01,865 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 21:56:01,866 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 21:56:01,867 - INFO - attempting to process the Hamiltonian...
+2024-12-04 21:56:01,867 - INFO - number of supporting files: 1
+2024-12-04 21:56:01,867 - INFO - supporting data file UUID: 09c3ddd5-0187-46e8-95c3-157c470cb69a.
+2024-12-04 21:56:01,867 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.13_1_lut_ts_noncan_0.2_new.09c3ddd5-0187-46e8-95c3-157c470cb69a.gz.
+2024-12-04 21:56:01,867 - INFO - assuming fcidump.13_1_lut_ts_noncan_0.2_new.09c3ddd5-0187-46e8-95c3-157c470cb69a.gz is an FCIDUMP file.
+2024-12-04 21:56:01,876 - INFO - number of entries in Hamiltonian_features.csv:  160
+2024-12-04 21:56:01,876 - INFO - did NOT find instance_data_object_uuid 09c3ddd5-0187-46e8-95c3-157c470cb69a in database.
+2024-12-04 21:56:01,877 - INFO - Processing instance_data_object_uuid 09c3ddd5-0187-46e8-95c3-157c470cb69a ...
+2024-12-04 21:56:01,877 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.13_1_lut_ts_noncan_0.2_new.09c3ddd5-0187-46e8-95c3-157c470cb69a.gz...
+2024-12-04 21:56:01,882 - INFO - Connected (version 2.0, client 0)
+2024-12-04 21:56:04,050 - INFO - Authentication (publickey) successful!
+2024-12-04 21:56:04,072 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-04 21:56:09,472 - INFO - [chan 0] sftp session closed.
+2024-12-04 21:56:09,472 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-04 21:56:09,472 - INFO - decompressing file fcidump.13_1_lut_ts_noncan_0.2_new.09c3ddd5-0187-46e8-95c3-157c470cb69a.gz...
+2024-12-04 21:56:10,363 - INFO - this script has been running for 11.83 hours.
+2024-12-04 21:56:10,363 - INFO - ===============================================
+2024-12-04 21:56:10,363 - INFO - calculating Hamiltonian features...
+2024-12-04 21:56:10,363 - INFO - reading data from fcidump.13_1_lut_ts_noncan_0.2_new.09c3ddd5-0187-46e8-95c3-157c470cb69a
+2024-12-04 21:56:17,076 - INFO - finished reading FCIDUMP data.
+2024-12-04 21:56:17,076 - INFO - data['NORB']: 69
+2024-12-04 21:56:17,076 - INFO - len(data['H1']): 69
+2024-12-04 21:56:17,076 - INFO - ao2mo.restore...
+2024-12-04 21:56:17,110 - INFO - done.
+2024-12-04 21:56:17,110 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-04 21:56:17,110 - INFO - done.
+2024-12-04 21:56:17,110 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-04 23:33:37,046 - INFO - done.
+2024-12-04 23:33:37,046 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-04 23:42:49,920 - INFO - done.
+2024-12-04 23:42:49,920 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-04 23:43:57,956 - INFO - done.
+2024-12-04 23:43:57,956 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-04 23:44:02,719 - INFO - done.
+2024-12-04 23:44:02,719 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-04 23:44:02,720 - INFO - done.
+2024-12-04 23:44:02,720 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-04 23:44:02,720 - INFO - done.
+2024-12-04 23:44:07,703 - INFO - Hamiltonian features calculation run time (seconds): 6477.339916
+2024-12-04 23:44:07,703 - INFO - wrote df_eigs to file: df_eigs.09c3ddd5-0187-46e8-95c3-157c470cb69a.bin
+2024-12-04 23:44:07,703 - INFO - deleting file fcidump.13_1_lut_ts_noncan_0.2_new.09c3ddd5-0187-46e8-95c3-157c470cb69a.
+2024-12-04 23:44:07,721 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-04 23:44:07,723 - INFO - this script has been running for 13.63 hours.
+2024-12-04 23:44:07,723 - INFO - task UUID: 138733f0-08f5-4077-b848-813c8ec53c79...
+2024-12-04 23:44:07,723 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-04 23:44:07,723 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-04 23:44:07,723 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-04 23:44:07,725 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-04 23:44:07,725 - INFO - attempting to process the Hamiltonian...
+2024-12-04 23:44:07,725 - INFO - number of supporting files: 1
+2024-12-04 23:44:07,725 - INFO - supporting data file UUID: f36a9dbc-c34a-401f-8ea6-dc996d785edf.
+2024-12-04 23:44:07,725 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.14_1_lut_prod_noncan_0.2_new.f36a9dbc-c34a-401f-8ea6-dc996d785edf.gz.
+2024-12-04 23:44:07,725 - INFO - assuming fcidump.14_1_lut_prod_noncan_0.2_new.f36a9dbc-c34a-401f-8ea6-dc996d785edf.gz is an FCIDUMP file.
+2024-12-04 23:44:07,736 - INFO - number of entries in Hamiltonian_features.csv:  161
+2024-12-04 23:44:07,736 - INFO - did NOT find instance_data_object_uuid f36a9dbc-c34a-401f-8ea6-dc996d785edf in database.
+2024-12-04 23:44:07,736 - INFO - Processing instance_data_object_uuid f36a9dbc-c34a-401f-8ea6-dc996d785edf ...
+2024-12-04 23:44:07,736 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.14_1_lut_prod_noncan_0.2_new.f36a9dbc-c34a-401f-8ea6-dc996d785edf.gz...
+2024-12-04 23:44:07,741 - INFO - Connected (version 2.0, client 0)
+2024-12-04 23:44:08,269 - INFO - Authentication (publickey) successful!
+2024-12-04 23:44:08,297 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-04 23:44:13,043 - INFO - [chan 0] sftp session closed.
+2024-12-04 23:44:13,043 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-04 23:44:13,044 - INFO - decompressing file fcidump.14_1_lut_prod_noncan_0.2_new.f36a9dbc-c34a-401f-8ea6-dc996d785edf.gz...
+2024-12-04 23:44:14,150 - INFO - this script has been running for 13.63 hours.
+2024-12-04 23:44:14,151 - INFO - ===============================================
+2024-12-04 23:44:14,151 - INFO - calculating Hamiltonian features...
+2024-12-04 23:44:14,151 - INFO - reading data from fcidump.14_1_lut_prod_noncan_0.2_new.f36a9dbc-c34a-401f-8ea6-dc996d785edf
+2024-12-04 23:44:23,439 - INFO - finished reading FCIDUMP data.
+2024-12-04 23:44:23,439 - INFO - data['NORB']: 70
+2024-12-04 23:44:23,439 - INFO - len(data['H1']): 70
+2024-12-04 23:44:23,439 - INFO - ao2mo.restore...
+2024-12-04 23:44:23,488 - INFO - done.
+2024-12-04 23:44:23,488 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-04 23:44:23,488 - INFO - done.
+2024-12-04 23:44:23,488 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-05 01:31:11,716 - INFO - done.
+2024-12-05 01:31:11,716 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-05 01:41:06,639 - INFO - done.
+2024-12-05 01:41:06,640 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-05 01:42:13,682 - INFO - done.
+2024-12-05 01:42:13,682 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-05 01:42:18,783 - INFO - done.
+2024-12-05 01:42:18,783 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-05 01:42:18,792 - INFO - done.
+2024-12-05 01:42:18,792 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-05 01:42:18,792 - INFO - done.
+2024-12-05 01:42:23,956 - INFO - Hamiltonian features calculation run time (seconds): 7089.804667
+2024-12-05 01:42:23,957 - INFO - wrote df_eigs to file: df_eigs.f36a9dbc-c34a-401f-8ea6-dc996d785edf.bin
+2024-12-05 01:42:23,957 - INFO - deleting file fcidump.14_1_lut_prod_noncan_0.2_new.f36a9dbc-c34a-401f-8ea6-dc996d785edf.
+2024-12-05 01:42:23,978 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-05 01:42:23,980 - INFO - this script has been running for 15.60 hours.
+2024-12-05 01:42:23,980 - INFO - task UUID: 79b74ad4-afa8-458f-87a3-a5ec339056c6...
+2024-12-05 01:42:23,980 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 01:42:23,981 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 01:42:23,981 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 01:42:23,982 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 01:42:23,983 - INFO - attempting to process the Hamiltonian...
+2024-12-05 01:42:23,983 - INFO - number of supporting files: 1
+2024-12-05 01:42:23,983 - INFO - supporting data file UUID: 9cba211b-820c-4ad4-a050-336e8049e1c7.
+2024-12-05 01:42:23,983 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.15_1_lut_react_noncan_0.2_new.9cba211b-820c-4ad4-a050-336e8049e1c7.gz.
+2024-12-05 01:42:23,983 - INFO - assuming fcidump.15_1_lut_react_noncan_0.2_new.9cba211b-820c-4ad4-a050-336e8049e1c7.gz is an FCIDUMP file.
+2024-12-05 01:42:23,994 - INFO - number of entries in Hamiltonian_features.csv:  162
+2024-12-05 01:42:23,994 - INFO - did NOT find instance_data_object_uuid 9cba211b-820c-4ad4-a050-336e8049e1c7 in database.
+2024-12-05 01:42:23,994 - INFO - Processing instance_data_object_uuid 9cba211b-820c-4ad4-a050-336e8049e1c7 ...
+2024-12-05 01:42:23,994 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.15_1_lut_react_noncan_0.2_new.9cba211b-820c-4ad4-a050-336e8049e1c7.gz...
+2024-12-05 01:42:23,999 - INFO - Connected (version 2.0, client 0)
+2024-12-05 01:42:24,515 - INFO - Authentication (publickey) successful!
+2024-12-05 01:42:24,540 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-05 01:42:28,706 - INFO - [chan 0] sftp session closed.
+2024-12-05 01:42:28,706 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-05 01:42:28,706 - INFO - decompressing file fcidump.15_1_lut_react_noncan_0.2_new.9cba211b-820c-4ad4-a050-336e8049e1c7.gz...
+2024-12-05 01:42:29,498 - INFO - this script has been running for 15.60 hours.
+2024-12-05 01:42:29,498 - INFO - ===============================================
+2024-12-05 01:42:29,498 - INFO - calculating Hamiltonian features...
+2024-12-05 01:42:29,498 - INFO - reading data from fcidump.15_1_lut_react_noncan_0.2_new.9cba211b-820c-4ad4-a050-336e8049e1c7
+2024-12-05 01:42:36,050 - INFO - finished reading FCIDUMP data.
+2024-12-05 01:42:36,050 - INFO - data['NORB']: 69
+2024-12-05 01:42:36,050 - INFO - len(data['H1']): 69
+2024-12-05 01:42:36,050 - INFO - ao2mo.restore...
+2024-12-05 01:42:36,089 - INFO - done.
+2024-12-05 01:42:36,089 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-05 01:42:36,089 - INFO - done.
+2024-12-05 01:42:36,089 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-05 03:15:45,859 - INFO - done.
+2024-12-05 03:15:45,859 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-05 03:24:34,538 - INFO - done.
+2024-12-05 03:24:34,538 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-05 03:25:34,214 - INFO - done.
+2024-12-05 03:25:34,214 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-05 03:25:38,823 - INFO - done.
+2024-12-05 03:25:38,824 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-05 03:25:38,824 - INFO - done.
+2024-12-05 03:25:38,824 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-05 03:25:38,824 - INFO - done.
+2024-12-05 03:25:43,514 - INFO - Hamiltonian features calculation run time (seconds): 6194.015853
+2024-12-05 03:25:43,515 - INFO - wrote df_eigs to file: df_eigs.9cba211b-820c-4ad4-a050-336e8049e1c7.bin
+2024-12-05 03:25:43,515 - INFO - deleting file fcidump.15_1_lut_react_noncan_0.2_new.9cba211b-820c-4ad4-a050-336e8049e1c7.
+2024-12-05 03:25:43,532 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-05 03:25:43,534 - INFO - this script has been running for 17.32 hours.
+2024-12-05 03:25:43,534 - INFO - parsing ../problem_instances/problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json
+2024-12-05 03:25:43,534 - INFO - problem_instance UUID: 11c8be98-d9c9-40ea-8d88-ea8c555028f6
+2024-12-05 03:25:43,534 - INFO - problem_instance short name: Mn_1
+2024-12-05 03:25:43,534 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-05 03:25:43,534 - INFO - task UUID: 9d82f7d4-165d-4499-8add-361a770d1d44...
+2024-12-05 03:25:43,536 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 03:25:43,536 - INFO - attempting to process the Hamiltonian...
+2024-12-05 03:25:43,536 - INFO - number of supporting files: 2
+2024-12-05 03:25:43,536 - INFO - supporting data file UUID: 51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.
+2024-12-05 03:25:43,536 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn1_vdz.51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.gz.
+2024-12-05 03:25:43,536 - INFO - assuming fcidump.Mn1_vdz.51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.gz is an FCIDUMP file.
+2024-12-05 03:25:43,546 - INFO - number of entries in Hamiltonian_features.csv:  163
+2024-12-05 03:25:43,547 - INFO - instance_data_object_uuid 51fac1c9-e29a-4033-b3d3-9cc37f64b4d4 is already in the feature database.  Skipping it!
+2024-12-05 03:25:43,547 - INFO - supporting data file UUID: d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.
+2024-12-05 03:25:43,547 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Mn1_vdz.d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.chk.
+2024-12-05 03:25:43,547 - INFO - assuming Mn1_vdz.d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 03:25:43,547 - INFO - task UUID: 29eecba9-3d4d-4672-8b19-475f53b2f1be...
+2024-12-05 03:25:43,548 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 03:25:43,548 - INFO - number of orbitals:  88
+2024-12-05 03:25:43,548 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-05 03:25:43,548 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 03:25:43,548 - INFO - moving on ...
+2024-12-05 03:25:43,548 - INFO - parsing ../problem_instances/problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json
+2024-12-05 03:25:43,549 - INFO - problem_instance UUID: 162f41da-af43-427c-a8bc-ae9fa97ace95
+2024-12-05 03:25:43,549 - INFO - problem_instance short name: O_0
+2024-12-05 03:25:43,549 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-05 03:25:43,549 - INFO - task UUID: 402d5237-16a3-4eb8-8bd4-5dcf2cb14c36...
+2024-12-05 03:25:43,550 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 03:25:43,550 - INFO - attempting to process the Hamiltonian...
+2024-12-05 03:25:43,550 - INFO - number of supporting files: 2
+2024-12-05 03:25:43,550 - INFO - supporting data file UUID: c3e26bde-f8e2-4e34-a833-9176dc6c5d58.
+2024-12-05 03:25:43,550 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz.
+2024-12-05 03:25:43,550 - INFO - assuming fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz is an FCIDUMP file.
+2024-12-05 03:25:43,560 - INFO - number of entries in Hamiltonian_features.csv:  163
+2024-12-05 03:25:43,561 - INFO - instance_data_object_uuid c3e26bde-f8e2-4e34-a833-9176dc6c5d58 is already in the feature database.  Skipping it!
+2024-12-05 03:25:43,561 - INFO - supporting data file UUID: ea4019d6-415e-4efd-8627-d973327ce19e.
+2024-12-05 03:25:43,561 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk.
+2024-12-05 03:25:43,561 - INFO - assuming O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 03:25:43,561 - INFO - task UUID: b4e88a1e-f05f-4ff7-bd91-b24a5073c6ca...
+2024-12-05 03:25:43,562 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 03:25:43,562 - INFO - number of orbitals:  79
+2024-12-05 03:25:43,562 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-05 03:25:43,562 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 03:25:43,562 - INFO - moving on ...
+2024-12-05 03:25:43,562 - INFO - task UUID: 85a3a8d6-f2c7-458c-bbc3-25fd76d9afc0...
+2024-12-05 03:25:43,563 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 03:25:43,564 - INFO - attempting to process the Hamiltonian...
+2024-12-05 03:25:43,564 - INFO - number of supporting files: 2
+2024-12-05 03:25:43,564 - INFO - supporting data file UUID: 1661aaae-621a-430d-990a-bcbbbe270dfb.
+2024-12-05 03:25:43,564 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.gz.
+2024-12-05 03:25:43,564 - INFO - assuming fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.gz is an FCIDUMP file.
+2024-12-05 03:25:43,574 - INFO - number of entries in Hamiltonian_features.csv:  163
+2024-12-05 03:25:43,574 - INFO - instance_data_object_uuid 1661aaae-621a-430d-990a-bcbbbe270dfb is already in the feature database.  Skipping it!
+2024-12-05 03:25:43,574 - INFO - supporting data file UUID: dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.
+2024-12-05 03:25:43,574 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vtz.dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.chk.
+2024-12-05 03:25:43,574 - INFO - assuming O0_vtz.dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 03:25:43,574 - INFO - parsing ../problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json
+2024-12-05 03:25:43,575 - INFO - problem_instance UUID: 7ca1486c-06a5-47c1-b8ab-eab491ffc68b
+2024-12-05 03:25:43,575 - INFO - problem_instance short name: c_h2_singlet_0
+2024-12-05 03:25:43,575 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-05 03:25:43,575 - INFO - task UUID: 5f0ac7ac-1dcc-46a6-bfa0-6e76c73a0bdd...
+2024-12-05 03:25:43,576 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 03:25:43,576 - INFO - attempting to process the Hamiltonian...
+2024-12-05 03:25:43,576 - INFO - number of supporting files: 2
+2024-12-05 03:25:43,576 - INFO - supporting data file UUID: 290cfb48-dbdd-4915-bbaf-b0bc69fa070c.
+2024-12-05 03:25:43,576 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz.
+2024-12-05 03:25:43,576 - INFO - assuming fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz is an FCIDUMP file.
+2024-12-05 03:25:43,586 - INFO - number of entries in Hamiltonian_features.csv:  163
+2024-12-05 03:25:43,587 - INFO - instance_data_object_uuid 290cfb48-dbdd-4915-bbaf-b0bc69fa070c is already in the feature database.  Skipping it!
+2024-12-05 03:25:43,587 - INFO - supporting data file UUID: c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.
+2024-12-05 03:25:43,587 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk.
+2024-12-05 03:25:43,587 - INFO - assuming c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 03:25:43,587 - INFO - task UUID: 6a16e45d-545d-4827-9617-3c83fb323a97...
+2024-12-05 03:25:43,588 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 03:25:43,588 - INFO - number of orbitals:  115
+2024-12-05 03:25:43,588 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-05 03:25:43,588 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 03:25:43,588 - INFO - moving on ...
+2024-12-05 03:25:43,588 - INFO - task UUID: 8fa0ddcf-9b98-4144-8250-522f38c28b02...
+2024-12-05 03:25:43,589 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 03:25:43,590 - INFO - attempting to process the Hamiltonian...
+2024-12-05 03:25:43,590 - INFO - number of supporting files: 2
+2024-12-05 03:25:43,590 - INFO - supporting data file UUID: 59fca8b4-25f4-44f7-b961-34d6a4037051.
+2024-12-05 03:25:43,590 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVTZ.59fca8b4-25f4-44f7-b961-34d6a4037051.gz.
+2024-12-05 03:25:43,590 - INFO - assuming fcidump.c_h2_singlet_cc-pVTZ.59fca8b4-25f4-44f7-b961-34d6a4037051.gz is an FCIDUMP file.
+2024-12-05 03:25:43,599 - INFO - number of entries in Hamiltonian_features.csv:  163
+2024-12-05 03:25:43,600 - INFO - instance_data_object_uuid 59fca8b4-25f4-44f7-b961-34d6a4037051 is already in the feature database.  Skipping it!
+2024-12-05 03:25:43,600 - INFO - supporting data file UUID: 3accd35c-ae52-4f9b-9a98-a9069b1768d3.
+2024-12-05 03:25:43,600 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVTZ.3accd35c-ae52-4f9b-9a98-a9069b1768d3.chk.
+2024-12-05 03:25:43,600 - INFO - assuming c_h2_singlet_cc-pVTZ.3accd35c-ae52-4f9b-9a98-a9069b1768d3.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 03:25:43,600 - INFO - parsing ../problem_instances/problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json
+2024-12-05 03:25:43,600 - INFO - problem_instance UUID: 2e61ba35-b6b0-42b5-b3e8-d25bd83145ba
+2024-12-05 03:25:43,600 - INFO - problem_instance short name: p2_0
+2024-12-05 03:25:43,600 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-05 03:25:43,600 - INFO - task UUID: 084acde0-d1c7-4721-aa45-acb4832e0998...
+2024-12-05 03:25:43,601 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 03:25:43,601 - INFO - attempting to process the Hamiltonian...
+2024-12-05 03:25:43,601 - INFO - number of supporting files: 2
+2024-12-05 03:25:43,601 - INFO - supporting data file UUID: 7702bafa-2620-4d12-8ec6-e8c6246d385a.
+2024-12-05 03:25:43,602 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz.
+2024-12-05 03:25:43,602 - INFO - assuming fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz is an FCIDUMP file.
+2024-12-05 03:25:43,611 - INFO - number of entries in Hamiltonian_features.csv:  163
+2024-12-05 03:25:43,611 - INFO - instance_data_object_uuid 7702bafa-2620-4d12-8ec6-e8c6246d385a is already in the feature database.  Skipping it!
+2024-12-05 03:25:43,612 - INFO - supporting data file UUID: f08ade09-d3e1-469c-8d7f-3a6b8734e06e.
+2024-12-05 03:25:43,612 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk.
+2024-12-05 03:25:43,612 - INFO - assuming p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 03:25:43,612 - INFO - task UUID: e61df0de-0a97-4204-9fb9-3995c30d7999...
+2024-12-05 03:25:43,613 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 03:25:43,613 - INFO - number of orbitals:  118
+2024-12-05 03:25:43,613 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-05 03:25:43,613 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 03:25:43,613 - INFO - moving on ...
+2024-12-05 03:25:43,613 - INFO - task UUID: 23a06c81-be81-4f88-98ab-9e7030c909ef...
+2024-12-05 03:25:43,614 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 03:25:43,614 - INFO - attempting to process the Hamiltonian...
+2024-12-05 03:25:43,614 - INFO - number of supporting files: 2
+2024-12-05 03:25:43,614 - INFO - supporting data file UUID: 1ffb78a3-162a-43a4-a64c-d1d8fb0bce24.
+2024-12-05 03:25:43,614 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p2_cc-pVTZ.1ffb78a3-162a-43a4-a64c-d1d8fb0bce24.gz.
+2024-12-05 03:25:43,614 - INFO - assuming fcidump.p2_cc-pVTZ.1ffb78a3-162a-43a4-a64c-d1d8fb0bce24.gz is an FCIDUMP file.
+2024-12-05 03:25:43,624 - INFO - number of entries in Hamiltonian_features.csv:  163
+2024-12-05 03:25:43,625 - INFO - did NOT find instance_data_object_uuid 1ffb78a3-162a-43a4-a64c-d1d8fb0bce24 in database.
+2024-12-05 03:25:43,625 - INFO - Processing instance_data_object_uuid 1ffb78a3-162a-43a4-a64c-d1d8fb0bce24 ...
+2024-12-05 03:25:43,625 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p2_cc-pVTZ.1ffb78a3-162a-43a4-a64c-d1d8fb0bce24.gz...
+2024-12-05 03:25:43,630 - INFO - Connected (version 2.0, client 0)
+2024-12-05 03:25:44,170 - INFO - Authentication (publickey) successful!
+2024-12-05 03:25:44,185 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-05 03:25:49,006 - INFO - [chan 0] sftp session closed.
+2024-12-05 03:25:49,006 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-05 03:25:49,006 - INFO - decompressing file fcidump.p2_cc-pVTZ.1ffb78a3-162a-43a4-a64c-d1d8fb0bce24.gz...
+2024-12-05 03:25:49,899 - INFO - this script has been running for 17.32 hours.
+2024-12-05 03:25:49,899 - INFO - ===============================================
+2024-12-05 03:25:49,899 - INFO - calculating Hamiltonian features...
+2024-12-05 03:25:49,899 - INFO - reading data from fcidump.p2_cc-pVTZ.1ffb78a3-162a-43a4-a64c-d1d8fb0bce24
+2024-12-05 03:25:57,322 - INFO - finished reading FCIDUMP data.
+2024-12-05 03:25:57,322 - INFO - data['NORB']: 68
+2024-12-05 03:25:57,322 - INFO - len(data['H1']): 68
+2024-12-05 03:25:57,322 - INFO - ao2mo.restore...
+2024-12-05 03:25:57,356 - INFO - done.
+2024-12-05 03:25:57,356 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-05 03:25:57,356 - INFO - done.
+2024-12-05 03:25:57,356 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-05 04:12:33,704 - INFO - done.
+2024-12-05 04:12:33,705 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-05 04:14:42,274 - INFO - done.
+2024-12-05 04:14:42,274 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-05 04:14:56,119 - INFO - done.
+2024-12-05 04:14:56,119 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-05 04:15:00,147 - INFO - done.
+2024-12-05 04:15:00,147 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-05 04:15:00,148 - INFO - done.
+2024-12-05 04:15:00,148 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-05 04:15:00,148 - INFO - done.
+2024-12-05 04:15:01,493 - INFO - Hamiltonian features calculation run time (seconds): 2951.594086
+2024-12-05 04:15:01,493 - INFO - wrote df_eigs to file: df_eigs.1ffb78a3-162a-43a4-a64c-d1d8fb0bce24.bin
+2024-12-05 04:15:01,494 - INFO - deleting file fcidump.p2_cc-pVTZ.1ffb78a3-162a-43a4-a64c-d1d8fb0bce24.
+2024-12-05 04:15:01,513 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-05 04:15:01,519 - INFO - this script has been running for 18.14 hours.
+2024-12-05 04:15:01,520 - INFO - supporting data file UUID: e7286181-b703-42a7-ad54-2d3a3e741d61.
+2024-12-05 04:15:01,520 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p2_cc-pVTZ.e7286181-b703-42a7-ad54-2d3a3e741d61.chk.
+2024-12-05 04:15:01,520 - INFO - assuming p2_cc-pVTZ.e7286181-b703-42a7-ad54-2d3a3e741d61.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 04:15:01,520 - INFO - parsing ../problem_instances/problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json
+2024-12-05 04:15:01,520 - INFO - problem_instance UUID: 55d0ed82-0560-4448-8459-c2ba00654d9d
+2024-12-05 04:15:01,520 - INFO - problem_instance short name: FeO_0
+2024-12-05 04:15:01,520 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-05 04:15:01,520 - INFO - task UUID: b8344eb5-f574-4198-b917-8312240ba288...
+2024-12-05 04:15:01,521 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 04:15:01,522 - INFO - number of orbitals:  76
+2024-12-05 04:15:01,522 - INFO - too many orbitals!  we are only considering max_num_orbitals 70.
+2024-12-05 04:15:01,522 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 04:15:01,522 - INFO - moving on ...
+2024-12-05 04:15:01,522 - INFO - parsing ../problem_instances/problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
+2024-12-05 04:15:01,522 - INFO - problem_instance UUID: 8a3787cc-d3d0-42a8-d9a9-7de2aed45208
+2024-12-05 04:15:01,522 - INFO - problem_instance short name: mo_n2_pincer
+2024-12-05 04:15:01,522 - INFO - contains 16 associated tasks (Hamiltonians).
+2024-12-05 04:15:01,522 - INFO - task UUID: aaae8d93-cb88-41ee-8f11-c70cc9b0d7fb...
+2024-12-05 04:15:01,522 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 04:15:01,522 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 04:15:01,522 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 04:15:01,523 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 04:15:01,524 - INFO - attempting to process the Hamiltonian...
+2024-12-05 04:15:01,524 - INFO - number of supporting files: 1
+2024-12-05 04:15:01,524 - INFO - supporting data file UUID: 4476d0ff-9618-4774-9619-e3f223249cea.
+2024-12-05 04:15:01,524 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.16_ts_1over4a_noncan_0.2_new.4476d0ff-9618-4774-9619-e3f223249cea.gz.
+2024-12-05 04:15:01,524 - INFO - assuming fcidump.16_ts_1over4a_noncan_0.2_new.4476d0ff-9618-4774-9619-e3f223249cea.gz is an FCIDUMP file.
+2024-12-05 04:15:01,534 - INFO - number of entries in Hamiltonian_features.csv:  164
+2024-12-05 04:15:01,535 - INFO - instance_data_object_uuid 4476d0ff-9618-4774-9619-e3f223249cea is already in the feature database.  Skipping it!
+2024-12-05 04:15:01,535 - INFO - task UUID: 5547bb48-fac6-4426-91ad-c4853ce421aa...
+2024-12-05 04:15:01,535 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 04:15:01,535 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 04:15:01,535 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 04:15:01,536 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 04:15:01,537 - INFO - attempting to process the Hamiltonian...
+2024-12-05 04:15:01,537 - INFO - number of supporting files: 1
+2024-12-05 04:15:01,537 - INFO - supporting data file UUID: d74d0c01-8507-445b-bec1-f02bafbbfaab.
+2024-12-05 04:15:01,537 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.17_ts_1over4a_noncan_0.2_new.d74d0c01-8507-445b-bec1-f02bafbbfaab.gz.
+2024-12-05 04:15:01,537 - INFO - assuming fcidump.17_ts_1over4a_noncan_0.2_new.d74d0c01-8507-445b-bec1-f02bafbbfaab.gz is an FCIDUMP file.
+2024-12-05 04:15:01,547 - INFO - number of entries in Hamiltonian_features.csv:  164
+2024-12-05 04:15:01,547 - INFO - did NOT find instance_data_object_uuid d74d0c01-8507-445b-bec1-f02bafbbfaab in database.
+2024-12-05 04:15:01,547 - INFO - Processing instance_data_object_uuid d74d0c01-8507-445b-bec1-f02bafbbfaab ...
+2024-12-05 04:15:01,548 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.17_ts_1over4a_noncan_0.2_new.d74d0c01-8507-445b-bec1-f02bafbbfaab.gz...
+2024-12-05 04:15:01,562 - INFO - Connected (version 2.0, client 0)
+2024-12-05 04:15:02,165 - INFO - Authentication (publickey) successful!
+2024-12-05 04:15:02,189 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-05 04:15:06,941 - INFO - [chan 0] sftp session closed.
+2024-12-05 04:15:06,941 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-05 04:15:06,942 - INFO - decompressing file fcidump.17_ts_1over4a_noncan_0.2_new.d74d0c01-8507-445b-bec1-f02bafbbfaab.gz...
+2024-12-05 04:15:07,771 - INFO - this script has been running for 18.14 hours.
+2024-12-05 04:15:07,771 - INFO - ===============================================
+2024-12-05 04:15:07,771 - INFO - calculating Hamiltonian features...
+2024-12-05 04:15:07,771 - INFO - reading data from fcidump.17_ts_1over4a_noncan_0.2_new.d74d0c01-8507-445b-bec1-f02bafbbfaab
+2024-12-05 04:15:14,533 - INFO - finished reading FCIDUMP data.
+2024-12-05 04:15:14,533 - INFO - data['NORB']: 70
+2024-12-05 04:15:14,533 - INFO - len(data['H1']): 70
+2024-12-05 04:15:14,533 - INFO - ao2mo.restore...
+2024-12-05 04:15:14,572 - INFO - done.
+2024-12-05 04:15:14,572 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-05 04:15:14,572 - INFO - done.
+2024-12-05 04:15:14,572 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-05 05:55:19,128 - INFO - done.
+2024-12-05 05:55:19,128 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-05 06:04:41,252 - INFO - done.
+2024-12-05 06:04:41,253 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-05 06:05:52,762 - INFO - done.
+2024-12-05 06:05:52,762 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-05 06:05:57,392 - INFO - done.
+2024-12-05 06:05:57,392 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-05 06:05:57,392 - INFO - done.
+2024-12-05 06:05:57,392 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-05 06:05:57,393 - INFO - done.
+2024-12-05 06:06:02,670 - INFO - Hamiltonian features calculation run time (seconds): 6654.898105
+2024-12-05 06:06:02,670 - INFO - wrote df_eigs to file: df_eigs.d74d0c01-8507-445b-bec1-f02bafbbfaab.bin
+2024-12-05 06:06:02,670 - INFO - deleting file fcidump.17_ts_1over4a_noncan_0.2_new.d74d0c01-8507-445b-bec1-f02bafbbfaab.
+2024-12-05 06:06:02,691 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-05 06:06:02,693 - INFO - this script has been running for 19.99 hours.
+2024-12-05 06:06:02,693 - INFO - task UUID: db75bf65-181b-40c2-b978-26453437c2b0...
+2024-12-05 06:06:02,694 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 06:06:02,694 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 06:06:02,694 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 06:06:02,695 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 06:06:02,696 - INFO - attempting to process the Hamiltonian...
+2024-12-05 06:06:02,696 - INFO - number of supporting files: 1
+2024-12-05 06:06:02,696 - INFO - supporting data file UUID: f6516937-6182-4dae-a39c-f94c0d72bf70.
+2024-12-05 06:06:02,696 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.18_I_noncan_0.2_new.f6516937-6182-4dae-a39c-f94c0d72bf70.gz.
+2024-12-05 06:06:02,696 - INFO - assuming fcidump.18_I_noncan_0.2_new.f6516937-6182-4dae-a39c-f94c0d72bf70.gz is an FCIDUMP file.
+2024-12-05 06:06:02,707 - INFO - number of entries in Hamiltonian_features.csv:  165
+2024-12-05 06:06:02,707 - INFO - instance_data_object_uuid f6516937-6182-4dae-a39c-f94c0d72bf70 is already in the feature database.  Skipping it!
+2024-12-05 06:06:02,707 - INFO - task UUID: ab482d50-9a85-48d9-aa17-83dcbb38614b...
+2024-12-05 06:06:02,707 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 06:06:02,707 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 06:06:02,708 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 06:06:02,709 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 06:06:02,710 - INFO - attempting to process the Hamiltonian...
+2024-12-05 06:06:02,710 - INFO - number of supporting files: 1
+2024-12-05 06:06:02,710 - INFO - supporting data file UUID: 53abfc75-37a3-440c-a023-6e4cbffecd6a.
+2024-12-05 06:06:02,710 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.19_I_noncan_0.2_new.53abfc75-37a3-440c-a023-6e4cbffecd6a.gz.
+2024-12-05 06:06:02,710 - INFO - assuming fcidump.19_I_noncan_0.2_new.53abfc75-37a3-440c-a023-6e4cbffecd6a.gz is an FCIDUMP file.
+2024-12-05 06:06:02,720 - INFO - number of entries in Hamiltonian_features.csv:  165
+2024-12-05 06:06:02,720 - INFO - did NOT find instance_data_object_uuid 53abfc75-37a3-440c-a023-6e4cbffecd6a in database.
+2024-12-05 06:06:02,720 - INFO - Processing instance_data_object_uuid 53abfc75-37a3-440c-a023-6e4cbffecd6a ...
+2024-12-05 06:06:02,720 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.19_I_noncan_0.2_new.53abfc75-37a3-440c-a023-6e4cbffecd6a.gz...
+2024-12-05 06:06:02,726 - INFO - Connected (version 2.0, client 0)
+2024-12-05 06:06:03,258 - INFO - Authentication (publickey) successful!
+2024-12-05 06:06:03,273 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-05 06:06:11,262 - INFO - [chan 0] sftp session closed.
+2024-12-05 06:06:11,262 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-05 06:06:11,262 - INFO - decompressing file fcidump.19_I_noncan_0.2_new.53abfc75-37a3-440c-a023-6e4cbffecd6a.gz...
+2024-12-05 06:06:12,044 - INFO - this script has been running for 20.00 hours.
+2024-12-05 06:06:12,044 - INFO - ===============================================
+2024-12-05 06:06:12,044 - INFO - calculating Hamiltonian features...
+2024-12-05 06:06:12,044 - INFO - reading data from fcidump.19_I_noncan_0.2_new.53abfc75-37a3-440c-a023-6e4cbffecd6a
+2024-12-05 06:06:18,668 - INFO - finished reading FCIDUMP data.
+2024-12-05 06:06:18,668 - INFO - data['NORB']: 69
+2024-12-05 06:06:18,668 - INFO - len(data['H1']): 69
+2024-12-05 06:06:18,668 - INFO - ao2mo.restore...
+2024-12-05 06:06:18,705 - INFO - done.
+2024-12-05 06:06:18,705 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-05 06:06:18,705 - INFO - done.
+2024-12-05 06:06:18,705 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-05 07:39:50,960 - INFO - done.
+2024-12-05 07:39:50,961 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-05 07:48:42,310 - INFO - done.
+2024-12-05 07:48:42,310 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-05 07:49:41,009 - INFO - done.
+2024-12-05 07:49:41,009 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-05 07:49:45,064 - INFO - done.
+2024-12-05 07:49:45,064 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-05 07:49:45,065 - INFO - done.
+2024-12-05 07:49:45,065 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-05 07:49:45,065 - INFO - done.
+2024-12-05 07:49:49,788 - INFO - Hamiltonian features calculation run time (seconds): 6217.744312
+2024-12-05 07:49:49,789 - INFO - wrote df_eigs to file: df_eigs.53abfc75-37a3-440c-a023-6e4cbffecd6a.bin
+2024-12-05 07:49:49,789 - INFO - deleting file fcidump.19_I_noncan_0.2_new.53abfc75-37a3-440c-a023-6e4cbffecd6a.
+2024-12-05 07:49:49,806 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-05 07:49:49,808 - INFO - this script has been running for 21.72 hours.
+2024-12-05 07:49:49,808 - INFO - task UUID: b628f4be-582f-4f23-96eb-c8b9e0005e4a...
+2024-12-05 07:49:49,809 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 07:49:49,809 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 07:49:49,809 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 07:49:49,810 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 07:49:49,811 - INFO - attempting to process the Hamiltonian...
+2024-12-05 07:49:49,811 - INFO - number of supporting files: 1
+2024-12-05 07:49:49,811 - INFO - supporting data file UUID: 3527a125-6e74-4df9-a9ac-ebba7d8b84ff.
+2024-12-05 07:49:49,811 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz.
+2024-12-05 07:49:49,811 - INFO - assuming fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz is an FCIDUMP file.
+2024-12-05 07:49:49,821 - INFO - number of entries in Hamiltonian_features.csv:  166
+2024-12-05 07:49:49,821 - INFO - instance_data_object_uuid 3527a125-6e74-4df9-a9ac-ebba7d8b84ff is already in the feature database.  Skipping it!
+2024-12-05 07:49:49,821 - INFO - task UUID: c436c481-00d1-49ec-8d0e-0a5e83a8df19...
+2024-12-05 07:49:49,821 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 07:49:49,821 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 07:49:49,822 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 07:49:49,823 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 07:49:49,823 - INFO - attempting to process the Hamiltonian...
+2024-12-05 07:49:49,823 - INFO - number of supporting files: 1
+2024-12-05 07:49:49,823 - INFO - supporting data file UUID: 7fc6d81a-8e1c-436f-ade2-93aed1dfee42.
+2024-12-05 07:49:49,823 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz.
+2024-12-05 07:49:49,823 - INFO - assuming fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz is an FCIDUMP file.
+2024-12-05 07:49:49,833 - INFO - number of entries in Hamiltonian_features.csv:  166
+2024-12-05 07:49:49,834 - INFO - instance_data_object_uuid 7fc6d81a-8e1c-436f-ade2-93aed1dfee42 is already in the feature database.  Skipping it!
+2024-12-05 07:49:49,834 - INFO - task UUID: 349e9cbe-d675-411f-b6b8-be846c27902c...
+2024-12-05 07:49:49,834 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 07:49:49,834 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 07:49:49,834 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 07:49:49,835 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 07:49:49,836 - INFO - attempting to process the Hamiltonian...
+2024-12-05 07:49:49,836 - INFO - number of supporting files: 1
+2024-12-05 07:49:49,836 - INFO - supporting data file UUID: 2e1dab84-5b1a-4521-8d36-78117ab88bbd.
+2024-12-05 07:49:49,836 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.22_pc-_noncan_0.2_new.2e1dab84-5b1a-4521-8d36-78117ab88bbd.gz.
+2024-12-05 07:49:49,836 - INFO - assuming fcidump.22_pc-_noncan_0.2_new.2e1dab84-5b1a-4521-8d36-78117ab88bbd.gz is an FCIDUMP file.
+2024-12-05 07:49:49,846 - INFO - number of entries in Hamiltonian_features.csv:  166
+2024-12-05 07:49:49,846 - INFO - instance_data_object_uuid 2e1dab84-5b1a-4521-8d36-78117ab88bbd is already in the feature database.  Skipping it!
+2024-12-05 07:49:49,846 - INFO - task UUID: 3eccbccf-e84a-44b9-b775-cef772cd84f0...
+2024-12-05 07:49:49,846 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 07:49:49,846 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 07:49:49,846 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 07:49:49,847 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 07:49:49,848 - INFO - attempting to process the Hamiltonian...
+2024-12-05 07:49:49,848 - INFO - number of supporting files: 1
+2024-12-05 07:49:49,848 - INFO - supporting data file UUID: 21b0efe8-adc7-44c2-ac49-671cc4b4a1ee.
+2024-12-05 07:49:49,848 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.23_pc-_noncan_0.2_new.21b0efe8-adc7-44c2-ac49-671cc4b4a1ee.gz.
+2024-12-05 07:49:49,848 - INFO - assuming fcidump.23_pc-_noncan_0.2_new.21b0efe8-adc7-44c2-ac49-671cc4b4a1ee.gz is an FCIDUMP file.
+2024-12-05 07:49:49,858 - INFO - number of entries in Hamiltonian_features.csv:  166
+2024-12-05 07:49:49,858 - INFO - did NOT find instance_data_object_uuid 21b0efe8-adc7-44c2-ac49-671cc4b4a1ee in database.
+2024-12-05 07:49:49,858 - INFO - Processing instance_data_object_uuid 21b0efe8-adc7-44c2-ac49-671cc4b4a1ee ...
+2024-12-05 07:49:49,858 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/fcidump.23_pc-_noncan_0.2_new.21b0efe8-adc7-44c2-ac49-671cc4b4a1ee.gz...
+2024-12-05 07:49:49,863 - INFO - Connected (version 2.0, client 0)
+2024-12-05 07:49:50,363 - INFO - Authentication (publickey) successful!
+2024-12-05 07:49:50,379 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-05 07:49:54,572 - INFO - [chan 0] sftp session closed.
+2024-12-05 07:49:54,572 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-05 07:49:54,572 - INFO - decompressing file fcidump.23_pc-_noncan_0.2_new.21b0efe8-adc7-44c2-ac49-671cc4b4a1ee.gz...
+2024-12-05 07:49:55,332 - INFO - this script has been running for 21.72 hours.
+2024-12-05 07:49:55,333 - INFO - ===============================================
+2024-12-05 07:49:55,333 - INFO - calculating Hamiltonian features...
+2024-12-05 07:49:55,333 - INFO - reading data from fcidump.23_pc-_noncan_0.2_new.21b0efe8-adc7-44c2-ac49-671cc4b4a1ee
+2024-12-05 07:50:02,078 - INFO - finished reading FCIDUMP data.
+2024-12-05 07:50:02,078 - INFO - data['NORB']: 69
+2024-12-05 07:50:02,078 - INFO - len(data['H1']): 69
+2024-12-05 07:50:02,078 - INFO - ao2mo.restore...
+2024-12-05 07:50:02,112 - INFO - done.
+2024-12-05 07:50:02,112 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-05 07:50:02,112 - INFO - done.
+2024-12-05 07:50:02,112 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-05 09:25:39,658 - INFO - done.
+2024-12-05 09:25:39,658 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-05 09:34:38,256 - INFO - done.
+2024-12-05 09:34:38,256 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-05 09:35:43,300 - INFO - done.
+2024-12-05 09:35:43,300 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-05 09:35:47,924 - INFO - done.
+2024-12-05 09:35:47,924 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-05 09:35:47,925 - INFO - done.
+2024-12-05 09:35:47,925 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-05 09:35:47,925 - INFO - done.
+2024-12-05 09:35:52,645 - INFO - Hamiltonian features calculation run time (seconds): 6357.312366
+2024-12-05 09:35:52,645 - INFO - wrote df_eigs to file: df_eigs.21b0efe8-adc7-44c2-ac49-671cc4b4a1ee.bin
+2024-12-05 09:35:52,645 - INFO - deleting file fcidump.23_pc-_noncan_0.2_new.21b0efe8-adc7-44c2-ac49-671cc4b4a1ee.
+2024-12-05 09:35:52,662 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-05 09:35:52,664 - INFO - this script has been running for 23.49 hours.
+2024-12-05 09:35:52,664 - INFO - task UUID: 4c240146-6b8b-4fa5-88e4-41cbd39c8ac3...
+2024-12-05 09:35:52,664 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:52,664 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:52,664 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:52,665 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:52,666 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:52,666 - INFO - number of supporting files: 1
+2024-12-05 09:35:52,666 - INFO - supporting data file UUID: b96f67e6-fafe-4ccd-ac6f-67afb52f3835.
+2024-12-05 09:35:52,666 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz.
+2024-12-05 09:35:52,666 - INFO - assuming fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz is an FCIDUMP file.
+2024-12-05 09:35:52,676 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:52,676 - INFO - instance_data_object_uuid b96f67e6-fafe-4ccd-ac6f-67afb52f3835 is already in the feature database.  Skipping it!
+2024-12-05 09:35:52,677 - INFO - task UUID: c582e543-075c-4fa1-b189-5e7455286d82...
+2024-12-05 09:35:52,677 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:52,677 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:52,677 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:52,678 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:52,678 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:52,679 - INFO - number of supporting files: 1
+2024-12-05 09:35:52,679 - INFO - supporting data file UUID: 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.
+2024-12-05 09:35:52,679 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz.
+2024-12-05 09:35:52,679 - INFO - assuming fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz is an FCIDUMP file.
+2024-12-05 09:35:52,689 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:52,689 - INFO - instance_data_object_uuid 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4 is already in the feature database.  Skipping it!
+2024-12-05 09:35:52,689 - INFO - task UUID: 3fa3940d-8a68-44ae-9223-7346404651e6...
+2024-12-05 09:35:52,689 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:52,689 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:52,689 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:52,690 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:52,691 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:52,691 - INFO - number of supporting files: 1
+2024-12-05 09:35:52,691 - INFO - supporting data file UUID: bed1771c-394c-44e6-93e3-ca41732326d2.
+2024-12-05 09:35:52,691 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz.
+2024-12-05 09:35:52,691 - INFO - assuming fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz is an FCIDUMP file.
+2024-12-05 09:35:52,701 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:52,701 - INFO - instance_data_object_uuid bed1771c-394c-44e6-93e3-ca41732326d2 is already in the feature database.  Skipping it!
+2024-12-05 09:35:52,701 - INFO - task UUID: eadd62e9-ee3d-4193-94de-7735a529edce...
+2024-12-05 09:35:52,701 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:52,702 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:52,702 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:52,703 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:52,703 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:52,703 - INFO - number of supporting files: 1
+2024-12-05 09:35:52,703 - INFO - supporting data file UUID: 98016425-092d-41a4-b397-9b4b237c582a.
+2024-12-05 09:35:52,703 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz.
+2024-12-05 09:35:52,703 - INFO - assuming fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz is an FCIDUMP file.
+2024-12-05 09:35:52,714 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:52,714 - INFO - instance_data_object_uuid 98016425-092d-41a4-b397-9b4b237c582a is already in the feature database.  Skipping it!
+2024-12-05 09:35:52,714 - INFO - task UUID: b900c4a3-fe87-4df7-96b7-2767ccdc1d56...
+2024-12-05 09:35:52,714 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:52,714 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:52,714 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:52,715 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:52,716 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:52,716 - INFO - number of supporting files: 1
+2024-12-05 09:35:52,716 - INFO - supporting data file UUID: e03635b0-a537-4a58-9f3e-c7114715e47d.
+2024-12-05 09:35:52,716 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz.
+2024-12-05 09:35:52,716 - INFO - assuming fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz is an FCIDUMP file.
+2024-12-05 09:35:52,728 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:52,728 - INFO - instance_data_object_uuid e03635b0-a537-4a58-9f3e-c7114715e47d is already in the feature database.  Skipping it!
+2024-12-05 09:35:52,728 - INFO - task UUID: 7fc4c1d7-3469-40a3-9cd8-4354b6acf01d...
+2024-12-05 09:35:52,729 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:52,729 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:52,729 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:52,730 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:52,731 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:52,731 - INFO - number of supporting files: 1
+2024-12-05 09:35:52,731 - INFO - supporting data file UUID: f7797f63-30ab-40e0-8ca6-042c9aa932b4.
+2024-12-05 09:35:52,731 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz.
+2024-12-05 09:35:52,731 - INFO - assuming fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz is an FCIDUMP file.
+2024-12-05 09:35:52,741 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:52,742 - INFO - instance_data_object_uuid f7797f63-30ab-40e0-8ca6-042c9aa932b4 is already in the feature database.  Skipping it!
+2024-12-05 09:35:52,742 - INFO - task UUID: 09b81c3d-aee1-4bc3-98ce-a72da477b108...
+2024-12-05 09:35:52,742 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:52,742 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:52,742 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:52,743 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:52,744 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:52,744 - INFO - number of supporting files: 1
+2024-12-05 09:35:52,744 - INFO - supporting data file UUID: e701d53e-63fe-47f1-b727-39457c9207e6.
+2024-12-05 09:35:52,744 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz.
+2024-12-05 09:35:52,744 - INFO - assuming fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz is an FCIDUMP file.
+2024-12-05 09:35:52,754 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:52,754 - INFO - instance_data_object_uuid e701d53e-63fe-47f1-b727-39457c9207e6 is already in the feature database.  Skipping it!
+2024-12-05 09:35:52,755 - INFO - task UUID: 87d59f7c-e397-42dc-aa6e-00200d8697aa...
+2024-12-05 09:35:52,755 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:52,755 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:52,755 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:52,756 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:52,757 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:52,757 - INFO - number of supporting files: 1
+2024-12-05 09:35:52,757 - INFO - supporting data file UUID: 21abd0b3-b2cb-4a8a-812e-a8706542f429.
+2024-12-05 09:35:52,757 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz.
+2024-12-05 09:35:52,757 - INFO - assuming fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz is an FCIDUMP file.
+2024-12-05 09:35:52,767 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:52,767 - INFO - instance_data_object_uuid 21abd0b3-b2cb-4a8a-812e-a8706542f429 is already in the feature database.  Skipping it!
+2024-12-05 09:35:52,767 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
+2024-12-05 09:35:52,767 - INFO - problem_instance UUID: 766ba2da-e72a-4e03-a739-f97269026fc4
+2024-12-05 09:35:52,767 - INFO - problem_instance short name: planted_solution_0011
+2024-12-05 09:35:52,767 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-05 09:35:52,767 - INFO - task UUID: 0021e256-8e13-42db-839d-e9155e8af82c...
+2024-12-05 09:35:52,769 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:52,769 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:52,769 - INFO - number of supporting files: 1
+2024-12-05 09:35:52,769 - INFO - supporting data file UUID: befcf6f0-cfcb-49b7-b661-de48ad8a44c8.
+2024-12-05 09:35:52,769 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz.
+2024-12-05 09:35:52,769 - INFO - assuming fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz is an FCIDUMP file.
+2024-12-05 09:35:52,779 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:52,779 - INFO - instance_data_object_uuid befcf6f0-cfcb-49b7-b661-de48ad8a44c8 is already in the feature database.  Skipping it!
+2024-12-05 09:35:52,779 - INFO - parsing ../problem_instances/problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json
+2024-12-05 09:35:52,780 - INFO - problem_instance UUID: c1e4c7dd-2dc4-4dd0-889d-fb34f602965a
+2024-12-05 09:35:52,780 - INFO - problem_instance short name: Ti_0
+2024-12-05 09:35:52,780 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-05 09:35:52,780 - INFO - task UUID: ab61c91a-68ea-401f-a3ad-392e83ee802e...
+2024-12-05 09:35:52,781 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:52,781 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:52,781 - INFO - number of supporting files: 2
+2024-12-05 09:35:52,781 - INFO - supporting data file UUID: cdae3a0c-d613-4375-ab65-7088244b54ef.
+2024-12-05 09:35:52,781 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti0_vdz.cdae3a0c-d613-4375-ab65-7088244b54ef.gz.
+2024-12-05 09:35:52,781 - INFO - assuming fcidump.Ti0_vdz.cdae3a0c-d613-4375-ab65-7088244b54ef.gz is an FCIDUMP file.
+2024-12-05 09:35:52,791 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:52,791 - INFO - instance_data_object_uuid cdae3a0c-d613-4375-ab65-7088244b54ef is already in the feature database.  Skipping it!
+2024-12-05 09:35:52,792 - INFO - supporting data file UUID: 83c3df6f-5621-477f-8fad-7bddcb60c363.
+2024-12-05 09:35:52,792 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Ti0_vdz.83c3df6f-5621-477f-8fad-7bddcb60c363.chk.
+2024-12-05 09:35:52,792 - INFO - assuming Ti0_vdz.83c3df6f-5621-477f-8fad-7bddcb60c363.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:52,792 - INFO - task UUID: 0c023ffe-8453-4f5f-b29e-7863589fb191...
+2024-12-05 09:35:52,793 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:52,793 - INFO - number of orbitals:  88
+2024-12-05 09:35:52,793 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 09:35:52,793 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 09:35:52,793 - INFO - moving on ...
+2024-12-05 09:35:52,793 - INFO - parsing ../problem_instances/problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json
+2024-12-05 09:35:52,793 - INFO - problem_instance UUID: 162f41da-af43-427c-a8bc-ae9fa97ace95
+2024-12-05 09:35:52,793 - INFO - problem_instance short name: O_0
+2024-12-05 09:35:52,793 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-05 09:35:52,793 - INFO - task UUID: 402d5237-16a3-4eb8-8bd4-5dcf2cb14c36...
+2024-12-05 09:35:52,794 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:52,795 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:52,795 - INFO - number of supporting files: 2
+2024-12-05 09:35:52,795 - INFO - supporting data file UUID: c3e26bde-f8e2-4e34-a833-9176dc6c5d58.
+2024-12-05 09:35:52,795 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz.
+2024-12-05 09:35:52,795 - INFO - assuming fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz is an FCIDUMP file.
+2024-12-05 09:35:52,805 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:52,805 - INFO - instance_data_object_uuid c3e26bde-f8e2-4e34-a833-9176dc6c5d58 is already in the feature database.  Skipping it!
+2024-12-05 09:35:52,805 - INFO - supporting data file UUID: ea4019d6-415e-4efd-8627-d973327ce19e.
+2024-12-05 09:35:52,805 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk.
+2024-12-05 09:35:52,805 - INFO - assuming O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:52,805 - INFO - task UUID: b4e88a1e-f05f-4ff7-bd91-b24a5073c6ca...
+2024-12-05 09:35:52,806 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:52,807 - INFO - number of orbitals:  79
+2024-12-05 09:35:52,807 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 09:35:52,807 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 09:35:52,807 - INFO - moving on ...
+2024-12-05 09:35:52,807 - INFO - task UUID: 85a3a8d6-f2c7-458c-bbc3-25fd76d9afc0...
+2024-12-05 09:35:52,808 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:52,808 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:52,808 - INFO - number of supporting files: 2
+2024-12-05 09:35:52,808 - INFO - supporting data file UUID: 1661aaae-621a-430d-990a-bcbbbe270dfb.
+2024-12-05 09:35:52,808 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.gz.
+2024-12-05 09:35:52,808 - INFO - assuming fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.gz is an FCIDUMP file.
+2024-12-05 09:35:52,818 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:52,818 - INFO - instance_data_object_uuid 1661aaae-621a-430d-990a-bcbbbe270dfb is already in the feature database.  Skipping it!
+2024-12-05 09:35:52,818 - INFO - supporting data file UUID: dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.
+2024-12-05 09:35:52,819 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vtz.dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.chk.
+2024-12-05 09:35:52,819 - INFO - assuming O0_vtz.dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:52,819 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
+2024-12-05 09:35:52,819 - INFO - problem_instance UUID: 42958a3e-8b35-4992-acd8-6711848066c1
+2024-12-05 09:35:52,819 - INFO - problem_instance short name: planted_solution_0006
+2024-12-05 09:35:52,819 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-05 09:35:52,819 - INFO - task UUID: d28f02ba-d43f-4df9-a01a-f1e8ac326e08...
+2024-12-05 09:35:52,820 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:52,820 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:52,820 - INFO - number of supporting files: 1
+2024-12-05 09:35:52,820 - INFO - supporting data file UUID: a4b9a6bd-4479-44b2-b172-642f74396781.
+2024-12-05 09:35:52,820 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz.
+2024-12-05 09:35:52,820 - INFO - assuming fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz is an FCIDUMP file.
+2024-12-05 09:35:52,829 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:52,829 - INFO - instance_data_object_uuid a4b9a6bd-4479-44b2-b172-642f74396781 is already in the feature database.  Skipping it!
+2024-12-05 09:35:52,830 - INFO - parsing ../problem_instances/problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json
+2024-12-05 09:35:52,830 - INFO - problem_instance UUID: 208f2e50-2b56-4e72-815a-cba5cec1264c
+2024-12-05 09:35:52,830 - INFO - problem_instance short name: h2_s_0
+2024-12-05 09:35:52,830 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-05 09:35:52,830 - INFO - task UUID: f2f09d9f-8328-4d4a-ba91-089f9e56bf0d...
+2024-12-05 09:35:52,831 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:52,831 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:52,831 - INFO - number of supporting files: 2
+2024-12-05 09:35:52,831 - INFO - supporting data file UUID: 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.
+2024-12-05 09:35:52,831 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz.
+2024-12-05 09:35:52,831 - INFO - assuming fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz is an FCIDUMP file.
+2024-12-05 09:35:52,840 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:52,841 - INFO - instance_data_object_uuid 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9 is already in the feature database.  Skipping it!
+2024-12-05 09:35:52,841 - INFO - supporting data file UUID: b28fc567-776a-49e9-b537-f885125f2e41.
+2024-12-05 09:35:52,841 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk.
+2024-12-05 09:35:52,841 - INFO - assuming h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:52,841 - INFO - task UUID: 3d5186f9-82b3-4de0-9bc1-242d7bdb678a...
+2024-12-05 09:35:52,842 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:52,842 - INFO - number of orbitals:  119
+2024-12-05 09:35:52,842 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 09:35:52,842 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 09:35:52,842 - INFO - moving on ...
+2024-12-05 09:35:52,842 - INFO - task UUID: ec0baf59-05f5-49df-b5e5-8f887d822a10...
+2024-12-05 09:35:52,843 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:52,844 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:52,844 - INFO - number of supporting files: 2
+2024-12-05 09:35:52,844 - INFO - supporting data file UUID: 83f0f242-e184-4581-a77a-f019731d8a6f.
+2024-12-05 09:35:52,844 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVTZ.83f0f242-e184-4581-a77a-f019731d8a6f.gz.
+2024-12-05 09:35:52,844 - INFO - assuming fcidump.h2_s_cc-pVTZ.83f0f242-e184-4581-a77a-f019731d8a6f.gz is an FCIDUMP file.
+2024-12-05 09:35:52,854 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:52,854 - INFO - instance_data_object_uuid 83f0f242-e184-4581-a77a-f019731d8a6f is already in the feature database.  Skipping it!
+2024-12-05 09:35:52,854 - INFO - supporting data file UUID: 2081f24a-d7ea-452a-b9bc-9901d06282d6.
+2024-12-05 09:35:52,854 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVTZ.2081f24a-d7ea-452a-b9bc-9901d06282d6.chk.
+2024-12-05 09:35:52,854 - INFO - assuming h2_s_cc-pVTZ.2081f24a-d7ea-452a-b9bc-9901d06282d6.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:52,854 - INFO - parsing ../problem_instances/problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json
+2024-12-05 09:35:52,854 - INFO - problem_instance UUID: 05abb33d-ecea-406f-8832-31a814b26dfd
+2024-12-05 09:35:52,854 - INFO - problem_instance short name: Fe_0
+2024-12-05 09:35:52,854 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-05 09:35:52,854 - INFO - task UUID: 5b8f4746-a08b-4ec5-92e2-ce55cc2fdb75...
+2024-12-05 09:35:52,855 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:52,856 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:52,856 - INFO - number of supporting files: 2
+2024-12-05 09:35:52,856 - INFO - supporting data file UUID: 133ec573-3d06-4582-b2f5-8afe8be8dbe3.
+2024-12-05 09:35:52,856 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe0_vdz.133ec573-3d06-4582-b2f5-8afe8be8dbe3.gz.
+2024-12-05 09:35:52,856 - INFO - assuming fcidump.Fe0_vdz.133ec573-3d06-4582-b2f5-8afe8be8dbe3.gz is an FCIDUMP file.
+2024-12-05 09:35:52,865 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:52,865 - INFO - instance_data_object_uuid 133ec573-3d06-4582-b2f5-8afe8be8dbe3 is already in the feature database.  Skipping it!
+2024-12-05 09:35:52,866 - INFO - supporting data file UUID: 6644ed13-743e-4f98-8ab9-6c2abf88d032.
+2024-12-05 09:35:52,866 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Fe0_vdz.6644ed13-743e-4f98-8ab9-6c2abf88d032.chk.
+2024-12-05 09:35:52,866 - INFO - assuming Fe0_vdz.6644ed13-743e-4f98-8ab9-6c2abf88d032.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:52,866 - INFO - task UUID: c63f5f9b-ee73-4887-949b-dd1e74c31874...
+2024-12-05 09:35:52,867 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:52,867 - INFO - number of orbitals:  88
+2024-12-05 09:35:52,867 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 09:35:52,867 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 09:35:52,867 - INFO - moving on ...
+2024-12-05 09:35:52,867 - INFO - parsing ../problem_instances/problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json
+2024-12-05 09:35:52,867 - INFO - problem_instance UUID: 1c3155e0-3679-4eff-bed0-57a1082672c3
+2024-12-05 09:35:52,867 - INFO - problem_instance short name: c_o_0
+2024-12-05 09:35:52,867 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-05 09:35:52,867 - INFO - task UUID: 02588640-a5ae-48e6-b28b-f6759886ab70...
+2024-12-05 09:35:52,868 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:52,868 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:52,868 - INFO - number of supporting files: 2
+2024-12-05 09:35:52,868 - INFO - supporting data file UUID: 5de3dbbd-1d79-45c9-ac75-4140ae123baa.
+2024-12-05 09:35:52,868 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz.
+2024-12-05 09:35:52,868 - INFO - assuming fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz is an FCIDUMP file.
+2024-12-05 09:35:52,878 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:52,878 - INFO - instance_data_object_uuid 5de3dbbd-1d79-45c9-ac75-4140ae123baa is already in the feature database.  Skipping it!
+2024-12-05 09:35:52,878 - INFO - supporting data file UUID: b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.
+2024-12-05 09:35:52,878 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk.
+2024-12-05 09:35:52,878 - INFO - assuming c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:52,878 - INFO - task UUID: 7ea61c79-c0e5-453b-8fd0-b176cb8821a7...
+2024-12-05 09:35:52,879 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:52,879 - INFO - number of orbitals:  110
+2024-12-05 09:35:52,879 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 09:35:52,880 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 09:35:52,880 - INFO - moving on ...
+2024-12-05 09:35:52,880 - INFO - task UUID: a92f6594-5ccc-4385-9cb5-8c21b4407dcf...
+2024-12-05 09:35:52,881 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:52,881 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:52,881 - INFO - number of supporting files: 2
+2024-12-05 09:35:52,881 - INFO - supporting data file UUID: 2b749f51-9ea9-41c4-9f67-e9c8334478c4.
+2024-12-05 09:35:52,881 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVTZ.2b749f51-9ea9-41c4-9f67-e9c8334478c4.gz.
+2024-12-05 09:35:52,881 - INFO - assuming fcidump.c_o_cc-pVTZ.2b749f51-9ea9-41c4-9f67-e9c8334478c4.gz is an FCIDUMP file.
+2024-12-05 09:35:52,892 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:52,892 - INFO - instance_data_object_uuid 2b749f51-9ea9-41c4-9f67-e9c8334478c4 is already in the feature database.  Skipping it!
+2024-12-05 09:35:52,892 - INFO - supporting data file UUID: 362780fa-e430-4477-abe0-cef3e01f4bc8.
+2024-12-05 09:35:52,892 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVTZ.362780fa-e430-4477-abe0-cef3e01f4bc8.chk.
+2024-12-05 09:35:52,892 - INFO - assuming c_o_cc-pVTZ.362780fa-e430-4477-abe0-cef3e01f4bc8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:52,892 - INFO - parsing ../problem_instances/problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json
+2024-12-05 09:35:52,892 - INFO - problem_instance UUID: 5524b5e5-adba-4322-9808-69e75e4335b2
+2024-12-05 09:35:52,893 - INFO - problem_instance short name: h3_c_o_h_0
+2024-12-05 09:35:52,893 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-05 09:35:52,893 - INFO - task UUID: fc3586af-0290-4a4a-81e1-422a1d331a09...
+2024-12-05 09:35:52,894 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:52,894 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:52,894 - INFO - number of supporting files: 2
+2024-12-05 09:35:52,894 - INFO - supporting data file UUID: 26a32758-4c43-4add-a12e-7273b2ddfd0e.
+2024-12-05 09:35:52,894 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h3_c_o_h_cc-pVDZ.26a32758-4c43-4add-a12e-7273b2ddfd0e.gz.
+2024-12-05 09:35:52,894 - INFO - assuming fcidump.h3_c_o_h_cc-pVDZ.26a32758-4c43-4add-a12e-7273b2ddfd0e.gz is an FCIDUMP file.
+2024-12-05 09:35:52,904 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:52,904 - INFO - instance_data_object_uuid 26a32758-4c43-4add-a12e-7273b2ddfd0e is already in the feature database.  Skipping it!
+2024-12-05 09:35:52,904 - INFO - supporting data file UUID: fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.
+2024-12-05 09:35:52,904 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h3_c_o_h_cc-pVDZ.fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.chk.
+2024-12-05 09:35:52,904 - INFO - assuming h3_c_o_h_cc-pVDZ.fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:52,904 - INFO - task UUID: 7ecc9a42-2b18-4179-81ec-583598fa579b...
+2024-12-05 09:35:52,905 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:52,905 - INFO - number of orbitals:  116
+2024-12-05 09:35:52,905 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 09:35:52,905 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 09:35:52,905 - INFO - moving on ...
+2024-12-05 09:35:52,905 - INFO - parsing ../problem_instances/problem_instance.cr_dimer.8ed1a800-a4c6-4bff-a6de-cb220554c42f.json
+2024-12-05 09:35:52,906 - INFO - problem_instance UUID: 8ed1a800-a4c6-4bff-a6de-cb220554c42f
+2024-12-05 09:35:52,906 - INFO - problem_instance short name: cr_dimer
+2024-12-05 09:35:52,906 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-05 09:35:52,906 - INFO - task UUID: 9030e9c9-0323-413c-a98e-aba16b180ba7...
+2024-12-05 09:35:52,906 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:52,906 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:52,906 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:52,907 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:52,908 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:52,908 - INFO - number of supporting files: 1
+2024-12-05 09:35:52,908 - INFO - supporting data file UUID: 3092dd74-660d-4c7a-9d43-16d1436e084b.
+2024-12-05 09:35:52,908 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz.
+2024-12-05 09:35:52,908 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz is an FCIDUMP file.
+2024-12-05 09:35:52,917 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:52,918 - INFO - instance_data_object_uuid 3092dd74-660d-4c7a-9d43-16d1436e084b is already in the feature database.  Skipping it!
+2024-12-05 09:35:52,918 - INFO - task UUID: c7c653b0-4440-4a36-a66b-8b81a9a351c7...
+2024-12-05 09:35:52,918 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:52,918 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:52,918 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:52,919 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:52,919 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:52,920 - INFO - number of supporting files: 1
+2024-12-05 09:35:52,920 - INFO - supporting data file UUID: 96843098-e69d-4d1f-8a88-5b24826f7390.
+2024-12-05 09:35:52,920 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz.
+2024-12-05 09:35:52,920 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz is an FCIDUMP file.
+2024-12-05 09:35:52,929 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:52,929 - INFO - instance_data_object_uuid 96843098-e69d-4d1f-8a88-5b24826f7390 is already in the feature database.  Skipping it!
+2024-12-05 09:35:52,929 - INFO - task UUID: 82f35801-6276-4090-a9aa-b821d94708d4...
+2024-12-05 09:35:52,929 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:52,929 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:52,929 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:52,931 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:52,931 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:52,931 - INFO - number of supporting files: 1
+2024-12-05 09:35:52,931 - INFO - supporting data file UUID: 673dfe91-d90e-4ecd-8560-d6d74de11070.
+2024-12-05 09:35:52,931 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_cc-pvdz-dk_ne_12.673dfe91-d90e-4ecd-8560-d6d74de11070.gz.
+2024-12-05 09:35:52,932 - INFO - assuming FCIDUMP_d_1.68_b_cc-pvdz-dk_ne_12.673dfe91-d90e-4ecd-8560-d6d74de11070.gz is an FCIDUMP file.
+2024-12-05 09:35:52,941 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:52,942 - INFO - instance_data_object_uuid 673dfe91-d90e-4ecd-8560-d6d74de11070 is already in the feature database.  Skipping it!
+2024-12-05 09:35:52,942 - INFO - task UUID: 362386c9-f0c2-483e-a64d-52208ab9bbc1...
+2024-12-05 09:35:52,942 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:52,942 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:52,942 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:52,943 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:52,944 - INFO - number of orbitals:  76
+2024-12-05 09:35:52,944 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 09:35:52,944 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 09:35:52,944 - INFO - moving on ...
+2024-12-05 09:35:52,944 - INFO - task UUID: 61ad4cfe-b057-4dd8-bd06-ed56347745c1...
+2024-12-05 09:35:52,944 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:52,944 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:52,944 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:52,945 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:52,945 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:52,946 - INFO - number of supporting files: 1
+2024-12-05 09:35:52,946 - INFO - supporting data file UUID: cdf017c4-7c30-4274-9567-f5e55a6ba857.
+2024-12-05 09:35:52,946 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz.
+2024-12-05 09:35:52,946 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz is an FCIDUMP file.
+2024-12-05 09:35:52,955 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:52,955 - INFO - instance_data_object_uuid cdf017c4-7c30-4274-9567-f5e55a6ba857 is already in the feature database.  Skipping it!
+2024-12-05 09:35:52,955 - INFO - task UUID: fc25a232-d249-4e1c-a9ec-360cab33f779...
+2024-12-05 09:35:52,955 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:52,956 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:52,956 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:52,957 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:52,957 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:52,957 - INFO - number of supporting files: 1
+2024-12-05 09:35:52,957 - INFO - supporting data file UUID: d9341cde-90e8-4d1e-beb2-4e40246d31ce.
+2024-12-05 09:35:52,957 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz.
+2024-12-05 09:35:52,957 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz is an FCIDUMP file.
+2024-12-05 09:35:52,967 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:52,968 - INFO - instance_data_object_uuid d9341cde-90e8-4d1e-beb2-4e40246d31ce is already in the feature database.  Skipping it!
+2024-12-05 09:35:52,968 - INFO - task UUID: b99ec02f-b46a-43fe-8a87-1b3286e072d8...
+2024-12-05 09:35:52,968 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:52,968 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:52,968 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:52,969 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:52,970 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:52,970 - INFO - number of supporting files: 1
+2024-12-05 09:35:52,970 - INFO - supporting data file UUID: 5439a548-153b-4990-be12-f0e33c30fe63.
+2024-12-05 09:35:52,970 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_cc-pvdz-dk_ne_12.5439a548-153b-4990-be12-f0e33c30fe63.gz.
+2024-12-05 09:35:52,970 - INFO - assuming FCIDUMP_d_2.0_b_cc-pvdz-dk_ne_12.5439a548-153b-4990-be12-f0e33c30fe63.gz is an FCIDUMP file.
+2024-12-05 09:35:52,979 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:52,979 - INFO - instance_data_object_uuid 5439a548-153b-4990-be12-f0e33c30fe63 is already in the feature database.  Skipping it!
+2024-12-05 09:35:52,979 - INFO - task UUID: 8874bf11-f594-41df-b8a0-d2a7441904a1...
+2024-12-05 09:35:52,980 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:52,980 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:52,980 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:52,981 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:52,981 - INFO - number of orbitals:  76
+2024-12-05 09:35:52,981 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 09:35:52,981 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 09:35:52,981 - INFO - moving on ...
+2024-12-05 09:35:52,982 - INFO - task UUID: 202e6184-1e7d-4c02-a82a-f588b6abf809...
+2024-12-05 09:35:52,982 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:52,982 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:52,982 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:52,983 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:52,983 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:52,983 - INFO - number of supporting files: 1
+2024-12-05 09:35:52,983 - INFO - supporting data file UUID: 67acc90d-1a9e-49a7-98a1-8ca643dca272.
+2024-12-05 09:35:52,983 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz.
+2024-12-05 09:35:52,983 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz is an FCIDUMP file.
+2024-12-05 09:35:52,993 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:52,993 - INFO - instance_data_object_uuid 67acc90d-1a9e-49a7-98a1-8ca643dca272 is already in the feature database.  Skipping it!
+2024-12-05 09:35:52,993 - INFO - task UUID: 7c8f0a36-cda5-4b33-bb46-4e58a15b37a1...
+2024-12-05 09:35:52,993 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:52,993 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:52,993 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:52,994 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:52,995 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:52,995 - INFO - number of supporting files: 1
+2024-12-05 09:35:52,995 - INFO - supporting data file UUID: 01d526fb-276e-4369-85d4-66a553a1d02e.
+2024-12-05 09:35:52,995 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz.
+2024-12-05 09:35:52,995 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz is an FCIDUMP file.
+2024-12-05 09:35:53,005 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,005 - INFO - instance_data_object_uuid 01d526fb-276e-4369-85d4-66a553a1d02e is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,006 - INFO - task UUID: cbab5937-5e2f-4f3f-819e-ede8b66d7238...
+2024-12-05 09:35:53,006 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,006 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,006 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,007 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,007 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,007 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,008 - INFO - supporting data file UUID: b0eb2de4-1286-4cfb-8724-e5e4bfc7a4f4.
+2024-12-05 09:35:53,008 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_cc-pvdz-dk_ne_12.b0eb2de4-1286-4cfb-8724-e5e4bfc7a4f4.gz.
+2024-12-05 09:35:53,008 - INFO - assuming FCIDUMP_d_3.0_b_cc-pvdz-dk_ne_12.b0eb2de4-1286-4cfb-8724-e5e4bfc7a4f4.gz is an FCIDUMP file.
+2024-12-05 09:35:53,017 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,018 - INFO - instance_data_object_uuid b0eb2de4-1286-4cfb-8724-e5e4bfc7a4f4 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,018 - INFO - task UUID: c28e09e1-5983-42f7-9ecb-b271438ebcc8...
+2024-12-05 09:35:53,018 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,018 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,018 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,019 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,020 - INFO - number of orbitals:  76
+2024-12-05 09:35:53,020 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 09:35:53,020 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 09:35:53,020 - INFO - moving on ...
+2024-12-05 09:35:53,020 - INFO - parsing ../problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json
+2024-12-05 09:35:53,020 - INFO - problem_instance UUID: e2212cdf-adef-454a-b218-05041d723c55
+2024-12-05 09:35:53,020 - INFO - problem_instance short name: MnO_0
+2024-12-05 09:35:53,020 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-05 09:35:53,020 - INFO - task UUID: f0ee8150-86e2-4f9e-ae35-95af38f3c69e...
+2024-12-05 09:35:53,021 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,022 - INFO - number of orbitals:  76
+2024-12-05 09:35:53,022 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 09:35:53,022 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 09:35:53,022 - INFO - moving on ...
+2024-12-05 09:35:53,022 - INFO - parsing ../problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json
+2024-12-05 09:35:53,022 - INFO - problem_instance UUID: 7ca1486c-06a5-47c1-b8ab-eab491ffc68b
+2024-12-05 09:35:53,022 - INFO - problem_instance short name: c_h2_singlet_0
+2024-12-05 09:35:53,022 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-05 09:35:53,022 - INFO - task UUID: 5f0ac7ac-1dcc-46a6-bfa0-6e76c73a0bdd...
+2024-12-05 09:35:53,023 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,023 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,023 - INFO - number of supporting files: 2
+2024-12-05 09:35:53,023 - INFO - supporting data file UUID: 290cfb48-dbdd-4915-bbaf-b0bc69fa070c.
+2024-12-05 09:35:53,023 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz.
+2024-12-05 09:35:53,023 - INFO - assuming fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz is an FCIDUMP file.
+2024-12-05 09:35:53,033 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,034 - INFO - instance_data_object_uuid 290cfb48-dbdd-4915-bbaf-b0bc69fa070c is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,034 - INFO - supporting data file UUID: c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.
+2024-12-05 09:35:53,034 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk.
+2024-12-05 09:35:53,034 - INFO - assuming c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:53,034 - INFO - task UUID: 6a16e45d-545d-4827-9617-3c83fb323a97...
+2024-12-05 09:35:53,035 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,035 - INFO - number of orbitals:  115
+2024-12-05 09:35:53,035 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 09:35:53,035 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 09:35:53,035 - INFO - moving on ...
+2024-12-05 09:35:53,035 - INFO - task UUID: 8fa0ddcf-9b98-4144-8250-522f38c28b02...
+2024-12-05 09:35:53,036 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,036 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,037 - INFO - number of supporting files: 2
+2024-12-05 09:35:53,037 - INFO - supporting data file UUID: 59fca8b4-25f4-44f7-b961-34d6a4037051.
+2024-12-05 09:35:53,037 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVTZ.59fca8b4-25f4-44f7-b961-34d6a4037051.gz.
+2024-12-05 09:35:53,037 - INFO - assuming fcidump.c_h2_singlet_cc-pVTZ.59fca8b4-25f4-44f7-b961-34d6a4037051.gz is an FCIDUMP file.
+2024-12-05 09:35:53,046 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,046 - INFO - instance_data_object_uuid 59fca8b4-25f4-44f7-b961-34d6a4037051 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,046 - INFO - supporting data file UUID: 3accd35c-ae52-4f9b-9a98-a9069b1768d3.
+2024-12-05 09:35:53,046 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVTZ.3accd35c-ae52-4f9b-9a98-a9069b1768d3.chk.
+2024-12-05 09:35:53,046 - INFO - assuming c_h2_singlet_cc-pVTZ.3accd35c-ae52-4f9b-9a98-a9069b1768d3.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:53,046 - INFO - parsing ../problem_instances/problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json
+2024-12-05 09:35:53,047 - INFO - problem_instance UUID: bc202949-d76c-4962-b937-5c12b298b8b4
+2024-12-05 09:35:53,047 - INFO - problem_instance short name: Mn_0
+2024-12-05 09:35:53,047 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-05 09:35:53,047 - INFO - task UUID: 289f5dfe-e6d5-48a3-a6ae-25088321d3c6...
+2024-12-05 09:35:53,048 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,048 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,048 - INFO - number of supporting files: 2
+2024-12-05 09:35:53,048 - INFO - supporting data file UUID: a83413fb-96e3-466e-910b-6d4bab7cdf1d.
+2024-12-05 09:35:53,048 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn0_vdz.a83413fb-96e3-466e-910b-6d4bab7cdf1d.gz.
+2024-12-05 09:35:53,048 - INFO - assuming fcidump.Mn0_vdz.a83413fb-96e3-466e-910b-6d4bab7cdf1d.gz is an FCIDUMP file.
+2024-12-05 09:35:53,058 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,058 - INFO - instance_data_object_uuid a83413fb-96e3-466e-910b-6d4bab7cdf1d is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,058 - INFO - supporting data file UUID: da9344cd-a191-40aa-a0bd-726e7200facf.
+2024-12-05 09:35:53,058 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Mn0_vdz.da9344cd-a191-40aa-a0bd-726e7200facf.chk.
+2024-12-05 09:35:53,058 - INFO - assuming Mn0_vdz.da9344cd-a191-40aa-a0bd-726e7200facf.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:53,058 - INFO - task UUID: 24f12fad-130e-44fc-8b07-bc26c5a3d878...
+2024-12-05 09:35:53,059 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,059 - INFO - number of orbitals:  88
+2024-12-05 09:35:53,059 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 09:35:53,059 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 09:35:53,059 - INFO - moving on ...
+2024-12-05 09:35:53,059 - INFO - parsing ../problem_instances/problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json
+2024-12-05 09:35:53,060 - INFO - problem_instance UUID: 67f72316-2262-44fb-8c0a-e159e1cd0cf0
+2024-12-05 09:35:53,060 - INFO - problem_instance short name: Sc_0
+2024-12-05 09:35:53,060 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-05 09:35:53,060 - INFO - task UUID: fb87d637-aaab-4e8f-8898-4ecca8bd0fe0...
+2024-12-05 09:35:53,061 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,061 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,061 - INFO - number of supporting files: 2
+2024-12-05 09:35:53,061 - INFO - supporting data file UUID: 9da0b1fb-c6a5-4da5-b390-3920e3c26154.
+2024-12-05 09:35:53,061 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc0_vdz.9da0b1fb-c6a5-4da5-b390-3920e3c26154.gz.
+2024-12-05 09:35:53,061 - INFO - assuming fcidump.Sc0_vdz.9da0b1fb-c6a5-4da5-b390-3920e3c26154.gz is an FCIDUMP file.
+2024-12-05 09:35:53,071 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,071 - INFO - instance_data_object_uuid 9da0b1fb-c6a5-4da5-b390-3920e3c26154 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,071 - INFO - supporting data file UUID: 11066a5f-4cab-41ed-9bcf-bc34a77d52c6.
+2024-12-05 09:35:53,071 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Sc0_vdz.11066a5f-4cab-41ed-9bcf-bc34a77d52c6.chk.
+2024-12-05 09:35:53,071 - INFO - assuming Sc0_vdz.11066a5f-4cab-41ed-9bcf-bc34a77d52c6.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:53,071 - INFO - task UUID: 96c6a0d7-8a1e-4189-a934-833b80ade346...
+2024-12-05 09:35:53,072 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,073 - INFO - number of orbitals:  135
+2024-12-05 09:35:53,073 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 09:35:53,073 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 09:35:53,073 - INFO - moving on ...
+2024-12-05 09:35:53,073 - INFO - task UUID: dc1da839-0ccc-434c-bf9c-a3874ffc3b1c...
+2024-12-05 09:35:53,074 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,074 - INFO - number of orbitals:  88
+2024-12-05 09:35:53,074 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 09:35:53,074 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 09:35:53,074 - INFO - moving on ...
+2024-12-05 09:35:53,074 - INFO - parsing ../problem_instances/problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json
+2024-12-05 09:35:53,074 - INFO - problem_instance UUID: 11c8be98-d9c9-40ea-8d88-ea8c555028f6
+2024-12-05 09:35:53,074 - INFO - problem_instance short name: Mn_1
+2024-12-05 09:35:53,074 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-05 09:35:53,074 - INFO - task UUID: 9d82f7d4-165d-4499-8add-361a770d1d44...
+2024-12-05 09:35:53,075 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,075 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,075 - INFO - number of supporting files: 2
+2024-12-05 09:35:53,076 - INFO - supporting data file UUID: 51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.
+2024-12-05 09:35:53,076 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn1_vdz.51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.gz.
+2024-12-05 09:35:53,076 - INFO - assuming fcidump.Mn1_vdz.51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.gz is an FCIDUMP file.
+2024-12-05 09:35:53,086 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,086 - INFO - instance_data_object_uuid 51fac1c9-e29a-4033-b3d3-9cc37f64b4d4 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,086 - INFO - supporting data file UUID: d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.
+2024-12-05 09:35:53,086 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Mn1_vdz.d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.chk.
+2024-12-05 09:35:53,086 - INFO - assuming Mn1_vdz.d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:53,086 - INFO - task UUID: 29eecba9-3d4d-4672-8b19-475f53b2f1be...
+2024-12-05 09:35:53,087 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,088 - INFO - number of orbitals:  88
+2024-12-05 09:35:53,088 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 09:35:53,088 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 09:35:53,088 - INFO - moving on ...
+2024-12-05 09:35:53,088 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
+2024-12-05 09:35:53,088 - INFO - problem_instance UUID: 7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13
+2024-12-05 09:35:53,088 - INFO - problem_instance short name: planted_solution_0005
+2024-12-05 09:35:53,088 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-05 09:35:53,088 - INFO - task UUID: a41a284c-7baa-438e-9323-532091c7a78f...
+2024-12-05 09:35:53,089 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,089 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,089 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,089 - INFO - supporting data file UUID: 0ddeaaab-a6ef-436b-8189-290afa6408ea.
+2024-12-05 09:35:53,089 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz.
+2024-12-05 09:35:53,089 - INFO - assuming fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz is an FCIDUMP file.
+2024-12-05 09:35:53,101 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,101 - INFO - instance_data_object_uuid 0ddeaaab-a6ef-436b-8189-290afa6408ea is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,101 - INFO - parsing ../problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json
+2024-12-05 09:35:53,101 - INFO - problem_instance UUID: b1c5ac4e-9b94-4e89-9557-da2026933172
+2024-12-05 09:35:53,101 - INFO - problem_instance short name: c2_h6_0
+2024-12-05 09:35:53,101 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-05 09:35:53,101 - INFO - task UUID: 15a25e30-cba9-4f63-80a6-ef95a8c79d41...
+2024-12-05 09:35:53,103 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,103 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,103 - INFO - number of supporting files: 2
+2024-12-05 09:35:53,103 - INFO - supporting data file UUID: da21513f-c490-45e2-8ce9-1c7a511ca925.
+2024-12-05 09:35:53,103 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h6_cc-pVDZ.da21513f-c490-45e2-8ce9-1c7a511ca925.gz.
+2024-12-05 09:35:53,103 - INFO - assuming fcidump.c2_h6_cc-pVDZ.da21513f-c490-45e2-8ce9-1c7a511ca925.gz is an FCIDUMP file.
+2024-12-05 09:35:53,114 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,114 - INFO - instance_data_object_uuid da21513f-c490-45e2-8ce9-1c7a511ca925 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,114 - INFO - supporting data file UUID: 3f2b2cd3-e675-403f-bea0-92e5f2a909aa.
+2024-12-05 09:35:53,114 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h6_cc-pVDZ.3f2b2cd3-e675-403f-bea0-92e5f2a909aa.chk.
+2024-12-05 09:35:53,114 - INFO - assuming c2_h6_cc-pVDZ.3f2b2cd3-e675-403f-bea0-92e5f2a909aa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:53,115 - INFO - parsing ../problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json
+2024-12-05 09:35:53,115 - INFO - problem_instance UUID: 3987b2dd-25bc-44e2-b516-dbc3f670a9c3
+2024-12-05 09:35:53,115 - INFO - problem_instance short name: c_o2_0
+2024-12-05 09:35:53,115 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-05 09:35:53,115 - INFO - task UUID: 615c9d78-2b84-4c7b-ab6b-ba05b188f50a...
+2024-12-05 09:35:53,116 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,116 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,116 - INFO - number of supporting files: 2
+2024-12-05 09:35:53,116 - INFO - supporting data file UUID: b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.
+2024-12-05 09:35:53,116 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz.
+2024-12-05 09:35:53,116 - INFO - assuming fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz is an FCIDUMP file.
+2024-12-05 09:35:53,126 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,127 - INFO - instance_data_object_uuid b45cfaee-dd16-4f80-963d-ab0f9cc4dab5 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,127 - INFO - supporting data file UUID: 6220544f-c707-41a9-ad9a-40ff8ecd9806.
+2024-12-05 09:35:53,127 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o2_cc-pVDZ.6220544f-c707-41a9-ad9a-40ff8ecd9806.chk.
+2024-12-05 09:35:53,127 - INFO - assuming c_o2_cc-pVDZ.6220544f-c707-41a9-ad9a-40ff8ecd9806.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:53,127 - INFO - task UUID: a091c1a1-bde2-4a83-bf58-5010f7a8e1d4...
+2024-12-05 09:35:53,128 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,128 - INFO - number of orbitals:  90
+2024-12-05 09:35:53,128 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 09:35:53,128 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 09:35:53,129 - INFO - moving on ...
+2024-12-05 09:35:53,129 - INFO - parsing ../problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json
+2024-12-05 09:35:53,129 - INFO - problem_instance UUID: 3f141f05-532b-478d-b38a-2ae07baadc88
+2024-12-05 09:35:53,129 - INFO - problem_instance short name: na_cl_0
+2024-12-05 09:35:53,129 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-05 09:35:53,129 - INFO - task UUID: da831b60-89ce-4c01-96f9-c9f8a4512aab...
+2024-12-05 09:35:53,130 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,130 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,130 - INFO - number of supporting files: 2
+2024-12-05 09:35:53,130 - INFO - supporting data file UUID: cd31956d-bef5-4112-9959-510170644e72.
+2024-12-05 09:35:53,130 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz.
+2024-12-05 09:35:53,130 - INFO - assuming fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz is an FCIDUMP file.
+2024-12-05 09:35:53,140 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,141 - INFO - instance_data_object_uuid cd31956d-bef5-4112-9959-510170644e72 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,141 - INFO - supporting data file UUID: 54f78447-2f62-48c7-a584-037808c4e08c.
+2024-12-05 09:35:53,141 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk.
+2024-12-05 09:35:53,141 - INFO - assuming na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:53,141 - INFO - task UUID: a2f9649f-0f47-4a5d-a6a7-b0bebc848797...
+2024-12-05 09:35:53,142 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,142 - INFO - number of orbitals:  118
+2024-12-05 09:35:53,142 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 09:35:53,142 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 09:35:53,142 - INFO - moving on ...
+2024-12-05 09:35:53,142 - INFO - task UUID: 01ec60f7-d38a-4c33-a498-659a388e10ee...
+2024-12-05 09:35:53,143 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,144 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,144 - INFO - number of supporting files: 2
+2024-12-05 09:35:53,144 - INFO - supporting data file UUID: 444f3f27-904b-463f-b2f2-c92686c9637d.
+2024-12-05 09:35:53,144 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na_cl_cc-pVTZ.444f3f27-904b-463f-b2f2-c92686c9637d.gz.
+2024-12-05 09:35:53,144 - INFO - assuming fcidump.na_cl_cc-pVTZ.444f3f27-904b-463f-b2f2-c92686c9637d.gz is an FCIDUMP file.
+2024-12-05 09:35:53,153 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,154 - INFO - instance_data_object_uuid 444f3f27-904b-463f-b2f2-c92686c9637d is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,154 - INFO - supporting data file UUID: 0a9b8f1f-bdb0-4fd4-b9c5-724d4783d7af.
+2024-12-05 09:35:53,154 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na_cl_cc-pVTZ.0a9b8f1f-bdb0-4fd4-b9c5-724d4783d7af.chk.
+2024-12-05 09:35:53,154 - INFO - assuming na_cl_cc-pVTZ.0a9b8f1f-bdb0-4fd4-b9c5-724d4783d7af.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:53,154 - INFO - parsing ../problem_instances/problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json
+2024-12-05 09:35:53,154 - INFO - problem_instance UUID: 55d0ed82-0560-4448-8459-c2ba00654d9d
+2024-12-05 09:35:53,154 - INFO - problem_instance short name: FeO_0
+2024-12-05 09:35:53,154 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-05 09:35:53,154 - INFO - task UUID: b8344eb5-f574-4198-b917-8312240ba288...
+2024-12-05 09:35:53,155 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,156 - INFO - number of orbitals:  76
+2024-12-05 09:35:53,156 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 09:35:53,156 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 09:35:53,156 - INFO - moving on ...
+2024-12-05 09:35:53,156 - INFO - parsing ../problem_instances/problem_instance.ru_macho.b78a10f2-ce8a-43c0-69ec-4cf666d8e85c.json
+2024-12-05 09:35:53,156 - INFO - problem_instance UUID: b78a10f2-ce8a-43c0-69ec-4cf666d8e85c
+2024-12-05 09:35:53,156 - INFO - problem_instance short name: ru_macho
+2024-12-05 09:35:53,156 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-05 09:35:53,156 - INFO - task UUID: 4357d5bb-ed2b-466a-947b-e868afb81d3d...
+2024-12-05 09:35:53,156 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,156 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,156 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,157 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,158 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,158 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,158 - INFO - supporting data file UUID: 1dc29784-ab7f-45a1-9821-31fea4363d74.
+2024-12-05 09:35:53,158 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz.
+2024-12-05 09:35:53,158 - INFO - assuming fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz is an FCIDUMP file.
+2024-12-05 09:35:53,168 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,168 - INFO - instance_data_object_uuid 1dc29784-ab7f-45a1-9821-31fea4363d74 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,168 - INFO - task UUID: b164af91-a758-445c-8e78-610ffd2ad795...
+2024-12-05 09:35:53,168 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,168 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,168 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,170 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,170 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,170 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,170 - INFO - supporting data file UUID: 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.
+2024-12-05 09:35:53,170 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz.
+2024-12-05 09:35:53,170 - INFO - assuming fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz is an FCIDUMP file.
+2024-12-05 09:35:53,180 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,181 - INFO - instance_data_object_uuid 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,181 - INFO - task UUID: 28bd4997-c04c-4914-9984-0101713041fe...
+2024-12-05 09:35:53,181 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,181 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,181 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,182 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,183 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,183 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,183 - INFO - supporting data file UUID: 587f69a8-4295-4d6d-811e-0eacfbc5f6dd.
+2024-12-05 09:35:53,183 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz.
+2024-12-05 09:35:53,183 - INFO - assuming fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz is an FCIDUMP file.
+2024-12-05 09:35:53,193 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,193 - INFO - instance_data_object_uuid 587f69a8-4295-4d6d-811e-0eacfbc5f6dd is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,194 - INFO - task UUID: dcf2b441-b297-4a89-ae18-5778ec2d674d...
+2024-12-05 09:35:53,194 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,194 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,194 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,195 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,195 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,195 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,196 - INFO - supporting data file UUID: 46aea10c-d57f-4133-9837-3c57d474d9a2.
+2024-12-05 09:35:53,196 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz.
+2024-12-05 09:35:53,196 - INFO - assuming fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz is an FCIDUMP file.
+2024-12-05 09:35:53,206 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,206 - INFO - instance_data_object_uuid 46aea10c-d57f-4133-9837-3c57d474d9a2 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,206 - INFO - task UUID: 6346b7fe-a4a5-4b10-a79b-706d4339923e...
+2024-12-05 09:35:53,206 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,206 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,206 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,207 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,208 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,208 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,208 - INFO - supporting data file UUID: 496aaf89-2cdf-43cf-8b25-246e915cc8b5.
+2024-12-05 09:35:53,208 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz.
+2024-12-05 09:35:53,208 - INFO - assuming fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz is an FCIDUMP file.
+2024-12-05 09:35:53,219 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,219 - INFO - instance_data_object_uuid 496aaf89-2cdf-43cf-8b25-246e915cc8b5 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,219 - INFO - task UUID: 68db6781-dd54-43c4-b667-7b754c4d5cdb...
+2024-12-05 09:35:53,219 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,219 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,219 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,220 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,221 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,221 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,221 - INFO - supporting data file UUID: 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.
+2024-12-05 09:35:53,221 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz.
+2024-12-05 09:35:53,221 - INFO - assuming fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz is an FCIDUMP file.
+2024-12-05 09:35:53,231 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,232 - INFO - instance_data_object_uuid 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,232 - INFO - task UUID: d3ecd428-ee03-4d8b-aa14-af4d935781ed...
+2024-12-05 09:35:53,232 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,232 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,232 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,233 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,234 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,234 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,234 - INFO - supporting data file UUID: e5e63f77-dbaa-431c-a53f-93c0f4c0758d.
+2024-12-05 09:35:53,234 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.4_ts_ru_macho_co2_noncan_0.2_new.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.gz.
+2024-12-05 09:35:53,234 - INFO - assuming fcidump.4_ts_ru_macho_co2_noncan_0.2_new.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.gz is an FCIDUMP file.
+2024-12-05 09:35:53,245 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,245 - INFO - instance_data_object_uuid e5e63f77-dbaa-431c-a53f-93c0f4c0758d is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,245 - INFO - task UUID: 89253c8f-0f01-4046-a138-1bada22f0a6a...
+2024-12-05 09:35:53,245 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,245 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,245 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,246 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,247 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,247 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,247 - INFO - supporting data file UUID: d7bea809-6e34-49f8-8daf-8d728dd18268.
+2024-12-05 09:35:53,247 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz.
+2024-12-05 09:35:53,247 - INFO - assuming fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz is an FCIDUMP file.
+2024-12-05 09:35:53,257 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,257 - INFO - instance_data_object_uuid d7bea809-6e34-49f8-8daf-8d728dd18268 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,257 - INFO - task UUID: 842d2152-2f91-4dce-b088-7ed26afb2381...
+2024-12-05 09:35:53,257 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,257 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,257 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,259 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,259 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,259 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,259 - INFO - supporting data file UUID: 73ae455f-a729-4fac-a626-5654b03c1ef5.
+2024-12-05 09:35:53,259 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.6_ts_ru_macho_melact_noncan_0.2_new.73ae455f-a729-4fac-a626-5654b03c1ef5.gz.
+2024-12-05 09:35:53,259 - INFO - assuming fcidump.6_ts_ru_macho_melact_noncan_0.2_new.73ae455f-a729-4fac-a626-5654b03c1ef5.gz is an FCIDUMP file.
+2024-12-05 09:35:53,269 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,270 - INFO - instance_data_object_uuid 73ae455f-a729-4fac-a626-5654b03c1ef5 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,270 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
+2024-12-05 09:35:53,270 - INFO - problem_instance UUID: 8db449b1-265b-4a66-b965-a2b4833a88d1
+2024-12-05 09:35:53,270 - INFO - problem_instance short name: planted_solution_0009
+2024-12-05 09:35:53,270 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-05 09:35:53,270 - INFO - task UUID: 8f373cb0-952d-48c6-a871-8a10e52e7c19...
+2024-12-05 09:35:53,271 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,271 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,271 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,272 - INFO - supporting data file UUID: bbbbba1c-868c-45a5-b16c-0c17536e83d8.
+2024-12-05 09:35:53,272 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0009.bbbbba1c-868c-45a5-b16c-0c17536e83d8.gz.
+2024-12-05 09:35:53,272 - INFO - assuming fcidump.planted_solution_0009.bbbbba1c-868c-45a5-b16c-0c17536e83d8.gz is an FCIDUMP file.
+2024-12-05 09:35:53,281 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,282 - INFO - instance_data_object_uuid bbbbba1c-868c-45a5-b16c-0c17536e83d8 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,282 - INFO - parsing ../problem_instances/problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json
+2024-12-05 09:35:53,282 - INFO - problem_instance UUID: 13c7144d-047e-4431-8d02-0b1d14c0526b
+2024-12-05 09:35:53,282 - INFO - problem_instance short name: si_h4_0
+2024-12-05 09:35:53,282 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-05 09:35:53,282 - INFO - task UUID: 2eaee11d-c1a0-4d2b-b29b-a38e658572f2...
+2024-12-05 09:35:53,283 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,283 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,284 - INFO - number of supporting files: 2
+2024-12-05 09:35:53,284 - INFO - supporting data file UUID: c37edb04-5163-4d5c-a54e-df5887f0d82e.
+2024-12-05 09:35:53,284 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz.
+2024-12-05 09:35:53,284 - INFO - assuming fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz is an FCIDUMP file.
+2024-12-05 09:35:53,293 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,294 - INFO - instance_data_object_uuid c37edb04-5163-4d5c-a54e-df5887f0d82e is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,294 - INFO - supporting data file UUID: de9aba1e-5c4d-4372-8895-d1495c7af8fa.
+2024-12-05 09:35:53,294 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk.
+2024-12-05 09:35:53,294 - INFO - assuming si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:53,294 - INFO - task UUID: 6ca72d49-425b-43f3-96e7-4067bacd0596...
+2024-12-05 09:35:53,295 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,295 - INFO - number of orbitals:  90
+2024-12-05 09:35:53,295 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 09:35:53,295 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 09:35:53,295 - INFO - moving on ...
+2024-12-05 09:35:53,295 - INFO - parsing ../problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json
+2024-12-05 09:35:53,295 - INFO - problem_instance UUID: 379781b8-5732-492e-9fca-6fad3fc3692a
+2024-12-05 09:35:53,295 - INFO - problem_instance short name: c_h3_cl_0
+2024-12-05 09:35:53,295 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-05 09:35:53,295 - INFO - task UUID: 0667179a-19eb-44b9-a544-dae8793fdc3f...
+2024-12-05 09:35:53,296 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,297 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,297 - INFO - number of supporting files: 2
+2024-12-05 09:35:53,297 - INFO - supporting data file UUID: 80298b55-8915-462f-8f20-e4332c94ed41.
+2024-12-05 09:35:53,297 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h3_cl_cc-pVDZ.80298b55-8915-462f-8f20-e4332c94ed41.gz.
+2024-12-05 09:35:53,297 - INFO - assuming fcidump.c_h3_cl_cc-pVDZ.80298b55-8915-462f-8f20-e4332c94ed41.gz is an FCIDUMP file.
+2024-12-05 09:35:53,307 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,307 - INFO - instance_data_object_uuid 80298b55-8915-462f-8f20-e4332c94ed41 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,307 - INFO - supporting data file UUID: a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.
+2024-12-05 09:35:53,307 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h3_cl_cc-pVDZ.a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.chk.
+2024-12-05 09:35:53,307 - INFO - assuming c_h3_cl_cc-pVDZ.a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:53,307 - INFO - task UUID: ae315bef-f3c6-4c84-93c5-0d8ab510ece3...
+2024-12-05 09:35:53,308 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,309 - INFO - number of orbitals:  106
+2024-12-05 09:35:53,309 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 09:35:53,309 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 09:35:53,309 - INFO - moving on ...
+2024-12-05 09:35:53,309 - INFO - parsing ../problem_instances/problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
+2024-12-05 09:35:53,309 - INFO - problem_instance UUID: 8a3787cc-d3d0-42a8-d9a9-7de2aed45208
+2024-12-05 09:35:53,309 - INFO - problem_instance short name: mo_n2_pincer
+2024-12-05 09:35:53,309 - INFO - contains 16 associated tasks (Hamiltonians).
+2024-12-05 09:35:53,309 - INFO - task UUID: aaae8d93-cb88-41ee-8f11-c70cc9b0d7fb...
+2024-12-05 09:35:53,309 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,310 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,310 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,311 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,311 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,311 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,311 - INFO - supporting data file UUID: 4476d0ff-9618-4774-9619-e3f223249cea.
+2024-12-05 09:35:53,311 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.16_ts_1over4a_noncan_0.2_new.4476d0ff-9618-4774-9619-e3f223249cea.gz.
+2024-12-05 09:35:53,311 - INFO - assuming fcidump.16_ts_1over4a_noncan_0.2_new.4476d0ff-9618-4774-9619-e3f223249cea.gz is an FCIDUMP file.
+2024-12-05 09:35:53,322 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,322 - INFO - instance_data_object_uuid 4476d0ff-9618-4774-9619-e3f223249cea is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,322 - INFO - task UUID: 5547bb48-fac6-4426-91ad-c4853ce421aa...
+2024-12-05 09:35:53,322 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,322 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,322 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,323 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,324 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,324 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,324 - INFO - supporting data file UUID: d74d0c01-8507-445b-bec1-f02bafbbfaab.
+2024-12-05 09:35:53,324 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.17_ts_1over4a_noncan_0.2_new.d74d0c01-8507-445b-bec1-f02bafbbfaab.gz.
+2024-12-05 09:35:53,324 - INFO - assuming fcidump.17_ts_1over4a_noncan_0.2_new.d74d0c01-8507-445b-bec1-f02bafbbfaab.gz is an FCIDUMP file.
+2024-12-05 09:35:53,335 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,335 - INFO - instance_data_object_uuid d74d0c01-8507-445b-bec1-f02bafbbfaab is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,335 - INFO - task UUID: db75bf65-181b-40c2-b978-26453437c2b0...
+2024-12-05 09:35:53,335 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,335 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,335 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,336 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,337 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,337 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,337 - INFO - supporting data file UUID: f6516937-6182-4dae-a39c-f94c0d72bf70.
+2024-12-05 09:35:53,337 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.18_I_noncan_0.2_new.f6516937-6182-4dae-a39c-f94c0d72bf70.gz.
+2024-12-05 09:35:53,337 - INFO - assuming fcidump.18_I_noncan_0.2_new.f6516937-6182-4dae-a39c-f94c0d72bf70.gz is an FCIDUMP file.
+2024-12-05 09:35:53,347 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,348 - INFO - instance_data_object_uuid f6516937-6182-4dae-a39c-f94c0d72bf70 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,348 - INFO - task UUID: ab482d50-9a85-48d9-aa17-83dcbb38614b...
+2024-12-05 09:35:53,348 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,348 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,348 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,349 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,350 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,350 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,350 - INFO - supporting data file UUID: 53abfc75-37a3-440c-a023-6e4cbffecd6a.
+2024-12-05 09:35:53,350 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.19_I_noncan_0.2_new.53abfc75-37a3-440c-a023-6e4cbffecd6a.gz.
+2024-12-05 09:35:53,350 - INFO - assuming fcidump.19_I_noncan_0.2_new.53abfc75-37a3-440c-a023-6e4cbffecd6a.gz is an FCIDUMP file.
+2024-12-05 09:35:53,359 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,360 - INFO - instance_data_object_uuid 53abfc75-37a3-440c-a023-6e4cbffecd6a is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,360 - INFO - task UUID: b628f4be-582f-4f23-96eb-c8b9e0005e4a...
+2024-12-05 09:35:53,360 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,360 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,360 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,361 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,362 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,362 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,362 - INFO - supporting data file UUID: 3527a125-6e74-4df9-a9ac-ebba7d8b84ff.
+2024-12-05 09:35:53,362 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz.
+2024-12-05 09:35:53,362 - INFO - assuming fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz is an FCIDUMP file.
+2024-12-05 09:35:53,372 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,372 - INFO - instance_data_object_uuid 3527a125-6e74-4df9-a9ac-ebba7d8b84ff is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,372 - INFO - task UUID: c436c481-00d1-49ec-8d0e-0a5e83a8df19...
+2024-12-05 09:35:53,372 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,373 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,373 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,374 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,375 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,375 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,375 - INFO - supporting data file UUID: 7fc6d81a-8e1c-436f-ade2-93aed1dfee42.
+2024-12-05 09:35:53,375 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz.
+2024-12-05 09:35:53,375 - INFO - assuming fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz is an FCIDUMP file.
+2024-12-05 09:35:53,385 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,385 - INFO - instance_data_object_uuid 7fc6d81a-8e1c-436f-ade2-93aed1dfee42 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,385 - INFO - task UUID: 349e9cbe-d675-411f-b6b8-be846c27902c...
+2024-12-05 09:35:53,385 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,386 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,386 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,387 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,387 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,387 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,387 - INFO - supporting data file UUID: 2e1dab84-5b1a-4521-8d36-78117ab88bbd.
+2024-12-05 09:35:53,388 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.22_pc-_noncan_0.2_new.2e1dab84-5b1a-4521-8d36-78117ab88bbd.gz.
+2024-12-05 09:35:53,388 - INFO - assuming fcidump.22_pc-_noncan_0.2_new.2e1dab84-5b1a-4521-8d36-78117ab88bbd.gz is an FCIDUMP file.
+2024-12-05 09:35:53,398 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,398 - INFO - instance_data_object_uuid 2e1dab84-5b1a-4521-8d36-78117ab88bbd is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,398 - INFO - task UUID: 3eccbccf-e84a-44b9-b775-cef772cd84f0...
+2024-12-05 09:35:53,399 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,399 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,399 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,400 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,401 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,401 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,401 - INFO - supporting data file UUID: 21b0efe8-adc7-44c2-ac49-671cc4b4a1ee.
+2024-12-05 09:35:53,401 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.23_pc-_noncan_0.2_new.21b0efe8-adc7-44c2-ac49-671cc4b4a1ee.gz.
+2024-12-05 09:35:53,401 - INFO - assuming fcidump.23_pc-_noncan_0.2_new.21b0efe8-adc7-44c2-ac49-671cc4b4a1ee.gz is an FCIDUMP file.
+2024-12-05 09:35:53,411 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,411 - INFO - instance_data_object_uuid 21b0efe8-adc7-44c2-ac49-671cc4b4a1ee is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,411 - INFO - task UUID: 4c240146-6b8b-4fa5-88e4-41cbd39c8ac3...
+2024-12-05 09:35:53,411 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,411 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,411 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,412 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,413 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,413 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,413 - INFO - supporting data file UUID: b96f67e6-fafe-4ccd-ac6f-67afb52f3835.
+2024-12-05 09:35:53,413 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz.
+2024-12-05 09:35:53,413 - INFO - assuming fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz is an FCIDUMP file.
+2024-12-05 09:35:53,424 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,424 - INFO - instance_data_object_uuid b96f67e6-fafe-4ccd-ac6f-67afb52f3835 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,424 - INFO - task UUID: c582e543-075c-4fa1-b189-5e7455286d82...
+2024-12-05 09:35:53,424 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,424 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,424 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,425 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,426 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,426 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,426 - INFO - supporting data file UUID: 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.
+2024-12-05 09:35:53,426 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz.
+2024-12-05 09:35:53,426 - INFO - assuming fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz is an FCIDUMP file.
+2024-12-05 09:35:53,436 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,436 - INFO - instance_data_object_uuid 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,437 - INFO - task UUID: 3fa3940d-8a68-44ae-9223-7346404651e6...
+2024-12-05 09:35:53,437 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,437 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,437 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,438 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,438 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,439 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,439 - INFO - supporting data file UUID: bed1771c-394c-44e6-93e3-ca41732326d2.
+2024-12-05 09:35:53,439 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz.
+2024-12-05 09:35:53,439 - INFO - assuming fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz is an FCIDUMP file.
+2024-12-05 09:35:53,449 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,449 - INFO - instance_data_object_uuid bed1771c-394c-44e6-93e3-ca41732326d2 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,449 - INFO - task UUID: eadd62e9-ee3d-4193-94de-7735a529edce...
+2024-12-05 09:35:53,450 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,450 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,450 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,451 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,452 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,452 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,452 - INFO - supporting data file UUID: 98016425-092d-41a4-b397-9b4b237c582a.
+2024-12-05 09:35:53,452 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz.
+2024-12-05 09:35:53,452 - INFO - assuming fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz is an FCIDUMP file.
+2024-12-05 09:35:53,461 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,462 - INFO - instance_data_object_uuid 98016425-092d-41a4-b397-9b4b237c582a is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,462 - INFO - task UUID: b900c4a3-fe87-4df7-96b7-2767ccdc1d56...
+2024-12-05 09:35:53,462 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,462 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,462 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,463 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,464 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,464 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,464 - INFO - supporting data file UUID: e03635b0-a537-4a58-9f3e-c7114715e47d.
+2024-12-05 09:35:53,464 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz.
+2024-12-05 09:35:53,464 - INFO - assuming fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz is an FCIDUMP file.
+2024-12-05 09:35:53,473 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,474 - INFO - instance_data_object_uuid e03635b0-a537-4a58-9f3e-c7114715e47d is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,474 - INFO - task UUID: 7fc4c1d7-3469-40a3-9cd8-4354b6acf01d...
+2024-12-05 09:35:53,474 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,474 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,474 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,475 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,476 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,476 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,476 - INFO - supporting data file UUID: f7797f63-30ab-40e0-8ca6-042c9aa932b4.
+2024-12-05 09:35:53,476 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz.
+2024-12-05 09:35:53,476 - INFO - assuming fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz is an FCIDUMP file.
+2024-12-05 09:35:53,486 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,486 - INFO - instance_data_object_uuid f7797f63-30ab-40e0-8ca6-042c9aa932b4 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,486 - INFO - task UUID: 09b81c3d-aee1-4bc3-98ce-a72da477b108...
+2024-12-05 09:35:53,486 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,486 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,486 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,487 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,488 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,488 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,488 - INFO - supporting data file UUID: e701d53e-63fe-47f1-b727-39457c9207e6.
+2024-12-05 09:35:53,488 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz.
+2024-12-05 09:35:53,488 - INFO - assuming fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz is an FCIDUMP file.
+2024-12-05 09:35:53,498 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,498 - INFO - instance_data_object_uuid e701d53e-63fe-47f1-b727-39457c9207e6 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,499 - INFO - task UUID: 87d59f7c-e397-42dc-aa6e-00200d8697aa...
+2024-12-05 09:35:53,499 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,499 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,499 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,500 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,500 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,501 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,501 - INFO - supporting data file UUID: 21abd0b3-b2cb-4a8a-812e-a8706542f429.
+2024-12-05 09:35:53,501 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz.
+2024-12-05 09:35:53,501 - INFO - assuming fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz is an FCIDUMP file.
+2024-12-05 09:35:53,511 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,511 - INFO - instance_data_object_uuid 21abd0b3-b2cb-4a8a-812e-a8706542f429 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,511 - INFO - parsing ../problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json
+2024-12-05 09:35:53,511 - INFO - problem_instance UUID: 0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57
+2024-12-05 09:35:53,511 - INFO - problem_instance short name: p_h3_0
+2024-12-05 09:35:53,511 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-05 09:35:53,511 - INFO - task UUID: af399f2b-a4f8-4fec-aca2-7c126ed989a5...
+2024-12-05 09:35:53,512 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,513 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,513 - INFO - number of supporting files: 2
+2024-12-05 09:35:53,513 - INFO - supporting data file UUID: 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.
+2024-12-05 09:35:53,513 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz.
+2024-12-05 09:35:53,513 - INFO - assuming fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz is an FCIDUMP file.
+2024-12-05 09:35:53,523 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,523 - INFO - instance_data_object_uuid 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,523 - INFO - supporting data file UUID: e7dafb07-2975-4414-9924-2f8037778aee.
+2024-12-05 09:35:53,523 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk.
+2024-12-05 09:35:53,523 - INFO - assuming p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:53,523 - INFO - task UUID: 819ff18a-5aad-46df-83ef-bd209e44936b...
+2024-12-05 09:35:53,524 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,524 - INFO - number of orbitals:  76
+2024-12-05 09:35:53,525 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 09:35:53,525 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 09:35:53,525 - INFO - moving on ...
+2024-12-05 09:35:53,525 - INFO - parsing ../problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json
+2024-12-05 09:35:53,525 - INFO - problem_instance UUID: 674b572a-3d6d-4418-8cc2-4755d90367ee
+2024-12-05 09:35:53,525 - INFO - problem_instance short name: h3_c_s_h_0
+2024-12-05 09:35:53,525 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-05 09:35:53,525 - INFO - task UUID: ff159145-fd97-486b-bf16-fc766b362ea3...
+2024-12-05 09:35:53,526 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,526 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,526 - INFO - number of supporting files: 2
+2024-12-05 09:35:53,526 - INFO - supporting data file UUID: 65a71ea2-097e-472c-b96a-13ddf6a0962c.
+2024-12-05 09:35:53,526 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h3_c_s_h_cc-pVDZ.65a71ea2-097e-472c-b96a-13ddf6a0962c.gz.
+2024-12-05 09:35:53,526 - INFO - assuming fcidump.h3_c_s_h_cc-pVDZ.65a71ea2-097e-472c-b96a-13ddf6a0962c.gz is an FCIDUMP file.
+2024-12-05 09:35:53,536 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,536 - INFO - instance_data_object_uuid 65a71ea2-097e-472c-b96a-13ddf6a0962c is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,536 - INFO - supporting data file UUID: 2286fa4e-2324-4f1f-990e-6b397286e4d2.
+2024-12-05 09:35:53,536 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h3_c_s_h_cc-pVDZ.2286fa4e-2324-4f1f-990e-6b397286e4d2.chk.
+2024-12-05 09:35:53,536 - INFO - assuming h3_c_s_h_cc-pVDZ.2286fa4e-2324-4f1f-990e-6b397286e4d2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:53,536 - INFO - parsing ../problem_instances/problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json
+2024-12-05 09:35:53,536 - INFO - problem_instance UUID: 6d355019-13aa-41fc-a530-31d5f968ba22
+2024-12-05 09:35:53,536 - INFO - problem_instance short name: li_h_0
+2024-12-05 09:35:53,536 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-05 09:35:53,536 - INFO - task UUID: 92917287-d937-410c-bb70-c1f34224fab7...
+2024-12-05 09:35:53,538 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,538 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,538 - INFO - number of supporting files: 2
+2024-12-05 09:35:53,538 - INFO - supporting data file UUID: 9c6f0876-5690-4391-a98c-0347d111257e.
+2024-12-05 09:35:53,538 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz.
+2024-12-05 09:35:53,538 - INFO - assuming fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz is an FCIDUMP file.
+2024-12-05 09:35:53,548 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,548 - INFO - instance_data_object_uuid 9c6f0876-5690-4391-a98c-0347d111257e is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,548 - INFO - supporting data file UUID: 0be93350-ebd5-4fd0-bbbe-029a7cc7681b.
+2024-12-05 09:35:53,548 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk.
+2024-12-05 09:35:53,549 - INFO - assuming li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:53,549 - INFO - task UUID: 13b4bdcc-1cef-419a-92b1-156febff71d4...
+2024-12-05 09:35:53,550 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,550 - INFO - number of orbitals:  85
+2024-12-05 09:35:53,550 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 09:35:53,550 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 09:35:53,550 - INFO - moving on ...
+2024-12-05 09:35:53,550 - INFO - task UUID: d15db194-aa2d-4de9-8f86-fcffeb82f38b...
+2024-12-05 09:35:53,551 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,551 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,551 - INFO - number of supporting files: 2
+2024-12-05 09:35:53,551 - INFO - supporting data file UUID: 02d12f52-ff42-4adf-99b9-acada93cb96b.
+2024-12-05 09:35:53,551 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.gz.
+2024-12-05 09:35:53,551 - INFO - assuming fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.gz is an FCIDUMP file.
+2024-12-05 09:35:53,561 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,561 - INFO - instance_data_object_uuid 02d12f52-ff42-4adf-99b9-acada93cb96b is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,562 - INFO - supporting data file UUID: 17337d1b-d2a5-4121-bf4a-d7236edd5c05.
+2024-12-05 09:35:53,562 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVTZ.17337d1b-d2a5-4121-bf4a-d7236edd5c05.chk.
+2024-12-05 09:35:53,562 - INFO - assuming li_h_cc-pVTZ.17337d1b-d2a5-4121-bf4a-d7236edd5c05.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:53,562 - INFO - parsing ../problem_instances/problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json
+2024-12-05 09:35:53,562 - INFO - problem_instance UUID: e3e78b41-577d-4536-a63f-7e968eeb6493
+2024-12-05 09:35:53,562 - INFO - problem_instance short name: f2_0
+2024-12-05 09:35:53,562 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-05 09:35:53,562 - INFO - task UUID: 94fc2317-29af-43a1-aaec-dade9850ca27...
+2024-12-05 09:35:53,563 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,563 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,563 - INFO - number of supporting files: 2
+2024-12-05 09:35:53,563 - INFO - supporting data file UUID: ac269a87-2bc4-458e-8f4a-64f524c77044.
+2024-12-05 09:35:53,563 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz.
+2024-12-05 09:35:53,563 - INFO - assuming fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz is an FCIDUMP file.
+2024-12-05 09:35:53,573 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,574 - INFO - instance_data_object_uuid ac269a87-2bc4-458e-8f4a-64f524c77044 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,574 - INFO - supporting data file UUID: 6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.
+2024-12-05 09:35:53,574 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk.
+2024-12-05 09:35:53,574 - INFO - assuming f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:53,574 - INFO - task UUID: fa8e83f2-cec5-4609-9b77-d713608a6b53...
+2024-12-05 09:35:53,575 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,575 - INFO - number of orbitals:  110
+2024-12-05 09:35:53,575 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 09:35:53,575 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 09:35:53,575 - INFO - moving on ...
+2024-12-05 09:35:53,575 - INFO - task UUID: 3fb371ad-c738-40ae-b9ae-80e5bce8f2ac...
+2024-12-05 09:35:53,576 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,576 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,577 - INFO - number of supporting files: 2
+2024-12-05 09:35:53,577 - INFO - supporting data file UUID: 3c3967d4-17c1-4947-9465-b9223b01e694.
+2024-12-05 09:35:53,577 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVTZ.3c3967d4-17c1-4947-9465-b9223b01e694.gz.
+2024-12-05 09:35:53,577 - INFO - assuming fcidump.f2_cc-pVTZ.3c3967d4-17c1-4947-9465-b9223b01e694.gz is an FCIDUMP file.
+2024-12-05 09:35:53,587 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,587 - INFO - instance_data_object_uuid 3c3967d4-17c1-4947-9465-b9223b01e694 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,587 - INFO - supporting data file UUID: 8627efa5-5412-4e91-9cd0-2a582c3c7c20.
+2024-12-05 09:35:53,587 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVTZ.8627efa5-5412-4e91-9cd0-2a582c3c7c20.chk.
+2024-12-05 09:35:53,587 - INFO - assuming f2_cc-pVTZ.8627efa5-5412-4e91-9cd0-2a582c3c7c20.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:53,587 - INFO - parsing ../problem_instances/problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json
+2024-12-05 09:35:53,587 - INFO - problem_instance UUID: 3301a356-21a9-472b-8021-f02f4d2c9eec
+2024-12-05 09:35:53,587 - INFO - problem_instance short name: li2_0
+2024-12-05 09:35:53,587 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-05 09:35:53,588 - INFO - task UUID: e7d3b8bd-ff6c-44f6-8a9e-b9b75396cee0...
+2024-12-05 09:35:53,589 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,589 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,589 - INFO - number of supporting files: 2
+2024-12-05 09:35:53,589 - INFO - supporting data file UUID: 243670ee-2d2e-4d90-abc1-16938a04a80b.
+2024-12-05 09:35:53,589 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz.
+2024-12-05 09:35:53,589 - INFO - assuming fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz is an FCIDUMP file.
+2024-12-05 09:35:53,599 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,599 - INFO - instance_data_object_uuid 243670ee-2d2e-4d90-abc1-16938a04a80b is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,599 - INFO - supporting data file UUID: 948cb44e-e229-4be7-ba48-8ee73e042a6a.
+2024-12-05 09:35:53,600 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk.
+2024-12-05 09:35:53,600 - INFO - assuming li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:53,600 - INFO - task UUID: aaa24a30-ade6-44a6-b6aa-51bf54c31eef...
+2024-12-05 09:35:53,601 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,601 - INFO - number of orbitals:  110
+2024-12-05 09:35:53,601 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 09:35:53,601 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 09:35:53,601 - INFO - moving on ...
+2024-12-05 09:35:53,601 - INFO - task UUID: 410cd417-988a-4f7f-99ad-93dda7eacdcb...
+2024-12-05 09:35:53,602 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,602 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,602 - INFO - number of supporting files: 2
+2024-12-05 09:35:53,602 - INFO - supporting data file UUID: 26d2547c-96a4-400d-9528-9987ae6699b2.
+2024-12-05 09:35:53,603 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVTZ.26d2547c-96a4-400d-9528-9987ae6699b2.gz.
+2024-12-05 09:35:53,603 - INFO - assuming fcidump.li2_cc-pVTZ.26d2547c-96a4-400d-9528-9987ae6699b2.gz is an FCIDUMP file.
+2024-12-05 09:35:53,613 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,613 - INFO - instance_data_object_uuid 26d2547c-96a4-400d-9528-9987ae6699b2 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,613 - INFO - supporting data file UUID: e51ca409-0d43-4958-b89d-b0a3906c91d5.
+2024-12-05 09:35:53,613 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVTZ.e51ca409-0d43-4958-b89d-b0a3906c91d5.chk.
+2024-12-05 09:35:53,613 - INFO - assuming li2_cc-pVTZ.e51ca409-0d43-4958-b89d-b0a3906c91d5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:53,613 - INFO - parsing ../problem_instances/problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json
+2024-12-05 09:35:53,613 - INFO - problem_instance UUID: 9bd9cde6-6daa-441a-984e-ae1c1c051e91
+2024-12-05 09:35:53,613 - INFO - problem_instance short name: n2_0
+2024-12-05 09:35:53,613 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-05 09:35:53,613 - INFO - task UUID: b9c35349-927d-47d5-8e0c-e054bbf4e4e0...
+2024-12-05 09:35:53,614 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,615 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,615 - INFO - number of supporting files: 2
+2024-12-05 09:35:53,615 - INFO - supporting data file UUID: 60c52c22-d27a-4544-8b9c-6022507611f9.
+2024-12-05 09:35:53,615 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz.
+2024-12-05 09:35:53,615 - INFO - assuming fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz is an FCIDUMP file.
+2024-12-05 09:35:53,625 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,625 - INFO - instance_data_object_uuid 60c52c22-d27a-4544-8b9c-6022507611f9 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,626 - INFO - supporting data file UUID: a107e4ce-0b43-437a-8c59-c2c249d1798d.
+2024-12-05 09:35:53,626 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk.
+2024-12-05 09:35:53,626 - INFO - assuming n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:53,626 - INFO - task UUID: 9eed79e4-b195-4474-b280-fe9166a7a241...
+2024-12-05 09:35:53,627 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,627 - INFO - number of orbitals:  110
+2024-12-05 09:35:53,627 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 09:35:53,627 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 09:35:53,627 - INFO - moving on ...
+2024-12-05 09:35:53,627 - INFO - task UUID: 666185aa-b65d-4f73-8846-ae9693388d9d...
+2024-12-05 09:35:53,628 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,629 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,629 - INFO - number of supporting files: 2
+2024-12-05 09:35:53,629 - INFO - supporting data file UUID: 48512c28-04a3-4e3b-b6b2-3e4b654c1887.
+2024-12-05 09:35:53,629 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVTZ.48512c28-04a3-4e3b-b6b2-3e4b654c1887.gz.
+2024-12-05 09:35:53,629 - INFO - assuming fcidump.n2_cc-pVTZ.48512c28-04a3-4e3b-b6b2-3e4b654c1887.gz is an FCIDUMP file.
+2024-12-05 09:35:53,639 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,640 - INFO - instance_data_object_uuid 48512c28-04a3-4e3b-b6b2-3e4b654c1887 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,640 - INFO - supporting data file UUID: 5235f91b-19a0-4122-b54f-99051ccf0480.
+2024-12-05 09:35:53,640 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVTZ.5235f91b-19a0-4122-b54f-99051ccf0480.chk.
+2024-12-05 09:35:53,640 - INFO - assuming n2_cc-pVTZ.5235f91b-19a0-4122-b54f-99051ccf0480.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:53,640 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
+2024-12-05 09:35:53,640 - INFO - problem_instance UUID: 00043d56-ed63-4266-907c-99c95c51b9db
+2024-12-05 09:35:53,640 - INFO - problem_instance short name: planted_solution_0002
+2024-12-05 09:35:53,640 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-05 09:35:53,640 - INFO - task UUID: 0deae366-42de-4081-914d-db85c6b47168...
+2024-12-05 09:35:53,641 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,642 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,642 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,642 - INFO - supporting data file UUID: 16f9288f-be7e-4f8a-ab09-0153263f83c7.
+2024-12-05 09:35:53,642 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0002.16f9288f-be7e-4f8a-ab09-0153263f83c7.gz.
+2024-12-05 09:35:53,642 - INFO - assuming fcidump.planted_solution_0002.16f9288f-be7e-4f8a-ab09-0153263f83c7.gz is an FCIDUMP file.
+2024-12-05 09:35:53,652 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,652 - INFO - instance_data_object_uuid 16f9288f-be7e-4f8a-ab09-0153263f83c7 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,652 - INFO - parsing ../problem_instances/problem_instance.benzene.f377cc27-366a-45af-b45a-c8478e4b6199.json
+2024-12-05 09:35:53,652 - INFO - problem_instance UUID: f377cc27-366a-45af-b45a-c8478e4b6199
+2024-12-05 09:35:53,652 - INFO - problem_instance short name: benzene
+2024-12-05 09:35:53,652 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-05 09:35:53,652 - INFO - task UUID: b86457a4-abf4-43c9-9c08-2397e95b7c0f...
+2024-12-05 09:35:53,652 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,653 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,653 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,654 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,655 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,655 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,655 - INFO - supporting data file UUID: 4c655f65-1899-469c-975a-a3caec750697.
+2024-12-05 09:35:53,655 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz.
+2024-12-05 09:35:53,655 - INFO - assuming FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz is an FCIDUMP file.
+2024-12-05 09:35:53,665 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,665 - INFO - instance_data_object_uuid 4c655f65-1899-469c-975a-a3caec750697 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,665 - INFO - task UUID: 7148b36a-0571-4a41-9239-19a97339f68a...
+2024-12-05 09:35:53,665 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,665 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,665 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,667 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,667 - INFO - number of orbitals:  108
+2024-12-05 09:35:53,667 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 09:35:53,667 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 09:35:53,667 - INFO - moving on ...
+2024-12-05 09:35:53,668 - INFO - parsing ../problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-05 09:35:53,668 - INFO - problem_instance UUID: 0e393c20-3915-42b9-a8aa-29bf53548269
+2024-12-05 09:35:53,668 - INFO - problem_instance short name: cl2_0
+2024-12-05 09:35:53,668 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-05 09:35:53,668 - INFO - task UUID: c01649e2-8c5c-4827-a037-1ede2159e558...
+2024-12-05 09:35:53,669 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,669 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,669 - INFO - number of supporting files: 2
+2024-12-05 09:35:53,669 - INFO - supporting data file UUID: 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.
+2024-12-05 09:35:53,669 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz.
+2024-12-05 09:35:53,669 - INFO - assuming fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz is an FCIDUMP file.
+2024-12-05 09:35:53,680 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,680 - INFO - instance_data_object_uuid 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,680 - INFO - supporting data file UUID: 5277b7f4-854c-45a4-a98e-95db9b40c071.
+2024-12-05 09:35:53,680 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk.
+2024-12-05 09:35:53,680 - INFO - assuming cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:53,680 - INFO - task UUID: 214bb702-d7bc-4141-8cf3-f6979ba0f67a...
+2024-12-05 09:35:53,682 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,682 - INFO - number of orbitals:  118
+2024-12-05 09:35:53,682 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 09:35:53,682 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 09:35:53,682 - INFO - moving on ...
+2024-12-05 09:35:53,682 - INFO - task UUID: 35e4c771-0f4f-4413-b42f-132f1e606cb0...
+2024-12-05 09:35:53,683 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,683 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,683 - INFO - number of supporting files: 2
+2024-12-05 09:35:53,683 - INFO - supporting data file UUID: 781d0704-7a95-4183-9c50-cbdbd976884a.
+2024-12-05 09:35:53,683 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVTZ.781d0704-7a95-4183-9c50-cbdbd976884a.gz.
+2024-12-05 09:35:53,683 - INFO - assuming fcidump.cl2_cc-pVTZ.781d0704-7a95-4183-9c50-cbdbd976884a.gz is an FCIDUMP file.
+2024-12-05 09:35:53,693 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,694 - INFO - instance_data_object_uuid 781d0704-7a95-4183-9c50-cbdbd976884a is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,694 - INFO - supporting data file UUID: 27d1c1c2-cd2f-4637-bb4c-b1535dff60a5.
+2024-12-05 09:35:53,694 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/cl2_cc-pVTZ.27d1c1c2-cd2f-4637-bb4c-b1535dff60a5.chk.
+2024-12-05 09:35:53,694 - INFO - assuming cl2_cc-pVTZ.27d1c1c2-cd2f-4637-bb4c-b1535dff60a5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:53,694 - INFO - parsing ../problem_instances/problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json
+2024-12-05 09:35:53,694 - INFO - problem_instance UUID: 9fbd9b4c-5ea9-4095-af7b-7d4491399e42
+2024-12-05 09:35:53,694 - INFO - problem_instance short name: c2_h4_0
+2024-12-05 09:35:53,694 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-05 09:35:53,694 - INFO - task UUID: 26423f2e-e3e1-4bbb-b2ff-52bdae87d65b...
+2024-12-05 09:35:53,695 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,696 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,696 - INFO - number of supporting files: 2
+2024-12-05 09:35:53,696 - INFO - supporting data file UUID: 40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.
+2024-12-05 09:35:53,696 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h4_cc-pVDZ.40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.gz.
+2024-12-05 09:35:53,696 - INFO - assuming fcidump.c2_h4_cc-pVDZ.40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.gz is an FCIDUMP file.
+2024-12-05 09:35:53,706 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,706 - INFO - instance_data_object_uuid 40035d66-75b8-4b6e-95e5-8b1a3ff1a61d is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,706 - INFO - supporting data file UUID: f563c847-e680-4452-8320-aa3b4e8aa3b7.
+2024-12-05 09:35:53,706 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h4_cc-pVDZ.f563c847-e680-4452-8320-aa3b4e8aa3b7.chk.
+2024-12-05 09:35:53,706 - INFO - assuming c2_h4_cc-pVDZ.f563c847-e680-4452-8320-aa3b4e8aa3b7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:53,706 - INFO - task UUID: 9757b7c2-d420-4ebb-8da7-38238951a5ca...
+2024-12-05 09:35:53,707 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,707 - INFO - number of orbitals:  116
+2024-12-05 09:35:53,707 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 09:35:53,707 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 09:35:53,707 - INFO - moving on ...
+2024-12-05 09:35:53,707 - INFO - parsing ../problem_instances/problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json
+2024-12-05 09:35:53,708 - INFO - problem_instance UUID: 586ce6a9-1876-459e-9b6c-be8bb1c4d1a5
+2024-12-05 09:35:53,708 - INFO - problem_instance short name: h_cl_0
+2024-12-05 09:35:53,708 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-05 09:35:53,708 - INFO - task UUID: fa3bc2a8-8067-4088-909a-2ddfa655ebfb...
+2024-12-05 09:35:53,709 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,709 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,709 - INFO - number of supporting files: 2
+2024-12-05 09:35:53,709 - INFO - supporting data file UUID: 5373214f-f344-4bdb-8840-5acf3b4c07c2.
+2024-12-05 09:35:53,709 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz.
+2024-12-05 09:35:53,709 - INFO - assuming fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz is an FCIDUMP file.
+2024-12-05 09:35:53,719 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,719 - INFO - instance_data_object_uuid 5373214f-f344-4bdb-8840-5acf3b4c07c2 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,720 - INFO - supporting data file UUID: 9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.
+2024-12-05 09:35:53,720 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk.
+2024-12-05 09:35:53,720 - INFO - assuming h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:53,720 - INFO - task UUID: 8f39fc4f-91dc-4f67-ab5c-00e8ffc866c4...
+2024-12-05 09:35:53,721 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,721 - INFO - number of orbitals:  89
+2024-12-05 09:35:53,721 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 09:35:53,721 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 09:35:53,721 - INFO - moving on ...
+2024-12-05 09:35:53,721 - INFO - task UUID: f0637f33-3c53-4f01-8cf7-cfd9c6f39a51...
+2024-12-05 09:35:53,722 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,723 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,723 - INFO - number of supporting files: 2
+2024-12-05 09:35:53,723 - INFO - supporting data file UUID: 9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.
+2024-12-05 09:35:53,723 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVTZ.9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.gz.
+2024-12-05 09:35:53,723 - INFO - assuming fcidump.h_cl_cc-pVTZ.9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.gz is an FCIDUMP file.
+2024-12-05 09:35:53,733 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,733 - INFO - instance_data_object_uuid 9ef07114-7e1a-4eba-a9ac-2c71c5fd518a is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,733 - INFO - supporting data file UUID: 438599fa-dfe3-43b1-b0d9-e3d94412d2bb.
+2024-12-05 09:35:53,734 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVTZ.438599fa-dfe3-43b1-b0d9-e3d94412d2bb.chk.
+2024-12-05 09:35:53,734 - INFO - assuming h_cl_cc-pVTZ.438599fa-dfe3-43b1-b0d9-e3d94412d2bb.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:53,734 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
+2024-12-05 09:35:53,734 - INFO - problem_instance UUID: e0adafc5-789e-43e6-8f9e-e718da28de3a
+2024-12-05 09:35:53,734 - INFO - problem_instance short name: planted_solution_0004
+2024-12-05 09:35:53,734 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-05 09:35:53,734 - INFO - task UUID: c9809448-2f3d-40d4-858d-6288a4703af4...
+2024-12-05 09:35:53,735 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,735 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,735 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,735 - INFO - supporting data file UUID: 52ddfe55-8758-448b-a6b1-3afdab85fdf4.
+2024-12-05 09:35:53,735 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0004.52ddfe55-8758-448b-a6b1-3afdab85fdf4.gz.
+2024-12-05 09:35:53,735 - INFO - assuming fcidump.planted_solution_0004.52ddfe55-8758-448b-a6b1-3afdab85fdf4.gz is an FCIDUMP file.
+2024-12-05 09:35:53,745 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,745 - INFO - instance_data_object_uuid 52ddfe55-8758-448b-a6b1-3afdab85fdf4 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,746 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
+2024-12-05 09:35:53,746 - INFO - problem_instance UUID: a37c86c0-1937-4f05-83ab-08a5fd104b7e
+2024-12-05 09:35:53,746 - INFO - problem_instance short name: planted_solution_0003
+2024-12-05 09:35:53,746 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-05 09:35:53,746 - INFO - task UUID: 472bbfb1-c081-4df6-b966-32ce1194ab8c...
+2024-12-05 09:35:53,747 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,747 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,747 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,747 - INFO - supporting data file UUID: efddd28a-383d-4929-9335-22e54ba2ffbe.
+2024-12-05 09:35:53,747 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz.
+2024-12-05 09:35:53,747 - INFO - assuming fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz is an FCIDUMP file.
+2024-12-05 09:35:53,757 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,758 - INFO - instance_data_object_uuid efddd28a-383d-4929-9335-22e54ba2ffbe is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,758 - INFO - parsing ../problem_instances/problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
+2024-12-05 09:35:53,758 - INFO - problem_instance UUID: 90d4e4fc-1216-4846-b45f-198c0530e29b
+2024-12-05 09:35:53,758 - INFO - problem_instance short name: mo2_n2
+2024-12-05 09:35:53,758 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-05 09:35:53,758 - INFO - task UUID: e3a07092-d1e5-4867-a4d7-d0258f9df6db...
+2024-12-05 09:35:53,758 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,758 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,758 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,759 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,760 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,760 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,760 - INFO - supporting data file UUID: 09c3ddd5-0187-46e8-95c3-157c470cb69a.
+2024-12-05 09:35:53,760 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.13_1_lut_ts_noncan_0.2_new.09c3ddd5-0187-46e8-95c3-157c470cb69a.gz.
+2024-12-05 09:35:53,760 - INFO - assuming fcidump.13_1_lut_ts_noncan_0.2_new.09c3ddd5-0187-46e8-95c3-157c470cb69a.gz is an FCIDUMP file.
+2024-12-05 09:35:53,770 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,771 - INFO - instance_data_object_uuid 09c3ddd5-0187-46e8-95c3-157c470cb69a is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,771 - INFO - task UUID: 138733f0-08f5-4077-b848-813c8ec53c79...
+2024-12-05 09:35:53,771 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,771 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,771 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,772 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,772 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,773 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,773 - INFO - supporting data file UUID: f36a9dbc-c34a-401f-8ea6-dc996d785edf.
+2024-12-05 09:35:53,773 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.14_1_lut_prod_noncan_0.2_new.f36a9dbc-c34a-401f-8ea6-dc996d785edf.gz.
+2024-12-05 09:35:53,773 - INFO - assuming fcidump.14_1_lut_prod_noncan_0.2_new.f36a9dbc-c34a-401f-8ea6-dc996d785edf.gz is an FCIDUMP file.
+2024-12-05 09:35:53,783 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,783 - INFO - instance_data_object_uuid f36a9dbc-c34a-401f-8ea6-dc996d785edf is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,783 - INFO - task UUID: 79b74ad4-afa8-458f-87a3-a5ec339056c6...
+2024-12-05 09:35:53,783 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,783 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,783 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,784 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,785 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,785 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,785 - INFO - supporting data file UUID: 9cba211b-820c-4ad4-a050-336e8049e1c7.
+2024-12-05 09:35:53,785 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.15_1_lut_react_noncan_0.2_new.9cba211b-820c-4ad4-a050-336e8049e1c7.gz.
+2024-12-05 09:35:53,785 - INFO - assuming fcidump.15_1_lut_react_noncan_0.2_new.9cba211b-820c-4ad4-a050-336e8049e1c7.gz is an FCIDUMP file.
+2024-12-05 09:35:53,795 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,795 - INFO - instance_data_object_uuid 9cba211b-820c-4ad4-a050-336e8049e1c7 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,796 - INFO - parsing ../problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-05 09:35:53,796 - INFO - problem_instance UUID: c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7
+2024-12-05 09:35:53,796 - INFO - problem_instance short name: Sc_1
+2024-12-05 09:35:53,796 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-05 09:35:53,796 - INFO - task UUID: ca6f7678-0952-4fe4-83fe-c4455a682132...
+2024-12-05 09:35:53,797 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,798 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,798 - INFO - number of supporting files: 2
+2024-12-05 09:35:53,798 - INFO - supporting data file UUID: 75228927-fac3-4caf-9e09-1fdfe51098a3.
+2024-12-05 09:35:53,798 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc1_vdz.75228927-fac3-4caf-9e09-1fdfe51098a3.gz.
+2024-12-05 09:35:53,798 - INFO - assuming fcidump.Sc1_vdz.75228927-fac3-4caf-9e09-1fdfe51098a3.gz is an FCIDUMP file.
+2024-12-05 09:35:53,808 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,808 - INFO - instance_data_object_uuid 75228927-fac3-4caf-9e09-1fdfe51098a3 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,808 - INFO - supporting data file UUID: 5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.
+2024-12-05 09:35:53,808 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Sc1_vdz.5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.chk.
+2024-12-05 09:35:53,809 - INFO - assuming Sc1_vdz.5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:53,809 - INFO - task UUID: 10119019-eea2-45c9-a748-e206780c4235...
+2024-12-05 09:35:53,810 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,810 - INFO - number of orbitals:  135
+2024-12-05 09:35:53,810 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 09:35:53,810 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 09:35:53,810 - INFO - moving on ...
+2024-12-05 09:35:53,810 - INFO - task UUID: 78d5e5ba-0b2c-4cfe-92c5-f1c749150015...
+2024-12-05 09:35:53,811 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,811 - INFO - number of orbitals:  88
+2024-12-05 09:35:53,811 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 09:35:53,811 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 09:35:53,811 - INFO - moving on ...
+2024-12-05 09:35:53,811 - INFO - parsing ../problem_instances/problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
+2024-12-05 09:35:53,812 - INFO - problem_instance UUID: a8895776-3583-4884-fbc7-d6f9df21a7ac
+2024-12-05 09:35:53,812 - INFO - problem_instance short name: fe_red
+2024-12-05 09:35:53,812 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-05 09:35:53,812 - INFO - task UUID: 4970c526-817f-4c04-8d7e-797526d5948d...
+2024-12-05 09:35:53,812 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,812 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,812 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,813 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,813 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,814 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,814 - INFO - supporting data file UUID: 79e71b3e-6364-4972-b4b3-07841fa8ba97.
+2024-12-05 09:35:53,814 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.gz.
+2024-12-05 09:35:53,814 - INFO - assuming fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.gz is an FCIDUMP file.
+2024-12-05 09:35:53,823 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,823 - INFO - instance_data_object_uuid 79e71b3e-6364-4972-b4b3-07841fa8ba97 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,823 - INFO - task UUID: d27fb590-4e90-4d5a-bdb8-37fbf22f528b...
+2024-12-05 09:35:53,823 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,823 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,823 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,825 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,825 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,825 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,825 - INFO - supporting data file UUID: e8f72c80-2fde-4bdc-ac1e-07220942f1c2.
+2024-12-05 09:35:53,825 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.51_6acme_0.2_old.e8f72c80-2fde-4bdc-ac1e-07220942f1c2.gz.
+2024-12-05 09:35:53,825 - INFO - assuming fcidump.51_6acme_0.2_old.e8f72c80-2fde-4bdc-ac1e-07220942f1c2.gz is an FCIDUMP file.
+2024-12-05 09:35:53,835 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,835 - INFO - instance_data_object_uuid e8f72c80-2fde-4bdc-ac1e-07220942f1c2 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,835 - INFO - task UUID: a7cd2501-2f67-4fcd-b428-f6620f3596fe...
+2024-12-05 09:35:53,835 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,835 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,835 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,836 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,837 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,837 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,837 - INFO - supporting data file UUID: 4854c3ff-b3ce-462b-ab8e-0b132cd880d0.
+2024-12-05 09:35:53,837 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.52_6acme_0.2_old.4854c3ff-b3ce-462b-ab8e-0b132cd880d0.gz.
+2024-12-05 09:35:53,837 - INFO - assuming fcidump.52_6acme_0.2_old.4854c3ff-b3ce-462b-ab8e-0b132cd880d0.gz is an FCIDUMP file.
+2024-12-05 09:35:53,846 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,847 - INFO - instance_data_object_uuid 4854c3ff-b3ce-462b-ab8e-0b132cd880d0 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,847 - INFO - task UUID: d3bcc63c-57ad-4346-8290-e36447186440...
+2024-12-05 09:35:53,847 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,847 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,847 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,848 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,848 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,849 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,849 - INFO - supporting data file UUID: 379a0693-4ac3-4ff0-be33-7be3f6cad84f.
+2024-12-05 09:35:53,849 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.gz.
+2024-12-05 09:35:53,849 - INFO - assuming fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.gz is an FCIDUMP file.
+2024-12-05 09:35:53,858 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,859 - INFO - instance_data_object_uuid 379a0693-4ac3-4ff0-be33-7be3f6cad84f is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,859 - INFO - task UUID: 41907f9f-923d-49e3-80a9-519962110ae7...
+2024-12-05 09:35:53,859 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,859 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,859 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,860 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,860 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,860 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,860 - INFO - supporting data file UUID: 22ab7092-61bb-401f-ac43-912ec10ea48b.
+2024-12-05 09:35:53,861 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.54_ts56_0.2_old.22ab7092-61bb-401f-ac43-912ec10ea48b.gz.
+2024-12-05 09:35:53,861 - INFO - assuming fcidump.54_ts56_0.2_old.22ab7092-61bb-401f-ac43-912ec10ea48b.gz is an FCIDUMP file.
+2024-12-05 09:35:53,871 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,871 - INFO - instance_data_object_uuid 22ab7092-61bb-401f-ac43-912ec10ea48b is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,871 - INFO - task UUID: ad9ceeaf-d7be-46b7-95a9-15bfd33f5022...
+2024-12-05 09:35:53,871 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,871 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,871 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,872 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,873 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,873 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,873 - INFO - supporting data file UUID: 8a8780b0-a0ba-4b7e-9847-589302123e86.
+2024-12-05 09:35:53,873 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.55_ts56_0.2_old.8a8780b0-a0ba-4b7e-9847-589302123e86.gz.
+2024-12-05 09:35:53,873 - INFO - assuming fcidump.55_ts56_0.2_old.8a8780b0-a0ba-4b7e-9847-589302123e86.gz is an FCIDUMP file.
+2024-12-05 09:35:53,883 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,883 - INFO - instance_data_object_uuid 8a8780b0-a0ba-4b7e-9847-589302123e86 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,883 - INFO - task UUID: adecdd92-73c7-416d-90da-b7a3da7ed50b...
+2024-12-05 09:35:53,883 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,883 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,883 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,885 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,885 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,885 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,885 - INFO - supporting data file UUID: e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.
+2024-12-05 09:35:53,885 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.gz.
+2024-12-05 09:35:53,885 - INFO - assuming fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.gz is an FCIDUMP file.
+2024-12-05 09:35:53,895 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,895 - INFO - instance_data_object_uuid e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,896 - INFO - task UUID: 03c70feb-49b8-4113-831a-05e3ae55c66b...
+2024-12-05 09:35:53,896 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,896 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,896 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,897 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,898 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,898 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,898 - INFO - supporting data file UUID: eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.
+2024-12-05 09:35:53,898 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.57_5_0.2_old.eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.gz.
+2024-12-05 09:35:53,898 - INFO - assuming fcidump.57_5_0.2_old.eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.gz is an FCIDUMP file.
+2024-12-05 09:35:53,908 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,908 - INFO - instance_data_object_uuid eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,908 - INFO - task UUID: 0e936335-6370-4587-92f0-02eafaf650ed...
+2024-12-05 09:35:53,909 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,909 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,909 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,910 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,910 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,910 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,911 - INFO - supporting data file UUID: 5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.
+2024-12-05 09:35:53,911 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.58_5_0.2_old.5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.gz.
+2024-12-05 09:35:53,911 - INFO - assuming fcidump.58_5_0.2_old.5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.gz is an FCIDUMP file.
+2024-12-05 09:35:53,920 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,921 - INFO - instance_data_object_uuid 5f3178b5-0ad3-469a-ae08-e9ecdc637ed3 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,921 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
+2024-12-05 09:35:53,921 - INFO - problem_instance UUID: b57eb979-5c09-4974-97b4-5862e109a1ae
+2024-12-05 09:35:53,921 - INFO - problem_instance short name: planted_solution_0008
+2024-12-05 09:35:53,921 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-05 09:35:53,921 - INFO - task UUID: af56de36-35aa-44b9-8eb7-b9c1e8f7d0f3...
+2024-12-05 09:35:53,922 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,922 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,922 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,922 - INFO - supporting data file UUID: 44060124-8f2d-4a91-80a9-5a29f0f4f716.
+2024-12-05 09:35:53,922 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz.
+2024-12-05 09:35:53,922 - INFO - assuming fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz is an FCIDUMP file.
+2024-12-05 09:35:53,932 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,932 - INFO - instance_data_object_uuid 44060124-8f2d-4a91-80a9-5a29f0f4f716 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,933 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
+2024-12-05 09:35:53,933 - INFO - problem_instance UUID: 3d3b9e8a-7842-4ca1-bd82-eddb9804972d
+2024-12-05 09:35:53,933 - INFO - problem_instance short name: planted_solution_0001
+2024-12-05 09:35:53,933 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-05 09:35:53,933 - INFO - task UUID: be3812d3-5975-4736-8a23-96d64e50e66a...
+2024-12-05 09:35:53,934 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,934 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,934 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,934 - INFO - supporting data file UUID: 3add17d8-cb86-4ae5-8474-96d272269d80.
+2024-12-05 09:35:53,934 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz.
+2024-12-05 09:35:53,934 - INFO - assuming fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz is an FCIDUMP file.
+2024-12-05 09:35:53,944 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,944 - INFO - instance_data_object_uuid 3add17d8-cb86-4ae5-8474-96d272269d80 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,945 - INFO - parsing ../problem_instances/problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json
+2024-12-05 09:35:53,945 - INFO - problem_instance UUID: 0b91f99e-8de5-415d-a78e-f80e45d621ca
+2024-12-05 09:35:53,945 - INFO - problem_instance short name: TiO_0
+2024-12-05 09:35:53,945 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-05 09:35:53,945 - INFO - task UUID: 84aa9e2d-18e6-4689-9274-28e89ef44080...
+2024-12-05 09:35:53,946 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,946 - INFO - number of orbitals:  76
+2024-12-05 09:35:53,946 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 09:35:53,946 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 09:35:53,946 - INFO - moving on ...
+2024-12-05 09:35:53,946 - INFO - parsing ../problem_instances/problem_instance.ozone.9560107e-f1ad-4480-aa51-ef03edda6e19.json
+2024-12-05 09:35:53,946 - INFO - problem_instance UUID: 9560107e-f1ad-4480-aa51-ef03edda6e19
+2024-12-05 09:35:53,946 - INFO - problem_instance short name: ozone
+2024-12-05 09:35:53,946 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-05 09:35:53,947 - INFO - task UUID: 881f5275-83eb-470c-80fe-eebb7ced30e9...
+2024-12-05 09:35:53,947 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,947 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,947 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,948 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,948 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,948 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,948 - INFO - supporting data file UUID: b0c72570-cf06-4ecc-ae64-52a65720c849.
+2024-12-05 09:35:53,948 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_cc-pvdz.b0c72570-cf06-4ecc-ae64-52a65720c849.gz.
+2024-12-05 09:35:53,949 - INFO - assuming FCIDUMP_g_ring_b_cc-pvdz.b0c72570-cf06-4ecc-ae64-52a65720c849.gz is an FCIDUMP file.
+2024-12-05 09:35:53,959 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,959 - INFO - instance_data_object_uuid b0c72570-cf06-4ecc-ae64-52a65720c849 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,959 - INFO - task UUID: e0de65ed-e45e-46e0-a57b-c6ad4efbdafe...
+2024-12-05 09:35:53,959 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,959 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,959 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,960 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,961 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,961 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,961 - INFO - supporting data file UUID: 598f7475-c056-4a46-8d20-5159c73e5d02.
+2024-12-05 09:35:53,961 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz.
+2024-12-05 09:35:53,961 - INFO - assuming FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz is an FCIDUMP file.
+2024-12-05 09:35:53,971 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,971 - INFO - instance_data_object_uuid 598f7475-c056-4a46-8d20-5159c73e5d02 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,971 - INFO - task UUID: 6918e02b-1e04-40bf-a800-1c9ed100d261...
+2024-12-05 09:35:53,971 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,972 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,972 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,973 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,973 - INFO - number of orbitals:  90
+2024-12-05 09:35:53,973 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 09:35:53,973 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 09:35:53,973 - INFO - moving on ...
+2024-12-05 09:35:53,973 - INFO - task UUID: a2ad41b8-37bb-44e1-be3e-df1052952e9c...
+2024-12-05 09:35:53,973 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,974 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,974 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,975 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,975 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,975 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,975 - INFO - supporting data file UUID: 1a42101c-3c00-4105-8ed3-9275bf0d18db.
+2024-12-05 09:35:53,975 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_cc-pvdz.1a42101c-3c00-4105-8ed3-9275bf0d18db.gz.
+2024-12-05 09:35:53,975 - INFO - assuming FCIDUMP_g_bent_b_cc-pvdz.1a42101c-3c00-4105-8ed3-9275bf0d18db.gz is an FCIDUMP file.
+2024-12-05 09:35:53,985 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,985 - INFO - instance_data_object_uuid 1a42101c-3c00-4105-8ed3-9275bf0d18db is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,985 - INFO - task UUID: b4968ccd-6711-4173-8f80-f16094b3e0cd...
+2024-12-05 09:35:53,985 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,985 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,985 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,987 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:53,987 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:53,987 - INFO - number of supporting files: 1
+2024-12-05 09:35:53,987 - INFO - supporting data file UUID: 93698b08-3188-4961-b551-50ac2c1e62b3.
+2024-12-05 09:35:53,987 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz.
+2024-12-05 09:35:53,987 - INFO - assuming FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz is an FCIDUMP file.
+2024-12-05 09:35:53,997 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:53,998 - INFO - instance_data_object_uuid 93698b08-3188-4961-b551-50ac2c1e62b3 is already in the feature database.  Skipping it!
+2024-12-05 09:35:53,998 - INFO - task UUID: ee2925f1-a302-4c21-b33c-5cb30b10270f...
+2024-12-05 09:35:53,998 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:53,998 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:53,998 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:53,999 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:54,000 - INFO - number of orbitals:  90
+2024-12-05 09:35:54,000 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 09:35:54,000 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 09:35:54,000 - INFO - moving on ...
+2024-12-05 09:35:54,000 - INFO - parsing ../problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-05 09:35:54,000 - INFO - problem_instance UUID: 7437abf0-1394-47ce-9218-d181f1732112
+2024-12-05 09:35:54,000 - INFO - problem_instance short name: ScO_0
+2024-12-05 09:35:54,000 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-05 09:35:54,000 - INFO - task UUID: 9fa4fc3a-b0b9-4eaa-99ee-0469ae5a511d...
+2024-12-05 09:35:54,001 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:54,001 - INFO - number of orbitals:  76
+2024-12-05 09:35:54,002 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 09:35:54,002 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 09:35:54,002 - INFO - moving on ...
+2024-12-05 09:35:54,002 - INFO - parsing ../problem_instances/problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json
+2024-12-05 09:35:54,002 - INFO - problem_instance UUID: e48e7467-1fcd-478b-a599-f4ce881c57b9
+2024-12-05 09:35:54,002 - INFO - problem_instance short name: li_f_0
+2024-12-05 09:35:54,002 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-05 09:35:54,002 - INFO - task UUID: 80043b93-039c-4d5a-abcb-84b8f25f7abb...
+2024-12-05 09:35:54,003 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:54,003 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:54,003 - INFO - number of supporting files: 2
+2024-12-05 09:35:54,003 - INFO - supporting data file UUID: 19cf5a4d-e90f-4ab1-a062-b20089724a63.
+2024-12-05 09:35:54,003 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz.
+2024-12-05 09:35:54,003 - INFO - assuming fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz is an FCIDUMP file.
+2024-12-05 09:35:54,013 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:54,014 - INFO - instance_data_object_uuid 19cf5a4d-e90f-4ab1-a062-b20089724a63 is already in the feature database.  Skipping it!
+2024-12-05 09:35:54,014 - INFO - supporting data file UUID: e04452b6-2617-4dd7-a493-1d3e5e02639a.
+2024-12-05 09:35:54,014 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk.
+2024-12-05 09:35:54,014 - INFO - assuming li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:54,014 - INFO - task UUID: 0485949f-722c-49ee-a748-eec54801f021...
+2024-12-05 09:35:54,015 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:54,015 - INFO - number of orbitals:  110
+2024-12-05 09:35:54,015 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 09:35:54,015 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 09:35:54,015 - INFO - moving on ...
+2024-12-05 09:35:54,015 - INFO - task UUID: b80345ff-5df9-4fb3-86ab-0a25188b296d...
+2024-12-05 09:35:54,016 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:54,017 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:54,017 - INFO - number of supporting files: 2
+2024-12-05 09:35:54,017 - INFO - supporting data file UUID: c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.
+2024-12-05 09:35:54,017 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVTZ.c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.gz.
+2024-12-05 09:35:54,017 - INFO - assuming fcidump.li_f_cc-pVTZ.c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.gz is an FCIDUMP file.
+2024-12-05 09:35:54,026 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:54,027 - INFO - instance_data_object_uuid c0df5db1-1bc0-40f5-9cff-6aa2867aba7c is already in the feature database.  Skipping it!
+2024-12-05 09:35:54,027 - INFO - supporting data file UUID: b2aa1a42-9ae2-4fb8-b947-725b7cfe1124.
+2024-12-05 09:35:54,027 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVTZ.b2aa1a42-9ae2-4fb8-b947-725b7cfe1124.chk.
+2024-12-05 09:35:54,027 - INFO - assuming li_f_cc-pVTZ.b2aa1a42-9ae2-4fb8-b947-725b7cfe1124.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:54,027 - INFO - parsing ../problem_instances/problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json
+2024-12-05 09:35:54,027 - INFO - problem_instance UUID: d5c7ab73-dfc1-499e-9027-601476004107
+2024-12-05 09:35:54,027 - INFO - problem_instance short name: Cu_1
+2024-12-05 09:35:54,027 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-05 09:35:54,027 - INFO - task UUID: 5f5fee92-5821-4d38-a54a-d204660f205f...
+2024-12-05 09:35:54,028 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:54,028 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:54,028 - INFO - number of supporting files: 2
+2024-12-05 09:35:54,028 - INFO - supporting data file UUID: 6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.
+2024-12-05 09:35:54,028 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu1_vdz.6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.gz.
+2024-12-05 09:35:54,028 - INFO - assuming fcidump.Cu1_vdz.6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.gz is an FCIDUMP file.
+2024-12-05 09:35:54,038 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:54,039 - INFO - instance_data_object_uuid 6facf2d4-6cb3-49b6-8b66-3bd21c1461ec is already in the feature database.  Skipping it!
+2024-12-05 09:35:54,039 - INFO - supporting data file UUID: 36737c9f-2f69-4963-91a1-daf7a2a3fcfd.
+2024-12-05 09:35:54,039 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cu1_vdz.36737c9f-2f69-4963-91a1-daf7a2a3fcfd.chk.
+2024-12-05 09:35:54,039 - INFO - assuming Cu1_vdz.36737c9f-2f69-4963-91a1-daf7a2a3fcfd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:54,039 - INFO - task UUID: 1c7f5399-8982-4daf-81a5-7cef4e4588cc...
+2024-12-05 09:35:54,040 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:54,040 - INFO - number of orbitals:  88
+2024-12-05 09:35:54,040 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 09:35:54,040 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 09:35:54,040 - INFO - moving on ...
+2024-12-05 09:35:54,040 - INFO - parsing ../problem_instances/problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json
+2024-12-05 09:35:54,040 - INFO - problem_instance UUID: cc7044d7-28e0-4fe2-bd6b-c9c758da4776
+2024-12-05 09:35:54,040 - INFO - problem_instance short name: h2_o2_0
+2024-12-05 09:35:54,040 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-05 09:35:54,040 - INFO - task UUID: 85743547-31ba-48ff-b854-220e4b9b620f...
+2024-12-05 09:35:54,041 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:54,042 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:54,042 - INFO - number of supporting files: 2
+2024-12-05 09:35:54,042 - INFO - supporting data file UUID: 459b2739-8810-4cd9-82c4-4285c36a0193.
+2024-12-05 09:35:54,042 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz.
+2024-12-05 09:35:54,042 - INFO - assuming fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz is an FCIDUMP file.
+2024-12-05 09:35:54,051 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:54,052 - INFO - instance_data_object_uuid 459b2739-8810-4cd9-82c4-4285c36a0193 is already in the feature database.  Skipping it!
+2024-12-05 09:35:54,052 - INFO - supporting data file UUID: ba9db214-256b-4302-9fc3-53c07a2a38f7.
+2024-12-05 09:35:54,052 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk.
+2024-12-05 09:35:54,052 - INFO - assuming h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:54,052 - INFO - task UUID: ae328238-7f54-43e2-bf9a-01c60563e578...
+2024-12-05 09:35:54,053 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:54,053 - INFO - number of orbitals:  88
+2024-12-05 09:35:54,053 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 09:35:54,053 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 09:35:54,053 - INFO - moving on ...
+2024-12-05 09:35:54,053 - INFO - parsing ../problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json
+2024-12-05 09:35:54,053 - INFO - problem_instance UUID: a0a07bfe-aac2-4d61-9425-009953899b3b
+2024-12-05 09:35:54,053 - INFO - problem_instance short name: si_h2_singlet_0
+2024-12-05 09:35:54,053 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-05 09:35:54,053 - INFO - task UUID: 240f7830-f4e1-4301-b0af-ab8936851796...
+2024-12-05 09:35:54,054 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:54,055 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:54,055 - INFO - number of supporting files: 2
+2024-12-05 09:35:54,055 - INFO - supporting data file UUID: 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.
+2024-12-05 09:35:54,055 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz.
+2024-12-05 09:35:54,055 - INFO - assuming fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz is an FCIDUMP file.
+2024-12-05 09:35:54,065 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:54,065 - INFO - instance_data_object_uuid 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d is already in the feature database.  Skipping it!
+2024-12-05 09:35:54,065 - INFO - supporting data file UUID: d08c3329-01e1-46ce-b57b-25dfe315271e.
+2024-12-05 09:35:54,065 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk.
+2024-12-05 09:35:54,065 - INFO - assuming si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:54,065 - INFO - task UUID: 50de76ad-110a-4c09-836a-64cc60c87f9a...
+2024-12-05 09:35:54,066 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:54,066 - INFO - number of orbitals:  119
+2024-12-05 09:35:54,067 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 09:35:54,067 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 09:35:54,067 - INFO - moving on ...
+2024-12-05 09:35:54,067 - INFO - task UUID: 5e1dcd34-1373-4f34-b9df-d738a8cf4db6...
+2024-12-05 09:35:54,068 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:54,068 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:54,068 - INFO - number of supporting files: 2
+2024-12-05 09:35:54,068 - INFO - supporting data file UUID: 0534fd24-c760-462e-b288-c3ea9fe721c8.
+2024-12-05 09:35:54,068 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVTZ.0534fd24-c760-462e-b288-c3ea9fe721c8.gz.
+2024-12-05 09:35:54,068 - INFO - assuming fcidump.si_h2_singlet_cc-pVTZ.0534fd24-c760-462e-b288-c3ea9fe721c8.gz is an FCIDUMP file.
+2024-12-05 09:35:54,077 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:54,078 - INFO - instance_data_object_uuid 0534fd24-c760-462e-b288-c3ea9fe721c8 is already in the feature database.  Skipping it!
+2024-12-05 09:35:54,078 - INFO - supporting data file UUID: fd38acc2-879f-4343-9948-f08f6e83f44c.
+2024-12-05 09:35:54,078 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVTZ.fd38acc2-879f-4343-9948-f08f6e83f44c.chk.
+2024-12-05 09:35:54,078 - INFO - assuming si_h2_singlet_cc-pVTZ.fd38acc2-879f-4343-9948-f08f6e83f44c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:54,078 - INFO - parsing ../problem_instances/problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json
+2024-12-05 09:35:54,078 - INFO - problem_instance UUID: 0c1dfb55-f021-409a-80b1-79c8c2908095
+2024-12-05 09:35:54,078 - INFO - problem_instance short name: si2_h6_0
+2024-12-05 09:35:54,078 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-05 09:35:54,078 - INFO - task UUID: 109f95c5-8561-458c-8f41-72be596b87e6...
+2024-12-05 09:35:54,080 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:54,080 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:54,080 - INFO - number of supporting files: 2
+2024-12-05 09:35:54,080 - INFO - supporting data file UUID: bdb74fe0-4d88-4e9f-8354-7ff891c21b5b.
+2024-12-05 09:35:54,080 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si2_h6_cc-pVDZ.bdb74fe0-4d88-4e9f-8354-7ff891c21b5b.gz.
+2024-12-05 09:35:54,080 - INFO - assuming fcidump.si2_h6_cc-pVDZ.bdb74fe0-4d88-4e9f-8354-7ff891c21b5b.gz is an FCIDUMP file.
+2024-12-05 09:35:54,090 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:54,090 - INFO - instance_data_object_uuid bdb74fe0-4d88-4e9f-8354-7ff891c21b5b is already in the feature database.  Skipping it!
+2024-12-05 09:35:54,091 - INFO - supporting data file UUID: 6494dcb3-de3a-4bd2-bd92-a121241b95aa.
+2024-12-05 09:35:54,091 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si2_h6_cc-pVDZ.6494dcb3-de3a-4bd2-bd92-a121241b95aa.chk.
+2024-12-05 09:35:54,091 - INFO - assuming si2_h6_cc-pVDZ.6494dcb3-de3a-4bd2-bd92-a121241b95aa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:54,091 - INFO - parsing ../problem_instances/problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json
+2024-12-05 09:35:54,091 - INFO - problem_instance UUID: ea2e13c5-6d80-466e-bd6b-6289e10ed82b
+2024-12-05 09:35:54,091 - INFO - problem_instance short name: h_o_cl_0
+2024-12-05 09:35:54,091 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-05 09:35:54,091 - INFO - task UUID: bd44e482-057d-42c3-a052-cbd952fa8025...
+2024-12-05 09:35:54,092 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:54,092 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:54,092 - INFO - number of supporting files: 2
+2024-12-05 09:35:54,092 - INFO - supporting data file UUID: 95dec49b-7d4e-4889-9e31-97e21db7b329.
+2024-12-05 09:35:54,092 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz.
+2024-12-05 09:35:54,092 - INFO - assuming fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz is an FCIDUMP file.
+2024-12-05 09:35:54,102 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:54,102 - INFO - instance_data_object_uuid 95dec49b-7d4e-4889-9e31-97e21db7b329 is already in the feature database.  Skipping it!
+2024-12-05 09:35:54,102 - INFO - supporting data file UUID: aa593c42-1dff-4302-b3f6-85eb6945f108.
+2024-12-05 09:35:54,102 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk.
+2024-12-05 09:35:54,103 - INFO - assuming h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:54,103 - INFO - task UUID: fea4b4a2-64a1-45c3-a760-83aec702bdca...
+2024-12-05 09:35:54,104 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:54,104 - INFO - number of orbitals:  78
+2024-12-05 09:35:54,104 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 09:35:54,104 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 09:35:54,104 - INFO - moving on ...
+2024-12-05 09:35:54,104 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
+2024-12-05 09:35:54,104 - INFO - problem_instance UUID: 3aaf0bb4-b412-4746-922a-c380b4024d00
+2024-12-05 09:35:54,104 - INFO - problem_instance short name: planted_solution_0007
+2024-12-05 09:35:54,104 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-05 09:35:54,104 - INFO - task UUID: d3c058ec-9b13-4a9a-aba0-d3f19091c47b...
+2024-12-05 09:35:54,105 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:54,106 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:54,106 - INFO - number of supporting files: 1
+2024-12-05 09:35:54,106 - INFO - supporting data file UUID: c594d63e-29c7-462a-b385-f70c6d7d8350.
+2024-12-05 09:35:54,106 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz.
+2024-12-05 09:35:54,106 - INFO - assuming fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz is an FCIDUMP file.
+2024-12-05 09:35:54,115 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:54,115 - INFO - instance_data_object_uuid c594d63e-29c7-462a-b385-f70c6d7d8350 is already in the feature database.  Skipping it!
+2024-12-05 09:35:54,116 - INFO - parsing ../problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
+2024-12-05 09:35:54,116 - INFO - problem_instance UUID: dc8bdc56-5ebd-4996-6b81-81b1a06d8c76
+2024-12-05 09:35:54,116 - INFO - problem_instance short name: blue_dimer
+2024-12-05 09:35:54,116 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-05 09:35:54,116 - INFO - task UUID: 9da97ef6-4bad-4c82-8576-9b8e539a7ba8...
+2024-12-05 09:35:54,116 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:54,116 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:54,116 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:54,117 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:54,118 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:54,118 - INFO - number of supporting files: 1
+2024-12-05 09:35:54,118 - INFO - supporting data file UUID: 46967cfc-d867-40e8-bef0-9655c46cef29.
+2024-12-05 09:35:54,118 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz.
+2024-12-05 09:35:54,118 - INFO - assuming fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz is an FCIDUMP file.
+2024-12-05 09:35:54,128 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:54,128 - INFO - instance_data_object_uuid 46967cfc-d867-40e8-bef0-9655c46cef29 is already in the feature database.  Skipping it!
+2024-12-05 09:35:54,128 - INFO - task UUID: f20db1b1-86e3-4ddf-96ff-a6d37f331935...
+2024-12-05 09:35:54,128 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:54,128 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:54,128 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:54,130 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:54,130 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:54,130 - INFO - number of supporting files: 1
+2024-12-05 09:35:54,130 - INFO - supporting data file UUID: 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.
+2024-12-05 09:35:54,130 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz.
+2024-12-05 09:35:54,130 - INFO - assuming fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz is an FCIDUMP file.
+2024-12-05 09:35:54,140 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:54,141 - INFO - instance_data_object_uuid 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5 is already in the feature database.  Skipping it!
+2024-12-05 09:35:54,141 - INFO - task UUID: 742be33c-0982-4b06-b324-1d86242e28d9...
+2024-12-05 09:35:54,141 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:54,141 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:54,141 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:54,142 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:54,143 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:54,143 - INFO - number of supporting files: 1
+2024-12-05 09:35:54,143 - INFO - supporting data file UUID: 7db0f859-073f-46af-9325-016a67229a4b.
+2024-12-05 09:35:54,143 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz.
+2024-12-05 09:35:54,143 - INFO - assuming fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz is an FCIDUMP file.
+2024-12-05 09:35:54,153 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:54,153 - INFO - instance_data_object_uuid 7db0f859-073f-46af-9325-016a67229a4b is already in the feature database.  Skipping it!
+2024-12-05 09:35:54,153 - INFO - task UUID: 3b49563d-948a-4ecb-84a0-d3c0c2c0d217...
+2024-12-05 09:35:54,154 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:54,154 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:54,154 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:54,155 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:54,155 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:54,156 - INFO - number of supporting files: 1
+2024-12-05 09:35:54,156 - INFO - supporting data file UUID: 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.
+2024-12-05 09:35:54,156 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz.
+2024-12-05 09:35:54,156 - INFO - assuming fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz is an FCIDUMP file.
+2024-12-05 09:35:54,166 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:54,166 - INFO - instance_data_object_uuid 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b is already in the feature database.  Skipping it!
+2024-12-05 09:35:54,166 - INFO - task UUID: 950da653-13ce-4cd7-95d8-5045ab03d4bc...
+2024-12-05 09:35:54,166 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:54,166 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:54,166 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:54,167 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:54,168 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:54,168 - INFO - number of supporting files: 1
+2024-12-05 09:35:54,168 - INFO - supporting data file UUID: a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.
+2024-12-05 09:35:54,168 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz.
+2024-12-05 09:35:54,168 - INFO - assuming fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz is an FCIDUMP file.
+2024-12-05 09:35:54,178 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:54,179 - INFO - instance_data_object_uuid a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae is already in the feature database.  Skipping it!
+2024-12-05 09:35:54,179 - INFO - task UUID: 13821f5c-78a6-485c-9006-a17a234cde9f...
+2024-12-05 09:35:54,179 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:54,179 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:54,179 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:54,180 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:54,181 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:54,181 - INFO - number of supporting files: 1
+2024-12-05 09:35:54,181 - INFO - supporting data file UUID: d9707874-28d5-48b6-824e-a2e6c8753437.
+2024-12-05 09:35:54,181 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz.
+2024-12-05 09:35:54,181 - INFO - assuming fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz is an FCIDUMP file.
+2024-12-05 09:35:54,192 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:54,192 - INFO - instance_data_object_uuid d9707874-28d5-48b6-824e-a2e6c8753437 is already in the feature database.  Skipping it!
+2024-12-05 09:35:54,192 - INFO - task UUID: 765594e5-44ac-41a2-89a7-f2ac03536379...
+2024-12-05 09:35:54,192 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:54,193 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:54,193 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:54,194 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:54,194 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:54,194 - INFO - number of supporting files: 1
+2024-12-05 09:35:54,194 - INFO - supporting data file UUID: 727ab190-e399-4bb6-a9b3-20ae57789bac.
+2024-12-05 09:35:54,194 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz.
+2024-12-05 09:35:54,194 - INFO - assuming fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz is an FCIDUMP file.
+2024-12-05 09:35:54,204 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:54,204 - INFO - instance_data_object_uuid 727ab190-e399-4bb6-a9b3-20ae57789bac is already in the feature database.  Skipping it!
+2024-12-05 09:35:54,205 - INFO - task UUID: 858b9683-fc6c-4ebe-8c33-27f0d848f24f...
+2024-12-05 09:35:54,205 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:54,205 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:54,205 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:54,206 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:54,207 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:54,207 - INFO - number of supporting files: 1
+2024-12-05 09:35:54,207 - INFO - supporting data file UUID: e986eb83-6b9d-439e-85ca-a9b931eef4a2.
+2024-12-05 09:35:54,207 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz.
+2024-12-05 09:35:54,207 - INFO - assuming fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz is an FCIDUMP file.
+2024-12-05 09:35:54,217 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:54,217 - INFO - instance_data_object_uuid e986eb83-6b9d-439e-85ca-a9b931eef4a2 is already in the feature database.  Skipping it!
+2024-12-05 09:35:54,217 - INFO - task UUID: 1a013e9f-7eab-4a1b-b486-1d9e2d99e754...
+2024-12-05 09:35:54,217 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:54,217 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:54,217 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:54,218 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:54,219 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:54,219 - INFO - number of supporting files: 1
+2024-12-05 09:35:54,219 - INFO - supporting data file UUID: 6bf3207c-664b-4ed3-8e74-82b42e277234.
+2024-12-05 09:35:54,219 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz.
+2024-12-05 09:35:54,219 - INFO - assuming fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz is an FCIDUMP file.
+2024-12-05 09:35:54,229 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:54,229 - INFO - instance_data_object_uuid 6bf3207c-664b-4ed3-8e74-82b42e277234 is already in the feature database.  Skipping it!
+2024-12-05 09:35:54,229 - INFO - task UUID: 001a0d11-165a-49c5-a334-643023029f40...
+2024-12-05 09:35:54,229 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:54,230 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:54,230 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:54,231 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:54,231 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:54,231 - INFO - number of supporting files: 1
+2024-12-05 09:35:54,231 - INFO - supporting data file UUID: fb3ecfad-6450-423e-aa58-d5cddab6f0f6.
+2024-12-05 09:35:54,231 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz.
+2024-12-05 09:35:54,232 - INFO - assuming fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz is an FCIDUMP file.
+2024-12-05 09:35:54,241 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:54,242 - INFO - instance_data_object_uuid fb3ecfad-6450-423e-aa58-d5cddab6f0f6 is already in the feature database.  Skipping it!
+2024-12-05 09:35:54,242 - INFO - task UUID: 1c9508e3-b9fe-44f1-ae58-c6339ef43f47...
+2024-12-05 09:35:54,242 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:54,242 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:54,242 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:54,243 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:54,243 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:54,244 - INFO - number of supporting files: 1
+2024-12-05 09:35:54,244 - INFO - supporting data file UUID: dc406285-bac1-4b99-afbf-06728b7d699b.
+2024-12-05 09:35:54,244 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz.
+2024-12-05 09:35:54,244 - INFO - assuming fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz is an FCIDUMP file.
+2024-12-05 09:35:54,253 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:54,253 - INFO - instance_data_object_uuid dc406285-bac1-4b99-afbf-06728b7d699b is already in the feature database.  Skipping it!
+2024-12-05 09:35:54,253 - INFO - task UUID: 6713517a-ab65-4381-aae1-0839dcd6c1a0...
+2024-12-05 09:35:54,253 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 09:35:54,254 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 09:35:54,254 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 09:35:54,255 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:54,255 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:54,255 - INFO - number of supporting files: 1
+2024-12-05 09:35:54,255 - INFO - supporting data file UUID: af9d6a83-7898-4c13-80eb-a83a533ebf2d.
+2024-12-05 09:35:54,255 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz.
+2024-12-05 09:35:54,255 - INFO - assuming fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz is an FCIDUMP file.
+2024-12-05 09:35:54,265 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:54,265 - INFO - instance_data_object_uuid af9d6a83-7898-4c13-80eb-a83a533ebf2d is already in the feature database.  Skipping it!
+2024-12-05 09:35:54,266 - INFO - parsing ../problem_instances/problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json
+2024-12-05 09:35:54,266 - INFO - problem_instance UUID: 8846a90e-96cb-4bc3-ad06-5388212f728e
+2024-12-05 09:35:54,266 - INFO - problem_instance short name: h_c_n_0
+2024-12-05 09:35:54,266 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-05 09:35:54,266 - INFO - task UUID: 94db0c2c-89f6-4c3d-b886-a3a6a2bdad1d...
+2024-12-05 09:35:54,267 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:54,267 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:54,267 - INFO - number of supporting files: 2
+2024-12-05 09:35:54,267 - INFO - supporting data file UUID: 8ab023ed-7cdf-49e6-87d9-369a13f2ac82.
+2024-12-05 09:35:54,267 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz.
+2024-12-05 09:35:54,267 - INFO - assuming fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz is an FCIDUMP file.
+2024-12-05 09:35:54,277 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:54,277 - INFO - instance_data_object_uuid 8ab023ed-7cdf-49e6-87d9-369a13f2ac82 is already in the feature database.  Skipping it!
+2024-12-05 09:35:54,277 - INFO - supporting data file UUID: 46053168-a236-4e18-a305-965bdce3e019.
+2024-12-05 09:35:54,277 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk.
+2024-12-05 09:35:54,277 - INFO - assuming h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 09:35:54,277 - INFO - task UUID: c5ef4702-fc8d-4168-b594-8d5872fdb523...
+2024-12-05 09:35:54,279 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 09:35:54,279 - INFO - attempting to process the Hamiltonian...
+2024-12-05 09:35:54,279 - INFO - number of supporting files: 2
+2024-12-05 09:35:54,279 - INFO - supporting data file UUID: 6fdfd37c-a5dc-4481-b08e-87dcfec8a4de.
+2024-12-05 09:35:54,279 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_c_n_cc-pVTZ.6fdfd37c-a5dc-4481-b08e-87dcfec8a4de.gz.
+2024-12-05 09:35:54,279 - INFO - assuming fcidump.h_c_n_cc-pVTZ.6fdfd37c-a5dc-4481-b08e-87dcfec8a4de.gz is an FCIDUMP file.
+2024-12-05 09:35:54,289 - INFO - number of entries in Hamiltonian_features.csv:  167
+2024-12-05 09:35:54,289 - INFO - did NOT find instance_data_object_uuid 6fdfd37c-a5dc-4481-b08e-87dcfec8a4de in database.
+2024-12-05 09:35:54,289 - INFO - Processing instance_data_object_uuid 6fdfd37c-a5dc-4481-b08e-87dcfec8a4de ...
+2024-12-05 09:35:54,289 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_c_n_cc-pVTZ.6fdfd37c-a5dc-4481-b08e-87dcfec8a4de.gz...
+2024-12-05 09:35:54,294 - INFO - Connected (version 2.0, client 0)
+2024-12-05 09:35:54,808 - INFO - Authentication (publickey) successful!
+2024-12-05 09:35:54,833 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-05 09:35:59,137 - INFO - [chan 0] sftp session closed.
+2024-12-05 09:35:59,137 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-05 09:35:59,137 - INFO - decompressing file fcidump.h_c_n_cc-pVTZ.6fdfd37c-a5dc-4481-b08e-87dcfec8a4de.gz...
+2024-12-05 09:35:59,990 - INFO - this script has been running for 23.49 hours.
+2024-12-05 09:35:59,990 - INFO - ===============================================
+2024-12-05 09:35:59,990 - INFO - calculating Hamiltonian features...
+2024-12-05 09:35:59,990 - INFO - reading data from fcidump.h_c_n_cc-pVTZ.6fdfd37c-a5dc-4481-b08e-87dcfec8a4de
+2024-12-05 09:36:07,497 - INFO - finished reading FCIDUMP data.
+2024-12-05 09:36:07,497 - INFO - data['NORB']: 74
+2024-12-05 09:36:07,497 - INFO - len(data['H1']): 74
+2024-12-05 09:36:07,497 - INFO - ao2mo.restore...
+2024-12-05 09:36:07,543 - INFO - done.
+2024-12-05 09:36:07,543 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-05 09:36:07,543 - INFO - done.
+2024-12-05 09:36:07,543 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-05 10:30:03,303 - INFO - done.
+2024-12-05 10:30:03,303 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-05 10:35:07,373 - INFO - done.
+2024-12-05 10:35:07,373 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-05 10:35:39,968 - INFO - done.
+2024-12-05 10:35:39,968 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-05 10:35:46,545 - INFO - done.
+2024-12-05 10:35:46,545 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-05 10:35:46,545 - INFO - done.
+2024-12-05 10:35:46,545 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-05 10:35:46,546 - INFO - done.
+2024-12-05 10:35:49,275 - INFO - Hamiltonian features calculation run time (seconds): 3589.285261
+2024-12-05 10:35:49,276 - INFO - wrote df_eigs to file: df_eigs.6fdfd37c-a5dc-4481-b08e-87dcfec8a4de.bin
+2024-12-05 10:35:49,276 - INFO - deleting file fcidump.h_c_n_cc-pVTZ.6fdfd37c-a5dc-4481-b08e-87dcfec8a4de.
+2024-12-05 10:35:49,294 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-05 10:35:49,301 - INFO - this script has been running for 24.49 hours.
+2024-12-05 10:35:49,301 - INFO - supporting data file UUID: 6e127086-f92c-4ff5-ab61-7999670be0e7.
+2024-12-05 10:35:49,301 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_c_n_cc-pVTZ.6e127086-f92c-4ff5-ab61-7999670be0e7.chk.
+2024-12-05 10:35:49,301 - INFO - assuming h_c_n_cc-pVTZ.6e127086-f92c-4ff5-ab61-7999670be0e7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 10:35:49,301 - INFO - parsing ../problem_instances/problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json
+2024-12-05 10:35:49,301 - INFO - problem_instance UUID: bcc86483-2a7e-4271-b6fc-238ef5e682f6
+2024-12-05 10:35:49,301 - INFO - problem_instance short name: VO_0
+2024-12-05 10:35:49,301 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-05 10:35:49,301 - INFO - task UUID: 63c089b2-1940-4301-89d6-93ecc98c07f1...
+2024-12-05 10:35:49,303 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,303 - INFO - number of orbitals:  76
+2024-12-05 10:35:49,303 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 10:35:49,303 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 10:35:49,303 - INFO - moving on ...
+2024-12-05 10:35:49,303 - INFO - parsing ../problem_instances/problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json
+2024-12-05 10:35:49,303 - INFO - problem_instance UUID: f90280cc-c860-4ff1-a9ec-4841cec989f7
+2024-12-05 10:35:49,303 - INFO - problem_instance short name: c_s_0
+2024-12-05 10:35:49,303 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-05 10:35:49,303 - INFO - task UUID: 886855d3-f1a7-4004-a736-417360e81d0a...
+2024-12-05 10:35:49,304 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,304 - INFO - attempting to process the Hamiltonian...
+2024-12-05 10:35:49,305 - INFO - number of supporting files: 2
+2024-12-05 10:35:49,305 - INFO - supporting data file UUID: 1c5f7390-3d26-4730-addd-b0fbd7591169.
+2024-12-05 10:35:49,305 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz.
+2024-12-05 10:35:49,305 - INFO - assuming fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz is an FCIDUMP file.
+2024-12-05 10:35:49,314 - INFO - number of entries in Hamiltonian_features.csv:  168
+2024-12-05 10:35:49,315 - INFO - instance_data_object_uuid 1c5f7390-3d26-4730-addd-b0fbd7591169 is already in the feature database.  Skipping it!
+2024-12-05 10:35:49,315 - INFO - supporting data file UUID: 402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.
+2024-12-05 10:35:49,315 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk.
+2024-12-05 10:35:49,315 - INFO - assuming c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 10:35:49,315 - INFO - task UUID: 57830810-1133-4c19-9a19-30183dd86a9f...
+2024-12-05 10:35:49,316 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,316 - INFO - attempting to process the Hamiltonian...
+2024-12-05 10:35:49,316 - INFO - number of supporting files: 2
+2024-12-05 10:35:49,316 - INFO - supporting data file UUID: f895f408-4aa7-47e2-a903-c26b963b399e.
+2024-12-05 10:35:49,316 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVTZ.f895f408-4aa7-47e2-a903-c26b963b399e.gz.
+2024-12-05 10:35:49,316 - INFO - assuming fcidump.c_s_cc-pVTZ.f895f408-4aa7-47e2-a903-c26b963b399e.gz is an FCIDUMP file.
+2024-12-05 10:35:49,326 - INFO - number of entries in Hamiltonian_features.csv:  168
+2024-12-05 10:35:49,326 - INFO - instance_data_object_uuid f895f408-4aa7-47e2-a903-c26b963b399e is already in the feature database.  Skipping it!
+2024-12-05 10:35:49,326 - INFO - supporting data file UUID: 3e7f8c2d-ae2e-446c-99ff-3366d03c24d5.
+2024-12-05 10:35:49,326 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_s_cc-pVTZ.3e7f8c2d-ae2e-446c-99ff-3366d03c24d5.chk.
+2024-12-05 10:35:49,326 - INFO - assuming c_s_cc-pVTZ.3e7f8c2d-ae2e-446c-99ff-3366d03c24d5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 10:35:49,326 - INFO - parsing ../problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json
+2024-12-05 10:35:49,326 - INFO - problem_instance UUID: b8fe08a4-82fe-4636-9812-b1e0666f95b5
+2024-12-05 10:35:49,326 - INFO - problem_instance short name: Cr_0
+2024-12-05 10:35:49,327 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-05 10:35:49,327 - INFO - task UUID: 5d85532e-9116-48a1-9810-7925c9ed9c57...
+2024-12-05 10:35:49,328 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,328 - INFO - attempting to process the Hamiltonian...
+2024-12-05 10:35:49,328 - INFO - number of supporting files: 2
+2024-12-05 10:35:49,328 - INFO - supporting data file UUID: be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.
+2024-12-05 10:35:49,328 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr0_vdz.be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.gz.
+2024-12-05 10:35:49,328 - INFO - assuming fcidump.Cr0_vdz.be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.gz is an FCIDUMP file.
+2024-12-05 10:35:49,338 - INFO - number of entries in Hamiltonian_features.csv:  168
+2024-12-05 10:35:49,338 - INFO - instance_data_object_uuid be2e7f6c-ccba-45ce-a42b-bd1d828b2d18 is already in the feature database.  Skipping it!
+2024-12-05 10:35:49,338 - INFO - supporting data file UUID: 40f36526-3534-4688-8bd5-9cb9e1a8a6c8.
+2024-12-05 10:35:49,338 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cr0_vdz.40f36526-3534-4688-8bd5-9cb9e1a8a6c8.chk.
+2024-12-05 10:35:49,338 - INFO - assuming Cr0_vdz.40f36526-3534-4688-8bd5-9cb9e1a8a6c8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 10:35:49,338 - INFO - task UUID: 35b59fd4-e046-4d69-ba52-4b94a7777ac3...
+2024-12-05 10:35:49,339 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,339 - INFO - number of orbitals:  88
+2024-12-05 10:35:49,339 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 10:35:49,339 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 10:35:49,339 - INFO - moving on ...
+2024-12-05 10:35:49,339 - INFO - parsing ../problem_instances/problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
+2024-12-05 10:35:49,340 - INFO - problem_instance UUID: cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8
+2024-12-05 10:35:49,340 - INFO - problem_instance short name: mn_mono
+2024-12-05 10:35:49,340 - INFO - contains 8 associated tasks (Hamiltonians).
+2024-12-05 10:35:49,340 - INFO - task UUID: de3ea361-c2d3-4ab6-add4-ccd43cea6aa8...
+2024-12-05 10:35:49,340 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 10:35:49,340 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 10:35:49,340 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 10:35:49,341 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,341 - INFO - attempting to process the Hamiltonian...
+2024-12-05 10:35:49,342 - INFO - number of supporting files: 1
+2024-12-05 10:35:49,342 - INFO - supporting data file UUID: 68af0b80-3d27-4aba-84f9-bcdd30a9255b.
+2024-12-05 10:35:49,342 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz.
+2024-12-05 10:35:49,342 - INFO - assuming fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz is an FCIDUMP file.
+2024-12-05 10:35:49,351 - INFO - number of entries in Hamiltonian_features.csv:  168
+2024-12-05 10:35:49,351 - INFO - instance_data_object_uuid 68af0b80-3d27-4aba-84f9-bcdd30a9255b is already in the feature database.  Skipping it!
+2024-12-05 10:35:49,351 - INFO - task UUID: 6c39d3a7-c71a-4049-a8c7-3a3a4b61d8da...
+2024-12-05 10:35:49,351 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 10:35:49,352 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 10:35:49,352 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 10:35:49,353 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,353 - INFO - attempting to process the Hamiltonian...
+2024-12-05 10:35:49,353 - INFO - number of supporting files: 1
+2024-12-05 10:35:49,353 - INFO - supporting data file UUID: 28a7820f-63fe-4920-aeec-a7ffe7e55d83.
+2024-12-05 10:35:49,353 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz.
+2024-12-05 10:35:49,353 - INFO - assuming fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz is an FCIDUMP file.
+2024-12-05 10:35:49,363 - INFO - number of entries in Hamiltonian_features.csv:  168
+2024-12-05 10:35:49,363 - INFO - instance_data_object_uuid 28a7820f-63fe-4920-aeec-a7ffe7e55d83 is already in the feature database.  Skipping it!
+2024-12-05 10:35:49,363 - INFO - task UUID: 1ade03f3-06b1-4e95-b271-fea5a6343829...
+2024-12-05 10:35:49,363 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 10:35:49,363 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 10:35:49,364 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 10:35:49,365 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,365 - INFO - attempting to process the Hamiltonian...
+2024-12-05 10:35:49,365 - INFO - number of supporting files: 1
+2024-12-05 10:35:49,365 - INFO - supporting data file UUID: f738fcd6-7ddc-4d70-8ff9-4019e3718b04.
+2024-12-05 10:35:49,365 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz.
+2024-12-05 10:35:49,365 - INFO - assuming fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz is an FCIDUMP file.
+2024-12-05 10:35:49,375 - INFO - number of entries in Hamiltonian_features.csv:  168
+2024-12-05 10:35:49,375 - INFO - instance_data_object_uuid f738fcd6-7ddc-4d70-8ff9-4019e3718b04 is already in the feature database.  Skipping it!
+2024-12-05 10:35:49,375 - INFO - task UUID: ff0da1e2-2c76-4589-aefa-c13bb1a1ef8f...
+2024-12-05 10:35:49,375 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 10:35:49,375 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 10:35:49,375 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 10:35:49,377 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,377 - INFO - attempting to process the Hamiltonian...
+2024-12-05 10:35:49,377 - INFO - number of supporting files: 1
+2024-12-05 10:35:49,377 - INFO - supporting data file UUID: 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.
+2024-12-05 10:35:49,377 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz.
+2024-12-05 10:35:49,377 - INFO - assuming fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz is an FCIDUMP file.
+2024-12-05 10:35:49,387 - INFO - number of entries in Hamiltonian_features.csv:  168
+2024-12-05 10:35:49,387 - INFO - instance_data_object_uuid 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b is already in the feature database.  Skipping it!
+2024-12-05 10:35:49,387 - INFO - task UUID: a9c90f98-6557-44d2-9ca0-0c9122f4080c...
+2024-12-05 10:35:49,387 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 10:35:49,387 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 10:35:49,387 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 10:35:49,389 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,389 - INFO - attempting to process the Hamiltonian...
+2024-12-05 10:35:49,389 - INFO - number of supporting files: 1
+2024-12-05 10:35:49,389 - INFO - supporting data file UUID: 027490ba-34f9-4340-89ab-27fd110d2821.
+2024-12-05 10:35:49,389 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz.
+2024-12-05 10:35:49,389 - INFO - assuming fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz is an FCIDUMP file.
+2024-12-05 10:35:49,399 - INFO - number of entries in Hamiltonian_features.csv:  168
+2024-12-05 10:35:49,399 - INFO - instance_data_object_uuid 027490ba-34f9-4340-89ab-27fd110d2821 is already in the feature database.  Skipping it!
+2024-12-05 10:35:49,399 - INFO - task UUID: a16168e2-98cd-430d-a180-84f64b4d5e75...
+2024-12-05 10:35:49,399 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 10:35:49,399 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 10:35:49,399 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 10:35:49,400 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,401 - INFO - attempting to process the Hamiltonian...
+2024-12-05 10:35:49,401 - INFO - number of supporting files: 1
+2024-12-05 10:35:49,401 - INFO - supporting data file UUID: bae2da57-6a69-483e-95bc-b77f72ebfba8.
+2024-12-05 10:35:49,401 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz.
+2024-12-05 10:35:49,401 - INFO - assuming fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz is an FCIDUMP file.
+2024-12-05 10:35:49,411 - INFO - number of entries in Hamiltonian_features.csv:  168
+2024-12-05 10:35:49,411 - INFO - instance_data_object_uuid bae2da57-6a69-483e-95bc-b77f72ebfba8 is already in the feature database.  Skipping it!
+2024-12-05 10:35:49,411 - INFO - task UUID: 590c2f0b-964b-4d09-96ad-101a9be59cab...
+2024-12-05 10:35:49,411 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 10:35:49,411 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 10:35:49,412 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 10:35:49,412 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,413 - INFO - attempting to process the Hamiltonian...
+2024-12-05 10:35:49,413 - INFO - number of supporting files: 1
+2024-12-05 10:35:49,413 - INFO - supporting data file UUID: 72343006-774e-4192-b481-fa840ed25573.
+2024-12-05 10:35:49,413 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz.
+2024-12-05 10:35:49,413 - INFO - assuming fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz is an FCIDUMP file.
+2024-12-05 10:35:49,422 - INFO - number of entries in Hamiltonian_features.csv:  168
+2024-12-05 10:35:49,423 - INFO - instance_data_object_uuid 72343006-774e-4192-b481-fa840ed25573 is already in the feature database.  Skipping it!
+2024-12-05 10:35:49,423 - INFO - task UUID: 6e617348-d0b3-4b6d-9923-ea54ba5cf751...
+2024-12-05 10:35:49,423 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 10:35:49,423 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 10:35:49,423 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 10:35:49,424 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,425 - INFO - attempting to process the Hamiltonian...
+2024-12-05 10:35:49,425 - INFO - number of supporting files: 1
+2024-12-05 10:35:49,425 - INFO - supporting data file UUID: ea55abec-8253-445d-85fa-914948b5e5a5.
+2024-12-05 10:35:49,425 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz.
+2024-12-05 10:35:49,425 - INFO - assuming fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz is an FCIDUMP file.
+2024-12-05 10:35:49,433 - INFO - number of entries in Hamiltonian_features.csv:  168
+2024-12-05 10:35:49,434 - INFO - instance_data_object_uuid ea55abec-8253-445d-85fa-914948b5e5a5 is already in the feature database.  Skipping it!
+2024-12-05 10:35:49,434 - INFO - parsing ../problem_instances/problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json
+2024-12-05 10:35:49,434 - INFO - problem_instance UUID: 33c9a058-7a67-454c-856c-2519ba55b44d
+2024-12-05 10:35:49,434 - INFO - problem_instance short name: Fe_1
+2024-12-05 10:35:49,434 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-05 10:35:49,434 - INFO - task UUID: a7e26b10-bd6b-457c-978e-9050f6529007...
+2024-12-05 10:35:49,435 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,435 - INFO - attempting to process the Hamiltonian...
+2024-12-05 10:35:49,435 - INFO - number of supporting files: 2
+2024-12-05 10:35:49,435 - INFO - supporting data file UUID: b57e3b82-2511-4c00-a850-f6aeba98b0b2.
+2024-12-05 10:35:49,435 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe1_vdz.b57e3b82-2511-4c00-a850-f6aeba98b0b2.gz.
+2024-12-05 10:35:49,435 - INFO - assuming fcidump.Fe1_vdz.b57e3b82-2511-4c00-a850-f6aeba98b0b2.gz is an FCIDUMP file.
+2024-12-05 10:35:49,444 - INFO - number of entries in Hamiltonian_features.csv:  168
+2024-12-05 10:35:49,444 - INFO - instance_data_object_uuid b57e3b82-2511-4c00-a850-f6aeba98b0b2 is already in the feature database.  Skipping it!
+2024-12-05 10:35:49,445 - INFO - supporting data file UUID: eaab709a-c628-4295-85d0-412071d1d7cc.
+2024-12-05 10:35:49,445 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Fe1_vdz.eaab709a-c628-4295-85d0-412071d1d7cc.chk.
+2024-12-05 10:35:49,445 - INFO - assuming Fe1_vdz.eaab709a-c628-4295-85d0-412071d1d7cc.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 10:35:49,445 - INFO - task UUID: 6ab8d16c-b8f3-4780-b278-dad81646ca8c...
+2024-12-05 10:35:49,446 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,446 - INFO - number of orbitals:  88
+2024-12-05 10:35:49,446 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 10:35:49,446 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 10:35:49,446 - INFO - moving on ...
+2024-12-05 10:35:49,446 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
+2024-12-05 10:35:49,446 - INFO - problem_instance UUID: 766ba2da-e72a-4e03-a739-f97269026fc4
+2024-12-05 10:35:49,446 - INFO - problem_instance short name: planted_solution_0011
+2024-12-05 10:35:49,446 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-05 10:35:49,446 - INFO - task UUID: 0021e256-8e13-42db-839d-e9155e8af82c...
+2024-12-05 10:35:49,447 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,448 - INFO - attempting to process the Hamiltonian...
+2024-12-05 10:35:49,448 - INFO - number of supporting files: 1
+2024-12-05 10:35:49,448 - INFO - supporting data file UUID: befcf6f0-cfcb-49b7-b661-de48ad8a44c8.
+2024-12-05 10:35:49,448 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz.
+2024-12-05 10:35:49,448 - INFO - assuming fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz is an FCIDUMP file.
+2024-12-05 10:35:49,457 - INFO - number of entries in Hamiltonian_features.csv:  168
+2024-12-05 10:35:49,458 - INFO - instance_data_object_uuid befcf6f0-cfcb-49b7-b661-de48ad8a44c8 is already in the feature database.  Skipping it!
+2024-12-05 10:35:49,458 - INFO - parsing ../problem_instances/problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json
+2024-12-05 10:35:49,458 - INFO - problem_instance UUID: 1448d27d-bfa9-470f-a6c8-864a295b66f4
+2024-12-05 10:35:49,458 - INFO - problem_instance short name: Cu_0
+2024-12-05 10:35:49,458 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-05 10:35:49,458 - INFO - task UUID: 7f0518e8-e2c8-4912-8268-4de4cd504084...
+2024-12-05 10:35:49,459 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,459 - INFO - attempting to process the Hamiltonian...
+2024-12-05 10:35:49,459 - INFO - number of supporting files: 2
+2024-12-05 10:35:49,459 - INFO - supporting data file UUID: 48434e2f-f09e-474e-b98c-af180386a258.
+2024-12-05 10:35:49,459 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu0_vdz.48434e2f-f09e-474e-b98c-af180386a258.gz.
+2024-12-05 10:35:49,459 - INFO - assuming fcidump.Cu0_vdz.48434e2f-f09e-474e-b98c-af180386a258.gz is an FCIDUMP file.
+2024-12-05 10:35:49,468 - INFO - number of entries in Hamiltonian_features.csv:  168
+2024-12-05 10:35:49,468 - INFO - instance_data_object_uuid 48434e2f-f09e-474e-b98c-af180386a258 is already in the feature database.  Skipping it!
+2024-12-05 10:35:49,469 - INFO - supporting data file UUID: 08885387-3319-4489-9487-56a333abf06b.
+2024-12-05 10:35:49,469 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cu0_vdz.08885387-3319-4489-9487-56a333abf06b.chk.
+2024-12-05 10:35:49,469 - INFO - assuming Cu0_vdz.08885387-3319-4489-9487-56a333abf06b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 10:35:49,469 - INFO - task UUID: 0f5171c4-cf55-4a82-99a2-c72edebce9c9...
+2024-12-05 10:35:49,470 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,470 - INFO - number of orbitals:  88
+2024-12-05 10:35:49,470 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 10:35:49,470 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 10:35:49,470 - INFO - moving on ...
+2024-12-05 10:35:49,470 - INFO - parsing ../problem_instances/problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json
+2024-12-05 10:35:49,470 - INFO - problem_instance UUID: 18e1973e-d6cf-48d6-9ca4-c1af21ff7c98
+2024-12-05 10:35:49,470 - INFO - problem_instance short name: V_1
+2024-12-05 10:35:49,470 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-05 10:35:49,470 - INFO - task UUID: 6d0f8edd-507f-43d5-9960-9ad49532ee42...
+2024-12-05 10:35:49,471 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,472 - INFO - attempting to process the Hamiltonian...
+2024-12-05 10:35:49,472 - INFO - number of supporting files: 2
+2024-12-05 10:35:49,472 - INFO - supporting data file UUID: cf7aa422-2b82-4d7c-a031-8923e1fc8a41.
+2024-12-05 10:35:49,472 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V1_vdz.cf7aa422-2b82-4d7c-a031-8923e1fc8a41.gz.
+2024-12-05 10:35:49,472 - INFO - assuming fcidump.V1_vdz.cf7aa422-2b82-4d7c-a031-8923e1fc8a41.gz is an FCIDUMP file.
+2024-12-05 10:35:49,481 - INFO - number of entries in Hamiltonian_features.csv:  168
+2024-12-05 10:35:49,481 - INFO - instance_data_object_uuid cf7aa422-2b82-4d7c-a031-8923e1fc8a41 is already in the feature database.  Skipping it!
+2024-12-05 10:35:49,481 - INFO - supporting data file UUID: 722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.
+2024-12-05 10:35:49,481 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/V1_vdz.722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.chk.
+2024-12-05 10:35:49,481 - INFO - assuming V1_vdz.722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 10:35:49,481 - INFO - task UUID: 106deaf8-422f-4e06-bf25-6191abd6eecf...
+2024-12-05 10:35:49,482 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,483 - INFO - number of orbitals:  88
+2024-12-05 10:35:49,483 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 10:35:49,483 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 10:35:49,483 - INFO - moving on ...
+2024-12-05 10:35:49,483 - INFO - parsing ../problem_instances/problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
+2024-12-05 10:35:49,483 - INFO - problem_instance UUID: 664ec8e4-09d5-41cc-6266-ddb26219366f
+2024-12-05 10:35:49,483 - INFO - problem_instance short name: mo_n2
+2024-12-05 10:35:49,483 - INFO - contains 4 associated tasks (Hamiltonians).
+2024-12-05 10:35:49,483 - INFO - task UUID: 00ba4917-d66a-4335-819f-43390dfc9929...
+2024-12-05 10:35:49,483 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 10:35:49,483 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 10:35:49,483 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 10:35:49,484 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,485 - INFO - attempting to process the Hamiltonian...
+2024-12-05 10:35:49,485 - INFO - number of supporting files: 1
+2024-12-05 10:35:49,485 - INFO - supporting data file UUID: 23aa47ca-9afe-4086-bd97-75de310e033e.
+2024-12-05 10:35:49,485 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz.
+2024-12-05 10:35:49,485 - INFO - assuming fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz is an FCIDUMP file.
+2024-12-05 10:35:49,494 - INFO - number of entries in Hamiltonian_features.csv:  168
+2024-12-05 10:35:49,495 - INFO - instance_data_object_uuid 23aa47ca-9afe-4086-bd97-75de310e033e is already in the feature database.  Skipping it!
+2024-12-05 10:35:49,495 - INFO - task UUID: b9cc699a-80f8-4280-9731-23dee4d5a6a5...
+2024-12-05 10:35:49,495 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 10:35:49,495 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 10:35:49,495 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 10:35:49,496 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,496 - INFO - attempting to process the Hamiltonian...
+2024-12-05 10:35:49,496 - INFO - number of supporting files: 1
+2024-12-05 10:35:49,496 - INFO - supporting data file UUID: e10bd99a-435c-41cd-84f1-41bd67890fc7.
+2024-12-05 10:35:49,496 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.gz.
+2024-12-05 10:35:49,497 - INFO - assuming fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.gz is an FCIDUMP file.
+2024-12-05 10:35:49,505 - INFO - number of entries in Hamiltonian_features.csv:  168
+2024-12-05 10:35:49,506 - INFO - instance_data_object_uuid e10bd99a-435c-41cd-84f1-41bd67890fc7 is already in the feature database.  Skipping it!
+2024-12-05 10:35:49,506 - INFO - task UUID: dfd78a05-437d-4667-88d7-7e2a3384b816...
+2024-12-05 10:35:49,506 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 10:35:49,506 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 10:35:49,506 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 10:35:49,507 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,507 - INFO - attempting to process the Hamiltonian...
+2024-12-05 10:35:49,507 - INFO - number of supporting files: 1
+2024-12-05 10:35:49,507 - INFO - supporting data file UUID: b71baf3c-d5f0-4f8d-aead-648ba69a058e.
+2024-12-05 10:35:49,507 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.gz.
+2024-12-05 10:35:49,507 - INFO - assuming fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.gz is an FCIDUMP file.
+2024-12-05 10:35:49,516 - INFO - number of entries in Hamiltonian_features.csv:  168
+2024-12-05 10:35:49,517 - INFO - instance_data_object_uuid b71baf3c-d5f0-4f8d-aead-648ba69a058e is already in the feature database.  Skipping it!
+2024-12-05 10:35:49,517 - INFO - task UUID: 35c1aee4-4ef3-4e18-bc2a-377cf45e8fa1...
+2024-12-05 10:35:49,517 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 10:35:49,517 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 10:35:49,517 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 10:35:49,518 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,518 - INFO - attempting to process the Hamiltonian...
+2024-12-05 10:35:49,519 - INFO - number of supporting files: 1
+2024-12-05 10:35:49,519 - INFO - supporting data file UUID: 77c12db8-c32e-4f88-8552-9762a0fff763.
+2024-12-05 10:35:49,519 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz.
+2024-12-05 10:35:49,519 - INFO - assuming fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz is an FCIDUMP file.
+2024-12-05 10:35:49,528 - INFO - number of entries in Hamiltonian_features.csv:  168
+2024-12-05 10:35:49,528 - INFO - instance_data_object_uuid 77c12db8-c32e-4f88-8552-9762a0fff763 is already in the feature database.  Skipping it!
+2024-12-05 10:35:49,528 - INFO - parsing ../problem_instances/problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
+2024-12-05 10:35:49,529 - INFO - problem_instance UUID: 7213642b-5f16-48be-d5e5-2bc42ebb8526
+2024-12-05 10:35:49,529 - INFO - problem_instance short name: ru_mono
+2024-12-05 10:35:49,529 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-05 10:35:49,529 - INFO - task UUID: 5509795a-90ce-45d6-b03d-db956a5da5b2...
+2024-12-05 10:35:49,529 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 10:35:49,529 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 10:35:49,529 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 10:35:49,530 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,530 - INFO - attempting to process the Hamiltonian...
+2024-12-05 10:35:49,531 - INFO - number of supporting files: 1
+2024-12-05 10:35:49,531 - INFO - supporting data file UUID: cb60079d-5a30-4e3a-89d5-dbe95822df5e.
+2024-12-05 10:35:49,531 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz.
+2024-12-05 10:35:49,531 - INFO - assuming fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz is an FCIDUMP file.
+2024-12-05 10:35:49,540 - INFO - number of entries in Hamiltonian_features.csv:  168
+2024-12-05 10:35:49,540 - INFO - instance_data_object_uuid cb60079d-5a30-4e3a-89d5-dbe95822df5e is already in the feature database.  Skipping it!
+2024-12-05 10:35:49,541 - INFO - task UUID: bc3520b5-bf25-4a43-892c-8d7e9a690fe2...
+2024-12-05 10:35:49,541 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 10:35:49,541 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 10:35:49,541 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 10:35:49,542 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,542 - INFO - attempting to process the Hamiltonian...
+2024-12-05 10:35:49,542 - INFO - number of supporting files: 1
+2024-12-05 10:35:49,543 - INFO - supporting data file UUID: 4811297e-a8df-4150-9d4d-376fd0c6e9cd.
+2024-12-05 10:35:49,543 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz.
+2024-12-05 10:35:49,543 - INFO - assuming fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz is an FCIDUMP file.
+2024-12-05 10:35:49,552 - INFO - number of entries in Hamiltonian_features.csv:  168
+2024-12-05 10:35:49,552 - INFO - instance_data_object_uuid 4811297e-a8df-4150-9d4d-376fd0c6e9cd is already in the feature database.  Skipping it!
+2024-12-05 10:35:49,552 - INFO - task UUID: d937e005-3688-4138-9465-426798087395...
+2024-12-05 10:35:49,552 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 10:35:49,552 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 10:35:49,552 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 10:35:49,553 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,554 - INFO - attempting to process the Hamiltonian...
+2024-12-05 10:35:49,554 - INFO - number of supporting files: 1
+2024-12-05 10:35:49,554 - INFO - supporting data file UUID: 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.
+2024-12-05 10:35:49,554 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz.
+2024-12-05 10:35:49,554 - INFO - assuming fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz is an FCIDUMP file.
+2024-12-05 10:35:49,564 - INFO - number of entries in Hamiltonian_features.csv:  168
+2024-12-05 10:35:49,564 - INFO - instance_data_object_uuid 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b is already in the feature database.  Skipping it!
+2024-12-05 10:35:49,564 - INFO - task UUID: ace55695-1ca9-4153-8fd4-55ed6658cf8c...
+2024-12-05 10:35:49,564 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 10:35:49,565 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 10:35:49,565 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 10:35:49,567 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,567 - INFO - attempting to process the Hamiltonian...
+2024-12-05 10:35:49,567 - INFO - number of supporting files: 1
+2024-12-05 10:35:49,568 - INFO - supporting data file UUID: a2417602-4e97-4395-b3f0-1e29262c8053.
+2024-12-05 10:35:49,568 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz.
+2024-12-05 10:35:49,568 - INFO - assuming fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz is an FCIDUMP file.
+2024-12-05 10:35:49,578 - INFO - number of entries in Hamiltonian_features.csv:  168
+2024-12-05 10:35:49,578 - INFO - instance_data_object_uuid a2417602-4e97-4395-b3f0-1e29262c8053 is already in the feature database.  Skipping it!
+2024-12-05 10:35:49,578 - INFO - task UUID: dab492c3-27fe-4ac3-8c98-de2563caf66c...
+2024-12-05 10:35:49,578 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 10:35:49,578 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 10:35:49,578 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 10:35:49,579 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,580 - INFO - attempting to process the Hamiltonian...
+2024-12-05 10:35:49,580 - INFO - number of supporting files: 1
+2024-12-05 10:35:49,580 - INFO - supporting data file UUID: 51f7d629-9a0e-4688-8562-59a5f0c0a404.
+2024-12-05 10:35:49,580 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz.
+2024-12-05 10:35:49,580 - INFO - assuming fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz is an FCIDUMP file.
+2024-12-05 10:35:49,590 - INFO - number of entries in Hamiltonian_features.csv:  168
+2024-12-05 10:35:49,590 - INFO - instance_data_object_uuid 51f7d629-9a0e-4688-8562-59a5f0c0a404 is already in the feature database.  Skipping it!
+2024-12-05 10:35:49,590 - INFO - task UUID: a475af8e-cb0b-4533-906d-a6b8eda313e7...
+2024-12-05 10:35:49,590 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 10:35:49,590 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 10:35:49,590 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 10:35:49,591 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,592 - INFO - attempting to process the Hamiltonian...
+2024-12-05 10:35:49,592 - INFO - number of supporting files: 1
+2024-12-05 10:35:49,592 - INFO - supporting data file UUID: 7be1766a-b3f7-4779-9a69-f4358645831b.
+2024-12-05 10:35:49,592 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz.
+2024-12-05 10:35:49,592 - INFO - assuming fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz is an FCIDUMP file.
+2024-12-05 10:35:49,602 - INFO - number of entries in Hamiltonian_features.csv:  168
+2024-12-05 10:35:49,602 - INFO - instance_data_object_uuid 7be1766a-b3f7-4779-9a69-f4358645831b is already in the feature database.  Skipping it!
+2024-12-05 10:35:49,602 - INFO - parsing ../problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json
+2024-12-05 10:35:49,602 - INFO - problem_instance UUID: 19cada59-64cc-466c-8809-782a4f574dcc
+2024-12-05 10:35:49,602 - INFO - problem_instance short name: be_0
+2024-12-05 10:35:49,602 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-05 10:35:49,602 - INFO - task UUID: 3fb92ecd-bcbc-43dd-9f29-aa56ea646b75...
+2024-12-05 10:35:49,603 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,604 - INFO - attempting to process the Hamiltonian...
+2024-12-05 10:35:49,604 - INFO - number of supporting files: 2
+2024-12-05 10:35:49,604 - INFO - supporting data file UUID: cc2b3628-dc13-4a95-8765-37211a995068.
+2024-12-05 10:35:49,604 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz.
+2024-12-05 10:35:49,604 - INFO - assuming fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz is an FCIDUMP file.
+2024-12-05 10:35:49,613 - INFO - number of entries in Hamiltonian_features.csv:  168
+2024-12-05 10:35:49,614 - INFO - instance_data_object_uuid cc2b3628-dc13-4a95-8765-37211a995068 is already in the feature database.  Skipping it!
+2024-12-05 10:35:49,614 - INFO - supporting data file UUID: 79b642b0-4c36-4be3-813f-815ff5d4b99b.
+2024-12-05 10:35:49,614 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk.
+2024-12-05 10:35:49,614 - INFO - assuming be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 10:35:49,614 - INFO - task UUID: afdc2f74-eb52-41ae-b72a-30e5a4c07013...
+2024-12-05 10:35:49,615 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,615 - INFO - attempting to process the Hamiltonian...
+2024-12-05 10:35:49,615 - INFO - number of supporting files: 2
+2024-12-05 10:35:49,615 - INFO - supporting data file UUID: f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.
+2024-12-05 10:35:49,615 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVQZ.f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.gz.
+2024-12-05 10:35:49,616 - INFO - assuming fcidump.be_cc-pVQZ.f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.gz is an FCIDUMP file.
+2024-12-05 10:35:49,625 - INFO - number of entries in Hamiltonian_features.csv:  168
+2024-12-05 10:35:49,626 - INFO - instance_data_object_uuid f9afcdc1-ce5c-40dd-ae18-0afc933da5bb is already in the feature database.  Skipping it!
+2024-12-05 10:35:49,626 - INFO - supporting data file UUID: 26c5cd51-33c9-4c10-969e-07daa488861d.
+2024-12-05 10:35:49,626 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVQZ.26c5cd51-33c9-4c10-969e-07daa488861d.chk.
+2024-12-05 10:35:49,626 - INFO - assuming be_cc-pVQZ.26c5cd51-33c9-4c10-969e-07daa488861d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 10:35:49,626 - INFO - task UUID: 543e2ed4-a12d-495b-a246-1e4d905ad4a3...
+2024-12-05 10:35:49,627 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,627 - INFO - attempting to process the Hamiltonian...
+2024-12-05 10:35:49,627 - INFO - number of supporting files: 2
+2024-12-05 10:35:49,627 - INFO - supporting data file UUID: fdc83bd0-c9bd-47da-abee-99b743b36494.
+2024-12-05 10:35:49,627 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz.
+2024-12-05 10:35:49,627 - INFO - assuming fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz is an FCIDUMP file.
+2024-12-05 10:35:49,637 - INFO - number of entries in Hamiltonian_features.csv:  168
+2024-12-05 10:35:49,637 - INFO - instance_data_object_uuid fdc83bd0-c9bd-47da-abee-99b743b36494 is already in the feature database.  Skipping it!
+2024-12-05 10:35:49,637 - INFO - supporting data file UUID: fedfefb8-56ab-4bf5-8607-fe3950fd5962.
+2024-12-05 10:35:49,637 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk.
+2024-12-05 10:35:49,637 - INFO - assuming be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 10:35:49,637 - INFO - parsing ../problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json
+2024-12-05 10:35:49,637 - INFO - problem_instance UUID: edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76
+2024-12-05 10:35:49,637 - INFO - problem_instance short name: na2_0
+2024-12-05 10:35:49,637 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-05 10:35:49,637 - INFO - task UUID: 4fb7e994-8e7a-4acd-86d4-bb52db824cfc...
+2024-12-05 10:35:49,638 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,639 - INFO - attempting to process the Hamiltonian...
+2024-12-05 10:35:49,639 - INFO - number of supporting files: 2
+2024-12-05 10:35:49,639 - INFO - supporting data file UUID: 4ceb8edc-937e-4cb6-9e42-51b6760b2557.
+2024-12-05 10:35:49,639 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz.
+2024-12-05 10:35:49,639 - INFO - assuming fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz is an FCIDUMP file.
+2024-12-05 10:35:49,648 - INFO - number of entries in Hamiltonian_features.csv:  168
+2024-12-05 10:35:49,648 - INFO - instance_data_object_uuid 4ceb8edc-937e-4cb6-9e42-51b6760b2557 is already in the feature database.  Skipping it!
+2024-12-05 10:35:49,648 - INFO - supporting data file UUID: 2014a3d7-1779-4d85-810f-ab908557987f.
+2024-12-05 10:35:49,648 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk.
+2024-12-05 10:35:49,648 - INFO - assuming na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 10:35:49,648 - INFO - task UUID: f96de7fe-5c88-4083-8c48-72bc094cccfd...
+2024-12-05 10:35:49,649 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,650 - INFO - number of orbitals:  118
+2024-12-05 10:35:49,650 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 10:35:49,650 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 10:35:49,650 - INFO - moving on ...
+2024-12-05 10:35:49,650 - INFO - task UUID: 620e9ff4-07bf-4767-9237-d39aa659b8e5...
+2024-12-05 10:35:49,651 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,651 - INFO - attempting to process the Hamiltonian...
+2024-12-05 10:35:49,651 - INFO - number of supporting files: 2
+2024-12-05 10:35:49,651 - INFO - supporting data file UUID: c288da42-cf53-4437-a310-24bf3e35e008.
+2024-12-05 10:35:49,651 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na2_cc-pVTZ.c288da42-cf53-4437-a310-24bf3e35e008.gz.
+2024-12-05 10:35:49,651 - INFO - assuming fcidump.na2_cc-pVTZ.c288da42-cf53-4437-a310-24bf3e35e008.gz is an FCIDUMP file.
+2024-12-05 10:35:49,660 - INFO - number of entries in Hamiltonian_features.csv:  168
+2024-12-05 10:35:49,661 - INFO - instance_data_object_uuid c288da42-cf53-4437-a310-24bf3e35e008 is already in the feature database.  Skipping it!
+2024-12-05 10:35:49,661 - INFO - supporting data file UUID: 74e99e36-315d-4e29-a4c9-2ae0b1c932d6.
+2024-12-05 10:35:49,661 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na2_cc-pVTZ.74e99e36-315d-4e29-a4c9-2ae0b1c932d6.chk.
+2024-12-05 10:35:49,661 - INFO - assuming na2_cc-pVTZ.74e99e36-315d-4e29-a4c9-2ae0b1c932d6.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 10:35:49,661 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
+2024-12-05 10:35:49,661 - INFO - problem_instance UUID: bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8
+2024-12-05 10:35:49,661 - INFO - problem_instance short name: planted_solution_0010
+2024-12-05 10:35:49,661 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-05 10:35:49,661 - INFO - task UUID: 7cc1ed5c-0dcb-4315-9e51-2ae94b5cdd02...
+2024-12-05 10:35:49,662 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,662 - INFO - attempting to process the Hamiltonian...
+2024-12-05 10:35:49,662 - INFO - number of supporting files: 1
+2024-12-05 10:35:49,662 - INFO - supporting data file UUID: eea867d0-285e-462d-94ab-15579c782be7.
+2024-12-05 10:35:49,662 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz.
+2024-12-05 10:35:49,663 - INFO - assuming fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz is an FCIDUMP file.
+2024-12-05 10:35:49,672 - INFO - number of entries in Hamiltonian_features.csv:  168
+2024-12-05 10:35:49,672 - INFO - instance_data_object_uuid eea867d0-285e-462d-94ab-15579c782be7 is already in the feature database.  Skipping it!
+2024-12-05 10:35:49,672 - INFO - parsing ../problem_instances/problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json
+2024-12-05 10:35:49,673 - INFO - problem_instance UUID: a14a1e28-71c5-4e23-bf6e-dd9662a6df58
+2024-12-05 10:35:49,673 - INFO - problem_instance short name: V_0
+2024-12-05 10:35:49,673 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-05 10:35:49,673 - INFO - task UUID: 0f0c8766-4bf5-4c1e-991a-9dafe9bc8f27...
+2024-12-05 10:35:49,674 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,674 - INFO - attempting to process the Hamiltonian...
+2024-12-05 10:35:49,674 - INFO - number of supporting files: 2
+2024-12-05 10:35:49,674 - INFO - supporting data file UUID: 950e31e2-142f-480b-b0d1-174381bdb64a.
+2024-12-05 10:35:49,674 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V0_vdz.950e31e2-142f-480b-b0d1-174381bdb64a.gz.
+2024-12-05 10:35:49,674 - INFO - assuming fcidump.V0_vdz.950e31e2-142f-480b-b0d1-174381bdb64a.gz is an FCIDUMP file.
+2024-12-05 10:35:49,683 - INFO - number of entries in Hamiltonian_features.csv:  168
+2024-12-05 10:35:49,684 - INFO - instance_data_object_uuid 950e31e2-142f-480b-b0d1-174381bdb64a is already in the feature database.  Skipping it!
+2024-12-05 10:35:49,684 - INFO - supporting data file UUID: 5b236de2-1bb4-442b-8519-0af6e44d857d.
+2024-12-05 10:35:49,684 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/V0_vdz.5b236de2-1bb4-442b-8519-0af6e44d857d.chk.
+2024-12-05 10:35:49,684 - INFO - assuming V0_vdz.5b236de2-1bb4-442b-8519-0af6e44d857d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 10:35:49,684 - INFO - task UUID: 338f4b6e-775c-413b-a508-9132659ebbc3...
+2024-12-05 10:35:49,685 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,685 - INFO - number of orbitals:  88
+2024-12-05 10:35:49,685 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 10:35:49,685 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 10:35:49,685 - INFO - moving on ...
+2024-12-05 10:35:49,685 - INFO - parsing ../problem_instances/problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json
+2024-12-05 10:35:49,686 - INFO - problem_instance UUID: 68f1a091-8652-4095-ba31-56f0e02e27d3
+2024-12-05 10:35:49,686 - INFO - problem_instance short name: si_o_0
+2024-12-05 10:35:49,686 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-05 10:35:49,686 - INFO - task UUID: 88a6b9fd-e159-4059-9ee5-ba718fd624dc...
+2024-12-05 10:35:49,687 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,687 - INFO - attempting to process the Hamiltonian...
+2024-12-05 10:35:49,687 - INFO - number of supporting files: 2
+2024-12-05 10:35:49,687 - INFO - supporting data file UUID: ab244b36-ab52-4cce-b50a-2b04d8c548e7.
+2024-12-05 10:35:49,687 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz.
+2024-12-05 10:35:49,687 - INFO - assuming fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz is an FCIDUMP file.
+2024-12-05 10:35:49,696 - INFO - number of entries in Hamiltonian_features.csv:  168
+2024-12-05 10:35:49,697 - INFO - instance_data_object_uuid ab244b36-ab52-4cce-b50a-2b04d8c548e7 is already in the feature database.  Skipping it!
+2024-12-05 10:35:49,697 - INFO - supporting data file UUID: c2098b79-b369-4b4b-be59-d4e3953debbd.
+2024-12-05 10:35:49,697 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk.
+2024-12-05 10:35:49,697 - INFO - assuming si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 10:35:49,697 - INFO - task UUID: cca08104-f5f6-407f-9c62-faadc8f29bec...
+2024-12-05 10:35:49,698 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,698 - INFO - number of orbitals:  114
+2024-12-05 10:35:49,698 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 10:35:49,698 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 10:35:49,698 - INFO - moving on ...
+2024-12-05 10:35:49,698 - INFO - task UUID: 8aa559b0-3aae-4850-a2d7-14e037ce26c0...
+2024-12-05 10:35:49,699 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,699 - INFO - attempting to process the Hamiltonian...
+2024-12-05 10:35:49,700 - INFO - number of supporting files: 2
+2024-12-05 10:35:49,700 - INFO - supporting data file UUID: 1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7.
+2024-12-05 10:35:49,700 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVTZ.1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7.gz.
+2024-12-05 10:35:49,700 - INFO - assuming fcidump.si_o_cc-pVTZ.1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7.gz is an FCIDUMP file.
+2024-12-05 10:35:49,709 - INFO - number of entries in Hamiltonian_features.csv:  168
+2024-12-05 10:35:49,710 - INFO - instance_data_object_uuid 1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7 is already in the feature database.  Skipping it!
+2024-12-05 10:35:49,710 - INFO - supporting data file UUID: b37630a8-c0e0-4a2f-950f-b132623cf31c.
+2024-12-05 10:35:49,710 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_o_cc-pVTZ.b37630a8-c0e0-4a2f-950f-b132623cf31c.chk.
+2024-12-05 10:35:49,710 - INFO - assuming si_o_cc-pVTZ.b37630a8-c0e0-4a2f-950f-b132623cf31c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 10:35:49,710 - INFO - parsing ../problem_instances/problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json
+2024-12-05 10:35:49,710 - INFO - problem_instance UUID: 1d0b8322-24b3-407a-8246-07444bb020be
+2024-12-05 10:35:49,710 - INFO - problem_instance short name: s_o2_0
+2024-12-05 10:35:49,710 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-05 10:35:49,710 - INFO - task UUID: c7cd47fa-1bbd-4859-a0c8-3fd5c287c6db...
+2024-12-05 10:35:49,711 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,711 - INFO - attempting to process the Hamiltonian...
+2024-12-05 10:35:49,711 - INFO - number of supporting files: 2
+2024-12-05 10:35:49,711 - INFO - supporting data file UUID: 42f8e26e-4707-41e4-8b0a-c099a8a4145c.
+2024-12-05 10:35:49,711 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.s_o2_cc-pVDZ.42f8e26e-4707-41e4-8b0a-c099a8a4145c.gz.
+2024-12-05 10:35:49,712 - INFO - assuming fcidump.s_o2_cc-pVDZ.42f8e26e-4707-41e4-8b0a-c099a8a4145c.gz is an FCIDUMP file.
+2024-12-05 10:35:49,721 - INFO - number of entries in Hamiltonian_features.csv:  168
+2024-12-05 10:35:49,722 - INFO - instance_data_object_uuid 42f8e26e-4707-41e4-8b0a-c099a8a4145c is already in the feature database.  Skipping it!
+2024-12-05 10:35:49,722 - INFO - supporting data file UUID: 8fff4715-cce7-4f70-8fda-582dc3ce714f.
+2024-12-05 10:35:49,722 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/s_o2_cc-pVDZ.8fff4715-cce7-4f70-8fda-582dc3ce714f.chk.
+2024-12-05 10:35:49,722 - INFO - assuming s_o2_cc-pVDZ.8fff4715-cce7-4f70-8fda-582dc3ce714f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 10:35:49,722 - INFO - task UUID: 84243fc5-4284-4393-bb1d-b73bf600eb26...
+2024-12-05 10:35:49,723 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,723 - INFO - number of orbitals:  94
+2024-12-05 10:35:49,723 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 10:35:49,723 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 10:35:49,723 - INFO - moving on ...
+2024-12-05 10:35:49,723 - INFO - parsing ../problem_instances/problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json
+2024-12-05 10:35:49,724 - INFO - problem_instance UUID: 9b8083ab-ea59-47db-894c-95a0d2ba3cb6
+2024-12-05 10:35:49,724 - INFO - problem_instance short name: h2_o_0
+2024-12-05 10:35:49,724 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-05 10:35:49,724 - INFO - task UUID: 80d75334-b878-41ec-99a8-b21277f3df60...
+2024-12-05 10:35:49,725 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,725 - INFO - attempting to process the Hamiltonian...
+2024-12-05 10:35:49,725 - INFO - number of supporting files: 2
+2024-12-05 10:35:49,725 - INFO - supporting data file UUID: 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.
+2024-12-05 10:35:49,725 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz.
+2024-12-05 10:35:49,725 - INFO - assuming fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz is an FCIDUMP file.
+2024-12-05 10:35:49,735 - INFO - number of entries in Hamiltonian_features.csv:  168
+2024-12-05 10:35:49,735 - INFO - instance_data_object_uuid 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17 is already in the feature database.  Skipping it!
+2024-12-05 10:35:49,735 - INFO - supporting data file UUID: 3a9877c5-bdd8-42e6-82de-5017afd0758b.
+2024-12-05 10:35:49,735 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk.
+2024-12-05 10:35:49,735 - INFO - assuming h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 10:35:49,735 - INFO - task UUID: 5e576716-0df8-4712-8f03-ea1ac3808e35...
+2024-12-05 10:35:49,736 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,736 - INFO - number of orbitals:  115
+2024-12-05 10:35:49,736 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 10:35:49,737 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 10:35:49,737 - INFO - moving on ...
+2024-12-05 10:35:49,737 - INFO - task UUID: 4e395cc5-b5d2-4b82-95a2-1276262386c8...
+2024-12-05 10:35:49,738 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,738 - INFO - attempting to process the Hamiltonian...
+2024-12-05 10:35:49,738 - INFO - number of supporting files: 2
+2024-12-05 10:35:49,738 - INFO - supporting data file UUID: dd869557-00f9-421f-ab39-faa9d8e05df2.
+2024-12-05 10:35:49,738 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVTZ.dd869557-00f9-421f-ab39-faa9d8e05df2.gz.
+2024-12-05 10:35:49,738 - INFO - assuming fcidump.h2_o_cc-pVTZ.dd869557-00f9-421f-ab39-faa9d8e05df2.gz is an FCIDUMP file.
+2024-12-05 10:35:49,747 - INFO - number of entries in Hamiltonian_features.csv:  168
+2024-12-05 10:35:49,747 - INFO - instance_data_object_uuid dd869557-00f9-421f-ab39-faa9d8e05df2 is already in the feature database.  Skipping it!
+2024-12-05 10:35:49,748 - INFO - supporting data file UUID: 8d8f097e-dd3e-48ed-8cb8-204760a8cfa4.
+2024-12-05 10:35:49,748 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVTZ.8d8f097e-dd3e-48ed-8cb8-204760a8cfa4.chk.
+2024-12-05 10:35:49,748 - INFO - assuming h2_o_cc-pVTZ.8d8f097e-dd3e-48ed-8cb8-204760a8cfa4.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 10:35:49,748 - INFO - parsing ../problem_instances/problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json
+2024-12-05 10:35:49,748 - INFO - problem_instance UUID: 127cfea5-8a7d-45a0-9012-949816a0b8d9
+2024-12-05 10:35:49,748 - INFO - problem_instance short name: n_h3_0
+2024-12-05 10:35:49,748 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-05 10:35:49,748 - INFO - task UUID: 77c3a92c-066c-4043-a4a1-5e8324014d0b...
+2024-12-05 10:35:49,749 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,749 - INFO - attempting to process the Hamiltonian...
+2024-12-05 10:35:49,749 - INFO - number of supporting files: 2
+2024-12-05 10:35:49,749 - INFO - supporting data file UUID: 9820e181-088a-4b00-8a14-8cafb952ccdd.
+2024-12-05 10:35:49,749 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz.
+2024-12-05 10:35:49,749 - INFO - assuming fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz is an FCIDUMP file.
+2024-12-05 10:35:49,759 - INFO - number of entries in Hamiltonian_features.csv:  168
+2024-12-05 10:35:49,759 - INFO - instance_data_object_uuid 9820e181-088a-4b00-8a14-8cafb952ccdd is already in the feature database.  Skipping it!
+2024-12-05 10:35:49,759 - INFO - supporting data file UUID: e3cda046-ae0d-47d9-b012-7f1e5f632f71.
+2024-12-05 10:35:49,759 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk.
+2024-12-05 10:35:49,759 - INFO - assuming n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 10:35:49,759 - INFO - task UUID: 1094e868-f84e-403b-9b54-50802b1cdb60...
+2024-12-05 10:35:49,760 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 10:35:49,760 - INFO - attempting to process the Hamiltonian...
+2024-12-05 10:35:49,760 - INFO - number of supporting files: 2
+2024-12-05 10:35:49,760 - INFO - supporting data file UUID: 3b423f54-aa64-4331-a59b-d6c37de1fbb6.
+2024-12-05 10:35:49,760 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n_h3_cc-pVTZ.3b423f54-aa64-4331-a59b-d6c37de1fbb6.gz.
+2024-12-05 10:35:49,761 - INFO - assuming fcidump.n_h3_cc-pVTZ.3b423f54-aa64-4331-a59b-d6c37de1fbb6.gz is an FCIDUMP file.
+2024-12-05 10:35:49,770 - INFO - number of entries in Hamiltonian_features.csv:  168
+2024-12-05 10:35:49,770 - INFO - did NOT find instance_data_object_uuid 3b423f54-aa64-4331-a59b-d6c37de1fbb6 in database.
+2024-12-05 10:35:49,770 - INFO - Processing instance_data_object_uuid 3b423f54-aa64-4331-a59b-d6c37de1fbb6 ...
+2024-12-05 10:35:49,770 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n_h3_cc-pVTZ.3b423f54-aa64-4331-a59b-d6c37de1fbb6.gz...
+2024-12-05 10:35:49,776 - INFO - Connected (version 2.0, client 0)
+2024-12-05 10:35:50,312 - INFO - Authentication (publickey) successful!
+2024-12-05 10:35:50,332 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-05 10:36:07,679 - INFO - [chan 0] sftp session closed.
+2024-12-05 10:36:07,679 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-05 10:36:07,679 - INFO - decompressing file fcidump.n_h3_cc-pVTZ.3b423f54-aa64-4331-a59b-d6c37de1fbb6.gz...
+2024-12-05 10:36:09,422 - INFO - this script has been running for 24.49 hours.
+2024-12-05 10:36:09,422 - INFO - ===============================================
+2024-12-05 10:36:09,422 - INFO - calculating Hamiltonian features...
+2024-12-05 10:36:09,422 - INFO - reading data from fcidump.n_h3_cc-pVTZ.3b423f54-aa64-4331-a59b-d6c37de1fbb6
+2024-12-05 10:36:23,689 - INFO - finished reading FCIDUMP data.
+2024-12-05 10:36:23,689 - INFO - data['NORB']: 72
+2024-12-05 10:36:23,689 - INFO - len(data['H1']): 72
+2024-12-05 10:36:23,690 - INFO - ao2mo.restore...
+2024-12-05 10:36:23,730 - INFO - done.
+2024-12-05 10:36:23,730 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-05 10:36:23,730 - INFO - done.
+2024-12-05 10:36:23,730 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-05 12:23:12,545 - INFO - done.
+2024-12-05 12:23:12,545 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-05 12:32:10,588 - INFO - done.
+2024-12-05 12:32:10,588 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-05 12:33:15,174 - INFO - done.
+2024-12-05 12:33:15,174 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-05 12:33:21,249 - INFO - done.
+2024-12-05 12:33:21,250 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-05 12:33:21,250 - INFO - done.
+2024-12-05 12:33:21,250 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-05 12:33:21,250 - INFO - done.
+2024-12-05 12:33:26,260 - INFO - Hamiltonian features calculation run time (seconds): 7036.838184
+2024-12-05 12:33:26,263 - INFO - wrote df_eigs to file: df_eigs.3b423f54-aa64-4331-a59b-d6c37de1fbb6.bin
+2024-12-05 12:33:26,263 - INFO - deleting file fcidump.n_h3_cc-pVTZ.3b423f54-aa64-4331-a59b-d6c37de1fbb6.
+2024-12-05 12:33:26,299 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-05 12:33:26,306 - INFO - this script has been running for 26.45 hours.
+2024-12-05 12:33:26,307 - INFO - supporting data file UUID: 15125674-abf8-4db2-9db6-9d293b677584.
+2024-12-05 12:33:26,307 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n_h3_cc-pVTZ.15125674-abf8-4db2-9db6-9d293b677584.chk.
+2024-12-05 12:33:26,307 - INFO - assuming n_h3_cc-pVTZ.15125674-abf8-4db2-9db6-9d293b677584.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 12:33:26,307 - INFO - parsing ../problem_instances/problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json
+2024-12-05 12:33:26,307 - INFO - problem_instance UUID: 2140edd4-8eb3-4270-b753-278334998e3d
+2024-12-05 12:33:26,307 - INFO - problem_instance short name: CrO_0
+2024-12-05 12:33:26,307 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-05 12:33:26,307 - INFO - task UUID: e0101b06-dfd6-4caa-8580-a9815b225204...
+2024-12-05 12:33:26,308 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 12:33:26,308 - INFO - number of orbitals:  76
+2024-12-05 12:33:26,308 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 12:33:26,309 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 12:33:26,309 - INFO - moving on ...
+2024-12-05 12:33:26,309 - INFO - parsing ../problem_instances/problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json
+2024-12-05 12:33:26,309 - INFO - problem_instance UUID: 892e3341-7186-44c6-9a1a-20f270ddc8b8
+2024-12-05 12:33:26,309 - INFO - problem_instance short name: h_f_0
+2024-12-05 12:33:26,309 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-05 12:33:26,309 - INFO - task UUID: b59bd259-4941-4cec-bca5-e2795c35d8e0...
+2024-12-05 12:33:26,310 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 12:33:26,310 - INFO - attempting to process the Hamiltonian...
+2024-12-05 12:33:26,310 - INFO - number of supporting files: 2
+2024-12-05 12:33:26,310 - INFO - supporting data file UUID: b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.
+2024-12-05 12:33:26,310 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz.
+2024-12-05 12:33:26,310 - INFO - assuming fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz is an FCIDUMP file.
+2024-12-05 12:33:26,320 - INFO - number of entries in Hamiltonian_features.csv:  169
+2024-12-05 12:33:26,321 - INFO - instance_data_object_uuid b93a2eeb-79c3-4f98-8919-f5e0aaedcea7 is already in the feature database.  Skipping it!
+2024-12-05 12:33:26,321 - INFO - supporting data file UUID: 3bb657ac-2131-4ee7-9859-9e4ff876245a.
+2024-12-05 12:33:26,321 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk.
+2024-12-05 12:33:26,321 - INFO - assuming h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 12:33:26,321 - INFO - task UUID: 9e3c577f-a25d-42f5-a809-61dfb63a52de...
+2024-12-05 12:33:26,322 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 12:33:26,322 - INFO - number of orbitals:  85
+2024-12-05 12:33:26,322 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 12:33:26,322 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 12:33:26,322 - INFO - moving on ...
+2024-12-05 12:33:26,322 - INFO - task UUID: daa86ad6-bda9-4d47-a50d-4ec34801bd82...
+2024-12-05 12:33:26,323 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 12:33:26,324 - INFO - attempting to process the Hamiltonian...
+2024-12-05 12:33:26,324 - INFO - number of supporting files: 2
+2024-12-05 12:33:26,324 - INFO - supporting data file UUID: 819ffa8e-51ee-4e78-aa07-17686d7a9488.
+2024-12-05 12:33:26,324 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.gz.
+2024-12-05 12:33:26,324 - INFO - assuming fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.gz is an FCIDUMP file.
+2024-12-05 12:33:26,334 - INFO - number of entries in Hamiltonian_features.csv:  169
+2024-12-05 12:33:26,334 - INFO - instance_data_object_uuid 819ffa8e-51ee-4e78-aa07-17686d7a9488 is already in the feature database.  Skipping it!
+2024-12-05 12:33:26,334 - INFO - supporting data file UUID: 7369a736-b751-4ace-a057-7f6a07194ffa.
+2024-12-05 12:33:26,334 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVTZ.7369a736-b751-4ace-a057-7f6a07194ffa.chk.
+2024-12-05 12:33:26,334 - INFO - assuming h_f_cc-pVTZ.7369a736-b751-4ace-a057-7f6a07194ffa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 12:33:26,334 - INFO - parsing ../problem_instances/problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json
+2024-12-05 12:33:26,334 - INFO - problem_instance UUID: 0ca102a7-dad4-4d42-8c73-9acfa45378d7
+2024-12-05 12:33:26,334 - INFO - problem_instance short name: c2_h2_0
+2024-12-05 12:33:26,335 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-05 12:33:26,335 - INFO - task UUID: 2761e36e-f001-42af-8086-f507b5643ec8...
+2024-12-05 12:33:26,336 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 12:33:26,336 - INFO - attempting to process the Hamiltonian...
+2024-12-05 12:33:26,336 - INFO - number of supporting files: 2
+2024-12-05 12:33:26,336 - INFO - supporting data file UUID: 5b507b3d-b6fc-4e13-9586-06113819d99f.
+2024-12-05 12:33:26,336 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz.
+2024-12-05 12:33:26,336 - INFO - assuming fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz is an FCIDUMP file.
+2024-12-05 12:33:26,346 - INFO - number of entries in Hamiltonian_features.csv:  169
+2024-12-05 12:33:26,346 - INFO - instance_data_object_uuid 5b507b3d-b6fc-4e13-9586-06113819d99f is already in the feature database.  Skipping it!
+2024-12-05 12:33:26,346 - INFO - supporting data file UUID: 7d37092e-ec2a-4cc0-b18a-211e358f2a3d.
+2024-12-05 12:33:26,346 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk.
+2024-12-05 12:33:26,346 - INFO - assuming c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 12:33:26,346 - INFO - task UUID: b1352b0c-aa96-4f58-a0e2-356d3c43c8a1...
+2024-12-05 12:33:26,348 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 12:33:26,348 - INFO - number of orbitals:  88
+2024-12-05 12:33:26,348 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 12:33:26,348 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 12:33:26,348 - INFO - moving on ...
+2024-12-05 12:33:26,348 - INFO - parsing ../problem_instances/problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json
+2024-12-05 12:33:26,348 - INFO - problem_instance UUID: e0f6ed02-6502-454b-bf2c-e7994e0510f4
+2024-12-05 12:33:26,348 - INFO - problem_instance short name: c_h4_0
+2024-12-05 12:33:26,348 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-05 12:33:26,348 - INFO - task UUID: 443371ce-c80d-450d-b281-ac1c4d5ecc4d...
+2024-12-05 12:33:26,349 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 12:33:26,349 - INFO - attempting to process the Hamiltonian...
+2024-12-05 12:33:26,349 - INFO - number of supporting files: 2
+2024-12-05 12:33:26,349 - INFO - supporting data file UUID: a7321b5d-4730-4ace-9ff8-734ec07f3fef.
+2024-12-05 12:33:26,350 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz.
+2024-12-05 12:33:26,350 - INFO - assuming fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz is an FCIDUMP file.
+2024-12-05 12:33:26,360 - INFO - number of entries in Hamiltonian_features.csv:  169
+2024-12-05 12:33:26,360 - INFO - instance_data_object_uuid a7321b5d-4730-4ace-9ff8-734ec07f3fef is already in the feature database.  Skipping it!
+2024-12-05 12:33:26,360 - INFO - supporting data file UUID: 02b1e2b3-66f7-4004-9f27-94d407ab51e1.
+2024-12-05 12:33:26,360 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk.
+2024-12-05 12:33:26,360 - INFO - assuming c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 12:33:26,361 - INFO - task UUID: f936469c-1d1e-4295-a006-84a778c1714c...
+2024-12-05 12:33:26,362 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 12:33:26,362 - INFO - number of orbitals:  86
+2024-12-05 12:33:26,362 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 12:33:26,362 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 12:33:26,362 - INFO - moving on ...
+2024-12-05 12:33:26,362 - INFO - parsing ../problem_instances/problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json
+2024-12-05 12:33:26,362 - INFO - problem_instance UUID: 886ad5bf-d487-48c8-b08c-c9f82b84ed5d
+2024-12-05 12:33:26,362 - INFO - problem_instance short name: CuO_0
+2024-12-05 12:33:26,362 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-05 12:33:26,362 - INFO - task UUID: 37e1f17b-384d-423d-860b-c75b9dcff951...
+2024-12-05 12:33:26,363 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 12:33:26,364 - INFO - number of orbitals:  76
+2024-12-05 12:33:26,364 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 12:33:26,364 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 12:33:26,364 - INFO - moving on ...
+2024-12-05 12:33:26,364 - INFO - parsing ../problem_instances/problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json
+2024-12-05 12:33:26,364 - INFO - problem_instance UUID: 25fd617b-8e7f-4422-9e97-cc3f6b0d3876
+2024-12-05 12:33:26,364 - INFO - problem_instance short name: h2_c_o_0
+2024-12-05 12:33:26,364 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-05 12:33:26,364 - INFO - task UUID: d58cb72b-e144-4164-aec0-309aaef6394c...
+2024-12-05 12:33:26,365 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 12:33:26,365 - INFO - attempting to process the Hamiltonian...
+2024-12-05 12:33:26,365 - INFO - number of supporting files: 2
+2024-12-05 12:33:26,365 - INFO - supporting data file UUID: d3d8851e-f3df-490c-975a-467933bd9fa1.
+2024-12-05 12:33:26,365 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz.
+2024-12-05 12:33:26,365 - INFO - assuming fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz is an FCIDUMP file.
+2024-12-05 12:33:26,376 - INFO - number of entries in Hamiltonian_features.csv:  169
+2024-12-05 12:33:26,376 - INFO - instance_data_object_uuid d3d8851e-f3df-490c-975a-467933bd9fa1 is already in the feature database.  Skipping it!
+2024-12-05 12:33:26,376 - INFO - supporting data file UUID: 25a78420-0b29-4de5-acdc-104aa0f0b9fb.
+2024-12-05 12:33:26,376 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk.
+2024-12-05 12:33:26,376 - INFO - assuming h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 12:33:26,376 - INFO - task UUID: ed09e1bf-40f3-4bf0-b9c7-7bb1990c5cae...
+2024-12-05 12:33:26,377 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 12:33:26,378 - INFO - number of orbitals:  88
+2024-12-05 12:33:26,378 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 12:33:26,378 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 12:33:26,378 - INFO - moving on ...
+2024-12-05 12:33:26,378 - INFO - parsing ../problem_instances/problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json
+2024-12-05 12:33:26,378 - INFO - problem_instance UUID: 9823b0dd-87b6-4793-9741-e8cbcf2b50c0
+2024-12-05 12:33:26,378 - INFO - problem_instance short name: Ti_1
+2024-12-05 12:33:26,378 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-05 12:33:26,378 - INFO - task UUID: 2cd76a23-0514-458a-b588-94e2d10564d3...
+2024-12-05 12:33:26,379 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 12:33:26,379 - INFO - attempting to process the Hamiltonian...
+2024-12-05 12:33:26,379 - INFO - number of supporting files: 2
+2024-12-05 12:33:26,379 - INFO - supporting data file UUID: 760e312c-9982-486d-b50e-d9acb003aedc.
+2024-12-05 12:33:26,379 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti1_vdz.760e312c-9982-486d-b50e-d9acb003aedc.gz.
+2024-12-05 12:33:26,379 - INFO - assuming fcidump.Ti1_vdz.760e312c-9982-486d-b50e-d9acb003aedc.gz is an FCIDUMP file.
+2024-12-05 12:33:26,389 - INFO - number of entries in Hamiltonian_features.csv:  169
+2024-12-05 12:33:26,390 - INFO - instance_data_object_uuid 760e312c-9982-486d-b50e-d9acb003aedc is already in the feature database.  Skipping it!
+2024-12-05 12:33:26,390 - INFO - supporting data file UUID: c4414ea6-320e-4c98-89ef-cc16d7932fd7.
+2024-12-05 12:33:26,390 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Ti1_vdz.c4414ea6-320e-4c98-89ef-cc16d7932fd7.chk.
+2024-12-05 12:33:26,390 - INFO - assuming Ti1_vdz.c4414ea6-320e-4c98-89ef-cc16d7932fd7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 12:33:26,390 - INFO - task UUID: c7049602-5460-4277-8148-d9c66012f8f0...
+2024-12-05 12:33:26,391 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 12:33:26,392 - INFO - number of orbitals:  88
+2024-12-05 12:33:26,392 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 12:33:26,392 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 12:33:26,392 - INFO - moving on ...
+2024-12-05 12:33:26,392 - INFO - parsing ../problem_instances/problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json
+2024-12-05 12:33:26,392 - INFO - problem_instance UUID: 2e61ba35-b6b0-42b5-b3e8-d25bd83145ba
+2024-12-05 12:33:26,392 - INFO - problem_instance short name: p2_0
+2024-12-05 12:33:26,392 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-05 12:33:26,392 - INFO - task UUID: 084acde0-d1c7-4721-aa45-acb4832e0998...
+2024-12-05 12:33:26,393 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 12:33:26,393 - INFO - attempting to process the Hamiltonian...
+2024-12-05 12:33:26,393 - INFO - number of supporting files: 2
+2024-12-05 12:33:26,393 - INFO - supporting data file UUID: 7702bafa-2620-4d12-8ec6-e8c6246d385a.
+2024-12-05 12:33:26,393 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz.
+2024-12-05 12:33:26,393 - INFO - assuming fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz is an FCIDUMP file.
+2024-12-05 12:33:26,404 - INFO - number of entries in Hamiltonian_features.csv:  169
+2024-12-05 12:33:26,404 - INFO - instance_data_object_uuid 7702bafa-2620-4d12-8ec6-e8c6246d385a is already in the feature database.  Skipping it!
+2024-12-05 12:33:26,404 - INFO - supporting data file UUID: f08ade09-d3e1-469c-8d7f-3a6b8734e06e.
+2024-12-05 12:33:26,404 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk.
+2024-12-05 12:33:26,404 - INFO - assuming p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 12:33:26,404 - INFO - task UUID: e61df0de-0a97-4204-9fb9-3995c30d7999...
+2024-12-05 12:33:26,406 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 12:33:26,406 - INFO - number of orbitals:  118
+2024-12-05 12:33:26,406 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 12:33:26,406 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 12:33:26,406 - INFO - moving on ...
+2024-12-05 12:33:26,406 - INFO - task UUID: 23a06c81-be81-4f88-98ab-9e7030c909ef...
+2024-12-05 12:33:26,407 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 12:33:26,407 - INFO - attempting to process the Hamiltonian...
+2024-12-05 12:33:26,407 - INFO - number of supporting files: 2
+2024-12-05 12:33:26,407 - INFO - supporting data file UUID: 1ffb78a3-162a-43a4-a64c-d1d8fb0bce24.
+2024-12-05 12:33:26,407 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p2_cc-pVTZ.1ffb78a3-162a-43a4-a64c-d1d8fb0bce24.gz.
+2024-12-05 12:33:26,407 - INFO - assuming fcidump.p2_cc-pVTZ.1ffb78a3-162a-43a4-a64c-d1d8fb0bce24.gz is an FCIDUMP file.
+2024-12-05 12:33:26,418 - INFO - number of entries in Hamiltonian_features.csv:  169
+2024-12-05 12:33:26,418 - INFO - instance_data_object_uuid 1ffb78a3-162a-43a4-a64c-d1d8fb0bce24 is already in the feature database.  Skipping it!
+2024-12-05 12:33:26,418 - INFO - supporting data file UUID: e7286181-b703-42a7-ad54-2d3a3e741d61.
+2024-12-05 12:33:26,418 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p2_cc-pVTZ.e7286181-b703-42a7-ad54-2d3a3e741d61.chk.
+2024-12-05 12:33:26,418 - INFO - assuming p2_cc-pVTZ.e7286181-b703-42a7-ad54-2d3a3e741d61.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 12:33:26,418 - INFO - parsing ../problem_instances/problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json
+2024-12-05 12:33:26,418 - INFO - problem_instance UUID: f1a6b508-75e8-4afb-9c81-fc61af11b523
+2024-12-05 12:33:26,418 - INFO - problem_instance short name: n2_h4_0
+2024-12-05 12:33:26,418 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-05 12:33:26,419 - INFO - task UUID: 828c931b-4d5a-486e-ba26-abb293c1ccef...
+2024-12-05 12:33:26,420 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 12:33:26,420 - INFO - attempting to process the Hamiltonian...
+2024-12-05 12:33:26,420 - INFO - number of supporting files: 2
+2024-12-05 12:33:26,420 - INFO - supporting data file UUID: aba33661-3ce8-4f28-824f-e98244906d94.
+2024-12-05 12:33:26,420 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_h4_cc-pVDZ.aba33661-3ce8-4f28-824f-e98244906d94.gz.
+2024-12-05 12:33:26,420 - INFO - assuming fcidump.n2_h4_cc-pVDZ.aba33661-3ce8-4f28-824f-e98244906d94.gz is an FCIDUMP file.
+2024-12-05 12:33:26,431 - INFO - number of entries in Hamiltonian_features.csv:  169
+2024-12-05 12:33:26,431 - INFO - instance_data_object_uuid aba33661-3ce8-4f28-824f-e98244906d94 is already in the feature database.  Skipping it!
+2024-12-05 12:33:26,431 - INFO - supporting data file UUID: 93193d14-3f99-4495-bcf8-e60f9d863904.
+2024-12-05 12:33:26,431 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_h4_cc-pVDZ.93193d14-3f99-4495-bcf8-e60f9d863904.chk.
+2024-12-05 12:33:26,431 - INFO - assuming n2_h4_cc-pVDZ.93193d14-3f99-4495-bcf8-e60f9d863904.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 12:33:26,431 - INFO - parsing ../problem_instances/problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json
+2024-12-05 12:33:26,432 - INFO - problem_instance UUID: d712afaf-6ec4-42d9-b5fd-1edee3ec1046
+2024-12-05 12:33:26,432 - INFO - problem_instance short name: O_1
+2024-12-05 12:33:26,432 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-05 12:33:26,432 - INFO - task UUID: 752966e5-7de7-4506-82ae-6b22cd54b1c1...
+2024-12-05 12:33:26,433 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 12:33:26,433 - INFO - attempting to process the Hamiltonian...
+2024-12-05 12:33:26,433 - INFO - number of supporting files: 2
+2024-12-05 12:33:26,433 - INFO - supporting data file UUID: 0767fb16-25bd-4f1c-b134-6b536191b36e.
+2024-12-05 12:33:26,433 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz.
+2024-12-05 12:33:26,433 - INFO - assuming fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz is an FCIDUMP file.
+2024-12-05 12:33:26,444 - INFO - number of entries in Hamiltonian_features.csv:  169
+2024-12-05 12:33:26,444 - INFO - instance_data_object_uuid 0767fb16-25bd-4f1c-b134-6b536191b36e is already in the feature database.  Skipping it!
+2024-12-05 12:33:26,444 - INFO - supporting data file UUID: db942588-339b-4fb6-a293-f853ebb812d7.
+2024-12-05 12:33:26,445 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk.
+2024-12-05 12:33:26,445 - INFO - assuming O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 12:33:26,445 - INFO - task UUID: 64122cc6-e1bb-4c11-8d00-2189d27194f1...
+2024-12-05 12:33:26,446 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 12:33:26,446 - INFO - number of orbitals:  79
+2024-12-05 12:33:26,446 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 12:33:26,446 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 12:33:26,446 - INFO - moving on ...
+2024-12-05 12:33:26,446 - INFO - task UUID: f9bdbb3b-91b6-43f3-93ca-bef1e10d3835...
+2024-12-05 12:33:26,447 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 12:33:26,448 - INFO - attempting to process the Hamiltonian...
+2024-12-05 12:33:26,448 - INFO - number of supporting files: 2
+2024-12-05 12:33:26,448 - INFO - supporting data file UUID: ee1c9912-bca9-42fa-a90d-421e9a26c785.
+2024-12-05 12:33:26,448 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.gz.
+2024-12-05 12:33:26,448 - INFO - assuming fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.gz is an FCIDUMP file.
+2024-12-05 12:33:26,458 - INFO - number of entries in Hamiltonian_features.csv:  169
+2024-12-05 12:33:26,458 - INFO - instance_data_object_uuid ee1c9912-bca9-42fa-a90d-421e9a26c785 is already in the feature database.  Skipping it!
+2024-12-05 12:33:26,458 - INFO - supporting data file UUID: b295de3f-c1ac-42ed-baf4-97cc52e0dba2.
+2024-12-05 12:33:26,458 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vtz.b295de3f-c1ac-42ed-baf4-97cc52e0dba2.chk.
+2024-12-05 12:33:26,458 - INFO - assuming O1_vtz.b295de3f-c1ac-42ed-baf4-97cc52e0dba2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 12:33:26,458 - INFO - parsing ../problem_instances/problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json
+2024-12-05 12:33:26,458 - INFO - problem_instance UUID: 02a8c4e9-9d15-4742-b4cc-7f47f69da0e5
+2024-12-05 12:33:26,458 - INFO - problem_instance short name: Cr_1
+2024-12-05 12:33:26,459 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-05 12:33:26,459 - INFO - task UUID: b24b71b9-971a-4aca-9fc0-7198d16ca9ed...
+2024-12-05 12:33:26,460 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 12:33:26,460 - INFO - attempting to process the Hamiltonian...
+2024-12-05 12:33:26,460 - INFO - number of supporting files: 2
+2024-12-05 12:33:26,460 - INFO - supporting data file UUID: 69a1826c-1bee-4855-8f5f-5df29035bfca.
+2024-12-05 12:33:26,460 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr1_vdz.69a1826c-1bee-4855-8f5f-5df29035bfca.gz.
+2024-12-05 12:33:26,460 - INFO - assuming fcidump.Cr1_vdz.69a1826c-1bee-4855-8f5f-5df29035bfca.gz is an FCIDUMP file.
+2024-12-05 12:33:26,471 - INFO - number of entries in Hamiltonian_features.csv:  169
+2024-12-05 12:33:26,471 - INFO - instance_data_object_uuid 69a1826c-1bee-4855-8f5f-5df29035bfca is already in the feature database.  Skipping it!
+2024-12-05 12:33:26,471 - INFO - supporting data file UUID: 4ead3f70-392f-45e8-aa0d-f5e364d389d7.
+2024-12-05 12:33:26,471 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cr1_vdz.4ead3f70-392f-45e8-aa0d-f5e364d389d7.chk.
+2024-12-05 12:33:26,471 - INFO - assuming Cr1_vdz.4ead3f70-392f-45e8-aa0d-f5e364d389d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 12:33:26,471 - INFO - task UUID: e604a906-55fa-4b3f-bf17-c24a30312b84...
+2024-12-05 12:33:26,472 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 12:33:26,473 - INFO - number of orbitals:  135
+2024-12-05 12:33:26,473 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 12:33:26,473 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 12:33:26,473 - INFO - moving on ...
+2024-12-05 12:33:26,473 - INFO - task UUID: f4b120e9-acd0-4c7c-89e2-cc082f52f5cf...
+2024-12-05 12:33:26,474 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 12:33:26,474 - INFO - number of orbitals:  88
+2024-12-05 12:33:26,474 - INFO - too many orbitals!  we are only considering max_num_orbitals 75.
+2024-12-05 12:33:26,474 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 12:33:26,474 - INFO - moving on ...
+2024-12-05 12:33:26,474 - INFO - parsing ../problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-05 12:33:26,474 - INFO - problem_instance UUID: c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7
+2024-12-05 12:33:26,474 - INFO - problem_instance short name: Sc_1
+2024-12-05 12:33:26,474 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-05 12:33:26,474 - INFO - task UUID: ca6f7678-0952-4fe4-83fe-c4455a682132...
+2024-12-05 12:33:26,475 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 12:33:26,476 - INFO - attempting to process the Hamiltonian...
+2024-12-05 12:33:26,476 - INFO - number of supporting files: 2
+2024-12-05 12:33:26,476 - INFO - supporting data file UUID: 75228927-fac3-4caf-9e09-1fdfe51098a3.
+2024-12-05 12:33:26,476 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc1_vdz.75228927-fac3-4caf-9e09-1fdfe51098a3.gz.
+2024-12-05 12:33:26,476 - INFO - assuming fcidump.Sc1_vdz.75228927-fac3-4caf-9e09-1fdfe51098a3.gz is an FCIDUMP file.
+2024-12-05 12:33:26,486 - INFO - number of entries in Hamiltonian_features.csv:  169
+2024-12-05 12:33:26,486 - INFO - instance_data_object_uuid 75228927-fac3-4caf-9e09-1fdfe51098a3 is already in the feature database.  Skipping it!
+2024-12-05 12:33:26,486 - INFO - supporting data file UUID: 5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.
+2024-12-05 12:33:26,486 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Sc1_vdz.5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.chk.
+2024-12-05 12:33:26,487 - INFO - assuming Sc1_vdz.5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 12:33:26,487 - INFO - task UUID: 10119019-eea2-45c9-a748-e206780c4235...
+2024-12-05 12:33:26,488 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 12:33:26,488 - INFO - number of orbitals:  135
+2024-12-05 12:33:26,488 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-05 12:33:26,488 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 12:33:26,488 - INFO - moving on ...
+2024-12-05 12:33:26,488 - INFO - task UUID: 78d5e5ba-0b2c-4cfe-92c5-f1c749150015...
+2024-12-05 12:33:26,489 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 12:33:26,489 - INFO - number of orbitals:  88
+2024-12-05 12:33:26,489 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-05 12:33:26,489 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 12:33:26,489 - INFO - moving on ...
+2024-12-05 12:33:26,489 - INFO - parsing ../problem_instances/problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json
+2024-12-05 12:33:26,490 - INFO - problem_instance UUID: bc202949-d76c-4962-b937-5c12b298b8b4
+2024-12-05 12:33:26,490 - INFO - problem_instance short name: Mn_0
+2024-12-05 12:33:26,490 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-05 12:33:26,490 - INFO - task UUID: 289f5dfe-e6d5-48a3-a6ae-25088321d3c6...
+2024-12-05 12:33:26,491 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 12:33:26,491 - INFO - attempting to process the Hamiltonian...
+2024-12-05 12:33:26,491 - INFO - number of supporting files: 2
+2024-12-05 12:33:26,491 - INFO - supporting data file UUID: a83413fb-96e3-466e-910b-6d4bab7cdf1d.
+2024-12-05 12:33:26,491 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn0_vdz.a83413fb-96e3-466e-910b-6d4bab7cdf1d.gz.
+2024-12-05 12:33:26,491 - INFO - assuming fcidump.Mn0_vdz.a83413fb-96e3-466e-910b-6d4bab7cdf1d.gz is an FCIDUMP file.
+2024-12-05 12:33:26,501 - INFO - number of entries in Hamiltonian_features.csv:  169
+2024-12-05 12:33:26,502 - INFO - instance_data_object_uuid a83413fb-96e3-466e-910b-6d4bab7cdf1d is already in the feature database.  Skipping it!
+2024-12-05 12:33:26,502 - INFO - supporting data file UUID: da9344cd-a191-40aa-a0bd-726e7200facf.
+2024-12-05 12:33:26,502 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Mn0_vdz.da9344cd-a191-40aa-a0bd-726e7200facf.chk.
+2024-12-05 12:33:26,502 - INFO - assuming Mn0_vdz.da9344cd-a191-40aa-a0bd-726e7200facf.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 12:33:26,502 - INFO - task UUID: 24f12fad-130e-44fc-8b07-bc26c5a3d878...
+2024-12-05 12:33:26,503 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 12:33:26,503 - INFO - number of orbitals:  88
+2024-12-05 12:33:26,503 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-05 12:33:26,503 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 12:33:26,503 - INFO - moving on ...
+2024-12-05 12:33:26,504 - INFO - parsing ../problem_instances/problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json
+2024-12-05 12:33:26,504 - INFO - problem_instance UUID: 8846a90e-96cb-4bc3-ad06-5388212f728e
+2024-12-05 12:33:26,504 - INFO - problem_instance short name: h_c_n_0
+2024-12-05 12:33:26,504 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-05 12:33:26,504 - INFO - task UUID: 94db0c2c-89f6-4c3d-b886-a3a6a2bdad1d...
+2024-12-05 12:33:26,505 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 12:33:26,505 - INFO - attempting to process the Hamiltonian...
+2024-12-05 12:33:26,505 - INFO - number of supporting files: 2
+2024-12-05 12:33:26,505 - INFO - supporting data file UUID: 8ab023ed-7cdf-49e6-87d9-369a13f2ac82.
+2024-12-05 12:33:26,505 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz.
+2024-12-05 12:33:26,505 - INFO - assuming fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz is an FCIDUMP file.
+2024-12-05 12:33:26,515 - INFO - number of entries in Hamiltonian_features.csv:  169
+2024-12-05 12:33:26,515 - INFO - instance_data_object_uuid 8ab023ed-7cdf-49e6-87d9-369a13f2ac82 is already in the feature database.  Skipping it!
+2024-12-05 12:33:26,516 - INFO - supporting data file UUID: 46053168-a236-4e18-a305-965bdce3e019.
+2024-12-05 12:33:26,516 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk.
+2024-12-05 12:33:26,516 - INFO - assuming h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 12:33:26,516 - INFO - task UUID: c5ef4702-fc8d-4168-b594-8d5872fdb523...
+2024-12-05 12:33:26,517 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 12:33:26,517 - INFO - attempting to process the Hamiltonian...
+2024-12-05 12:33:26,517 - INFO - number of supporting files: 2
+2024-12-05 12:33:26,517 - INFO - supporting data file UUID: 6fdfd37c-a5dc-4481-b08e-87dcfec8a4de.
+2024-12-05 12:33:26,517 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_c_n_cc-pVTZ.6fdfd37c-a5dc-4481-b08e-87dcfec8a4de.gz.
+2024-12-05 12:33:26,517 - INFO - assuming fcidump.h_c_n_cc-pVTZ.6fdfd37c-a5dc-4481-b08e-87dcfec8a4de.gz is an FCIDUMP file.
+2024-12-05 12:33:26,527 - INFO - number of entries in Hamiltonian_features.csv:  169
+2024-12-05 12:33:26,528 - INFO - instance_data_object_uuid 6fdfd37c-a5dc-4481-b08e-87dcfec8a4de is already in the feature database.  Skipping it!
+2024-12-05 12:33:26,528 - INFO - supporting data file UUID: 6e127086-f92c-4ff5-ab61-7999670be0e7.
+2024-12-05 12:33:26,528 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_c_n_cc-pVTZ.6e127086-f92c-4ff5-ab61-7999670be0e7.chk.
+2024-12-05 12:33:26,528 - INFO - assuming h_c_n_cc-pVTZ.6e127086-f92c-4ff5-ab61-7999670be0e7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 12:33:26,528 - INFO - parsing ../problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json
+2024-12-05 12:33:26,528 - INFO - problem_instance UUID: 7ca1486c-06a5-47c1-b8ab-eab491ffc68b
+2024-12-05 12:33:26,528 - INFO - problem_instance short name: c_h2_singlet_0
+2024-12-05 12:33:26,528 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-05 12:33:26,528 - INFO - task UUID: 5f0ac7ac-1dcc-46a6-bfa0-6e76c73a0bdd...
+2024-12-05 12:33:26,529 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 12:33:26,529 - INFO - attempting to process the Hamiltonian...
+2024-12-05 12:33:26,529 - INFO - number of supporting files: 2
+2024-12-05 12:33:26,529 - INFO - supporting data file UUID: 290cfb48-dbdd-4915-bbaf-b0bc69fa070c.
+2024-12-05 12:33:26,529 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz.
+2024-12-05 12:33:26,530 - INFO - assuming fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz is an FCIDUMP file.
+2024-12-05 12:33:26,539 - INFO - number of entries in Hamiltonian_features.csv:  169
+2024-12-05 12:33:26,540 - INFO - instance_data_object_uuid 290cfb48-dbdd-4915-bbaf-b0bc69fa070c is already in the feature database.  Skipping it!
+2024-12-05 12:33:26,540 - INFO - supporting data file UUID: c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.
+2024-12-05 12:33:26,540 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk.
+2024-12-05 12:33:26,540 - INFO - assuming c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 12:33:26,540 - INFO - task UUID: 6a16e45d-545d-4827-9617-3c83fb323a97...
+2024-12-05 12:33:26,541 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 12:33:26,541 - INFO - number of orbitals:  115
+2024-12-05 12:33:26,541 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-05 12:33:26,541 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 12:33:26,541 - INFO - moving on ...
+2024-12-05 12:33:26,541 - INFO - task UUID: 8fa0ddcf-9b98-4144-8250-522f38c28b02...
+2024-12-05 12:33:26,542 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 12:33:26,542 - INFO - attempting to process the Hamiltonian...
+2024-12-05 12:33:26,542 - INFO - number of supporting files: 2
+2024-12-05 12:33:26,542 - INFO - supporting data file UUID: 59fca8b4-25f4-44f7-b961-34d6a4037051.
+2024-12-05 12:33:26,542 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVTZ.59fca8b4-25f4-44f7-b961-34d6a4037051.gz.
+2024-12-05 12:33:26,542 - INFO - assuming fcidump.c_h2_singlet_cc-pVTZ.59fca8b4-25f4-44f7-b961-34d6a4037051.gz is an FCIDUMP file.
+2024-12-05 12:33:26,552 - INFO - number of entries in Hamiltonian_features.csv:  169
+2024-12-05 12:33:26,553 - INFO - instance_data_object_uuid 59fca8b4-25f4-44f7-b961-34d6a4037051 is already in the feature database.  Skipping it!
+2024-12-05 12:33:26,553 - INFO - supporting data file UUID: 3accd35c-ae52-4f9b-9a98-a9069b1768d3.
+2024-12-05 12:33:26,553 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVTZ.3accd35c-ae52-4f9b-9a98-a9069b1768d3.chk.
+2024-12-05 12:33:26,553 - INFO - assuming c_h2_singlet_cc-pVTZ.3accd35c-ae52-4f9b-9a98-a9069b1768d3.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 12:33:26,553 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
+2024-12-05 12:33:26,553 - INFO - problem_instance UUID: 3d3b9e8a-7842-4ca1-bd82-eddb9804972d
+2024-12-05 12:33:26,553 - INFO - problem_instance short name: planted_solution_0001
+2024-12-05 12:33:26,553 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-05 12:33:26,553 - INFO - task UUID: be3812d3-5975-4736-8a23-96d64e50e66a...
+2024-12-05 12:33:26,554 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 12:33:26,555 - INFO - attempting to process the Hamiltonian...
+2024-12-05 12:33:26,555 - INFO - number of supporting files: 1
+2024-12-05 12:33:26,555 - INFO - supporting data file UUID: 3add17d8-cb86-4ae5-8474-96d272269d80.
+2024-12-05 12:33:26,555 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz.
+2024-12-05 12:33:26,555 - INFO - assuming fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz is an FCIDUMP file.
+2024-12-05 12:33:26,566 - INFO - number of entries in Hamiltonian_features.csv:  169
+2024-12-05 12:33:26,567 - INFO - instance_data_object_uuid 3add17d8-cb86-4ae5-8474-96d272269d80 is already in the feature database.  Skipping it!
+2024-12-05 12:33:26,567 - INFO - parsing ../problem_instances/problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json
+2024-12-05 12:33:26,567 - INFO - problem_instance UUID: 68f1a091-8652-4095-ba31-56f0e02e27d3
+2024-12-05 12:33:26,567 - INFO - problem_instance short name: si_o_0
+2024-12-05 12:33:26,567 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-05 12:33:26,567 - INFO - task UUID: 88a6b9fd-e159-4059-9ee5-ba718fd624dc...
+2024-12-05 12:33:26,569 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 12:33:26,569 - INFO - attempting to process the Hamiltonian...
+2024-12-05 12:33:26,569 - INFO - number of supporting files: 2
+2024-12-05 12:33:26,569 - INFO - supporting data file UUID: ab244b36-ab52-4cce-b50a-2b04d8c548e7.
+2024-12-05 12:33:26,569 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz.
+2024-12-05 12:33:26,569 - INFO - assuming fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz is an FCIDUMP file.
+2024-12-05 12:33:26,580 - INFO - number of entries in Hamiltonian_features.csv:  169
+2024-12-05 12:33:26,580 - INFO - instance_data_object_uuid ab244b36-ab52-4cce-b50a-2b04d8c548e7 is already in the feature database.  Skipping it!
+2024-12-05 12:33:26,580 - INFO - supporting data file UUID: c2098b79-b369-4b4b-be59-d4e3953debbd.
+2024-12-05 12:33:26,580 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk.
+2024-12-05 12:33:26,580 - INFO - assuming si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 12:33:26,580 - INFO - task UUID: cca08104-f5f6-407f-9c62-faadc8f29bec...
+2024-12-05 12:33:26,581 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 12:33:26,582 - INFO - number of orbitals:  114
+2024-12-05 12:33:26,582 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-05 12:33:26,582 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 12:33:26,582 - INFO - moving on ...
+2024-12-05 12:33:26,582 - INFO - task UUID: 8aa559b0-3aae-4850-a2d7-14e037ce26c0...
+2024-12-05 12:33:26,583 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 12:33:26,583 - INFO - attempting to process the Hamiltonian...
+2024-12-05 12:33:26,583 - INFO - number of supporting files: 2
+2024-12-05 12:33:26,583 - INFO - supporting data file UUID: 1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7.
+2024-12-05 12:33:26,583 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVTZ.1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7.gz.
+2024-12-05 12:33:26,583 - INFO - assuming fcidump.si_o_cc-pVTZ.1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7.gz is an FCIDUMP file.
+2024-12-05 12:33:26,593 - INFO - number of entries in Hamiltonian_features.csv:  169
+2024-12-05 12:33:26,593 - INFO - instance_data_object_uuid 1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7 is already in the feature database.  Skipping it!
+2024-12-05 12:33:26,593 - INFO - supporting data file UUID: b37630a8-c0e0-4a2f-950f-b132623cf31c.
+2024-12-05 12:33:26,593 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_o_cc-pVTZ.b37630a8-c0e0-4a2f-950f-b132623cf31c.chk.
+2024-12-05 12:33:26,593 - INFO - assuming si_o_cc-pVTZ.b37630a8-c0e0-4a2f-950f-b132623cf31c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 12:33:26,593 - INFO - parsing ../problem_instances/problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json
+2024-12-05 12:33:26,594 - INFO - problem_instance UUID: ea2e13c5-6d80-466e-bd6b-6289e10ed82b
+2024-12-05 12:33:26,594 - INFO - problem_instance short name: h_o_cl_0
+2024-12-05 12:33:26,594 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-05 12:33:26,594 - INFO - task UUID: bd44e482-057d-42c3-a052-cbd952fa8025...
+2024-12-05 12:33:26,595 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 12:33:26,595 - INFO - attempting to process the Hamiltonian...
+2024-12-05 12:33:26,595 - INFO - number of supporting files: 2
+2024-12-05 12:33:26,595 - INFO - supporting data file UUID: 95dec49b-7d4e-4889-9e31-97e21db7b329.
+2024-12-05 12:33:26,595 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz.
+2024-12-05 12:33:26,595 - INFO - assuming fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz is an FCIDUMP file.
+2024-12-05 12:33:26,605 - INFO - number of entries in Hamiltonian_features.csv:  169
+2024-12-05 12:33:26,605 - INFO - instance_data_object_uuid 95dec49b-7d4e-4889-9e31-97e21db7b329 is already in the feature database.  Skipping it!
+2024-12-05 12:33:26,605 - INFO - supporting data file UUID: aa593c42-1dff-4302-b3f6-85eb6945f108.
+2024-12-05 12:33:26,605 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk.
+2024-12-05 12:33:26,606 - INFO - assuming h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 12:33:26,606 - INFO - task UUID: fea4b4a2-64a1-45c3-a760-83aec702bdca...
+2024-12-05 12:33:26,607 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 12:33:26,607 - INFO - attempting to process the Hamiltonian...
+2024-12-05 12:33:26,607 - INFO - number of supporting files: 2
+2024-12-05 12:33:26,607 - INFO - supporting data file UUID: e8ed1ee4-2780-4978-8d21-d1a23a30ae8d.
+2024-12-05 12:33:26,607 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_o_cl_cc-pVTZ.e8ed1ee4-2780-4978-8d21-d1a23a30ae8d.gz.
+2024-12-05 12:33:26,607 - INFO - assuming fcidump.h_o_cl_cc-pVTZ.e8ed1ee4-2780-4978-8d21-d1a23a30ae8d.gz is an FCIDUMP file.
+2024-12-05 12:33:26,617 - INFO - number of entries in Hamiltonian_features.csv:  169
+2024-12-05 12:33:26,617 - INFO - did NOT find instance_data_object_uuid e8ed1ee4-2780-4978-8d21-d1a23a30ae8d in database.
+2024-12-05 12:33:26,617 - INFO - Processing instance_data_object_uuid e8ed1ee4-2780-4978-8d21-d1a23a30ae8d ...
+2024-12-05 12:33:26,617 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_o_cl_cc-pVTZ.e8ed1ee4-2780-4978-8d21-d1a23a30ae8d.gz...
+2024-12-05 12:33:26,632 - INFO - Connected (version 2.0, client 0)
+2024-12-05 12:33:27,208 - INFO - Authentication (publickey) successful!
+2024-12-05 12:33:27,235 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-05 12:33:41,597 - INFO - [chan 0] sftp session closed.
+2024-12-05 12:33:41,597 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-05 12:33:41,597 - INFO - decompressing file fcidump.h_o_cl_cc-pVTZ.e8ed1ee4-2780-4978-8d21-d1a23a30ae8d.gz...
+2024-12-05 12:33:43,162 - INFO - this script has been running for 26.45 hours.
+2024-12-05 12:33:43,163 - INFO - ===============================================
+2024-12-05 12:33:43,163 - INFO - calculating Hamiltonian features...
+2024-12-05 12:33:43,163 - INFO - reading data from fcidump.h_o_cl_cc-pVTZ.e8ed1ee4-2780-4978-8d21-d1a23a30ae8d
+2024-12-05 12:33:56,546 - INFO - finished reading FCIDUMP data.
+2024-12-05 12:33:56,546 - INFO - data['NORB']: 78
+2024-12-05 12:33:56,546 - INFO - len(data['H1']): 78
+2024-12-05 12:33:56,546 - INFO - ao2mo.restore...
+2024-12-05 12:33:56,605 - INFO - done.
+2024-12-05 12:33:56,605 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-05 12:33:56,605 - INFO - done.
+2024-12-05 12:33:56,605 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-05 14:07:05,854 - INFO - done.
+2024-12-05 14:07:05,854 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-05 14:14:46,363 - INFO - done.
+2024-12-05 14:14:46,364 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-05 14:15:43,560 - INFO - done.
+2024-12-05 14:15:43,561 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-05 14:15:52,543 - INFO - done.
+2024-12-05 14:15:52,543 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-05 14:15:52,543 - INFO - done.
+2024-12-05 14:15:52,544 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-05 14:15:52,544 - INFO - done.
+2024-12-05 14:15:56,867 - INFO - Hamiltonian features calculation run time (seconds): 6133.703953
+2024-12-05 14:15:56,867 - INFO - wrote df_eigs to file: df_eigs.e8ed1ee4-2780-4978-8d21-d1a23a30ae8d.bin
+2024-12-05 14:15:56,867 - INFO - deleting file fcidump.h_o_cl_cc-pVTZ.e8ed1ee4-2780-4978-8d21-d1a23a30ae8d.
+2024-12-05 14:15:56,904 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-05 14:15:56,911 - INFO - this script has been running for 28.16 hours.
+2024-12-05 14:15:56,911 - INFO - supporting data file UUID: 3f652fb4-0324-46c1-ae9a-d69ed4da1756.
+2024-12-05 14:15:56,911 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_o_cl_cc-pVTZ.3f652fb4-0324-46c1-ae9a-d69ed4da1756.chk.
+2024-12-05 14:15:56,911 - INFO - assuming h_o_cl_cc-pVTZ.3f652fb4-0324-46c1-ae9a-d69ed4da1756.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 14:15:56,911 - INFO - parsing ../problem_instances/problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json
+2024-12-05 14:15:56,912 - INFO - problem_instance UUID: 67f72316-2262-44fb-8c0a-e159e1cd0cf0
+2024-12-05 14:15:56,912 - INFO - problem_instance short name: Sc_0
+2024-12-05 14:15:56,912 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-05 14:15:56,912 - INFO - task UUID: fb87d637-aaab-4e8f-8898-4ecca8bd0fe0...
+2024-12-05 14:15:56,913 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 14:15:56,913 - INFO - attempting to process the Hamiltonian...
+2024-12-05 14:15:56,913 - INFO - number of supporting files: 2
+2024-12-05 14:15:56,913 - INFO - supporting data file UUID: 9da0b1fb-c6a5-4da5-b390-3920e3c26154.
+2024-12-05 14:15:56,913 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc0_vdz.9da0b1fb-c6a5-4da5-b390-3920e3c26154.gz.
+2024-12-05 14:15:56,914 - INFO - assuming fcidump.Sc0_vdz.9da0b1fb-c6a5-4da5-b390-3920e3c26154.gz is an FCIDUMP file.
+2024-12-05 14:15:56,924 - INFO - number of entries in Hamiltonian_features.csv:  170
+2024-12-05 14:15:56,925 - INFO - instance_data_object_uuid 9da0b1fb-c6a5-4da5-b390-3920e3c26154 is already in the feature database.  Skipping it!
+2024-12-05 14:15:56,925 - INFO - supporting data file UUID: 11066a5f-4cab-41ed-9bcf-bc34a77d52c6.
+2024-12-05 14:15:56,925 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Sc0_vdz.11066a5f-4cab-41ed-9bcf-bc34a77d52c6.chk.
+2024-12-05 14:15:56,925 - INFO - assuming Sc0_vdz.11066a5f-4cab-41ed-9bcf-bc34a77d52c6.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 14:15:56,925 - INFO - task UUID: 96c6a0d7-8a1e-4189-a934-833b80ade346...
+2024-12-05 14:15:56,926 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 14:15:56,926 - INFO - number of orbitals:  135
+2024-12-05 14:15:56,926 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-05 14:15:56,926 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 14:15:56,927 - INFO - moving on ...
+2024-12-05 14:15:56,927 - INFO - task UUID: dc1da839-0ccc-434c-bf9c-a3874ffc3b1c...
+2024-12-05 14:15:56,928 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 14:15:56,928 - INFO - number of orbitals:  88
+2024-12-05 14:15:56,928 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-05 14:15:56,928 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 14:15:56,928 - INFO - moving on ...
+2024-12-05 14:15:56,928 - INFO - parsing ../problem_instances/problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json
+2024-12-05 14:15:56,928 - INFO - problem_instance UUID: 162f41da-af43-427c-a8bc-ae9fa97ace95
+2024-12-05 14:15:56,928 - INFO - problem_instance short name: O_0
+2024-12-05 14:15:56,928 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-05 14:15:56,928 - INFO - task UUID: 402d5237-16a3-4eb8-8bd4-5dcf2cb14c36...
+2024-12-05 14:15:56,929 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 14:15:56,930 - INFO - attempting to process the Hamiltonian...
+2024-12-05 14:15:56,930 - INFO - number of supporting files: 2
+2024-12-05 14:15:56,930 - INFO - supporting data file UUID: c3e26bde-f8e2-4e34-a833-9176dc6c5d58.
+2024-12-05 14:15:56,930 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz.
+2024-12-05 14:15:56,930 - INFO - assuming fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz is an FCIDUMP file.
+2024-12-05 14:15:56,940 - INFO - number of entries in Hamiltonian_features.csv:  170
+2024-12-05 14:15:56,941 - INFO - instance_data_object_uuid c3e26bde-f8e2-4e34-a833-9176dc6c5d58 is already in the feature database.  Skipping it!
+2024-12-05 14:15:56,941 - INFO - supporting data file UUID: ea4019d6-415e-4efd-8627-d973327ce19e.
+2024-12-05 14:15:56,941 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk.
+2024-12-05 14:15:56,941 - INFO - assuming O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 14:15:56,941 - INFO - task UUID: b4e88a1e-f05f-4ff7-bd91-b24a5073c6ca...
+2024-12-05 14:15:56,942 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 14:15:56,942 - INFO - attempting to process the Hamiltonian...
+2024-12-05 14:15:56,942 - INFO - number of supporting files: 2
+2024-12-05 14:15:56,942 - INFO - supporting data file UUID: 31ade416-8bd1-4671-953c-c62f281cd96d.
+2024-12-05 14:15:56,942 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vqz.31ade416-8bd1-4671-953c-c62f281cd96d.gz.
+2024-12-05 14:15:56,943 - INFO - assuming fcidump.O0_vqz.31ade416-8bd1-4671-953c-c62f281cd96d.gz is an FCIDUMP file.
+2024-12-05 14:15:56,953 - INFO - number of entries in Hamiltonian_features.csv:  170
+2024-12-05 14:15:56,954 - INFO - did NOT find instance_data_object_uuid 31ade416-8bd1-4671-953c-c62f281cd96d in database.
+2024-12-05 14:15:56,954 - INFO - Processing instance_data_object_uuid 31ade416-8bd1-4671-953c-c62f281cd96d ...
+2024-12-05 14:15:56,954 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vqz.31ade416-8bd1-4671-953c-c62f281cd96d.gz...
+2024-12-05 14:15:56,960 - INFO - Connected (version 2.0, client 0)
+2024-12-05 14:15:57,508 - INFO - Authentication (publickey) successful!
+2024-12-05 14:15:57,526 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-05 14:16:01,150 - INFO - [chan 0] sftp session closed.
+2024-12-05 14:16:01,150 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-05 14:16:01,150 - INFO - decompressing file fcidump.O0_vqz.31ade416-8bd1-4671-953c-c62f281cd96d.gz...
+2024-12-05 14:16:01,945 - INFO - this script has been running for 28.16 hours.
+2024-12-05 14:16:01,945 - INFO - ===============================================
+2024-12-05 14:16:01,945 - INFO - calculating Hamiltonian features...
+2024-12-05 14:16:01,945 - INFO - reading data from fcidump.O0_vqz.31ade416-8bd1-4671-953c-c62f281cd96d
+2024-12-05 14:16:08,660 - INFO - finished reading FCIDUMP data.
+2024-12-05 14:16:08,660 - INFO - data['NORB']: 79
+2024-12-05 14:16:08,660 - INFO - len(data['H1']): 79
+2024-12-05 14:16:08,660 - INFO - ao2mo.restore...
+2024-12-05 14:16:08,718 - INFO - done.
+2024-12-05 14:16:08,718 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-05 14:16:08,718 - INFO - done.
+2024-12-05 14:16:08,718 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-05 15:01:19,611 - INFO - done.
+2024-12-05 15:01:19,611 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-05 15:04:36,159 - INFO - done.
+2024-12-05 15:04:36,160 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-05 15:04:55,823 - INFO - done.
+2024-12-05 15:04:55,823 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-05 15:05:06,613 - INFO - done.
+2024-12-05 15:05:06,613 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-05 15:05:06,613 - INFO - done.
+2024-12-05 15:05:06,613 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-05 15:05:06,614 - INFO - done.
+2024-12-05 15:05:08,655 - INFO - Hamiltonian features calculation run time (seconds): 2946.710384
+2024-12-05 15:05:08,656 - INFO - wrote df_eigs to file: df_eigs.31ade416-8bd1-4671-953c-c62f281cd96d.bin
+2024-12-05 15:05:08,656 - INFO - deleting file fcidump.O0_vqz.31ade416-8bd1-4671-953c-c62f281cd96d.
+2024-12-05 15:05:08,674 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-05 15:05:08,681 - INFO - this script has been running for 28.98 hours.
+2024-12-05 15:05:08,681 - INFO - supporting data file UUID: 2b1cc7fa-5247-4518-8fdb-3e467de4c483.
+2024-12-05 15:05:08,681 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vqz.2b1cc7fa-5247-4518-8fdb-3e467de4c483.chk.
+2024-12-05 15:05:08,682 - INFO - assuming O0_vqz.2b1cc7fa-5247-4518-8fdb-3e467de4c483.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 15:05:08,682 - INFO - task UUID: 85a3a8d6-f2c7-458c-bbc3-25fd76d9afc0...
+2024-12-05 15:05:08,683 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 15:05:08,683 - INFO - attempting to process the Hamiltonian...
+2024-12-05 15:05:08,683 - INFO - number of supporting files: 2
+2024-12-05 15:05:08,683 - INFO - supporting data file UUID: 1661aaae-621a-430d-990a-bcbbbe270dfb.
+2024-12-05 15:05:08,683 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.gz.
+2024-12-05 15:05:08,683 - INFO - assuming fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.gz is an FCIDUMP file.
+2024-12-05 15:05:08,694 - INFO - number of entries in Hamiltonian_features.csv:  171
+2024-12-05 15:05:08,695 - INFO - instance_data_object_uuid 1661aaae-621a-430d-990a-bcbbbe270dfb is already in the feature database.  Skipping it!
+2024-12-05 15:05:08,695 - INFO - supporting data file UUID: dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.
+2024-12-05 15:05:08,695 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vtz.dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.chk.
+2024-12-05 15:05:08,695 - INFO - assuming O0_vtz.dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 15:05:08,695 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
+2024-12-05 15:05:08,695 - INFO - problem_instance UUID: 8db449b1-265b-4a66-b965-a2b4833a88d1
+2024-12-05 15:05:08,695 - INFO - problem_instance short name: planted_solution_0009
+2024-12-05 15:05:08,695 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-05 15:05:08,695 - INFO - task UUID: 8f373cb0-952d-48c6-a871-8a10e52e7c19...
+2024-12-05 15:05:08,696 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 15:05:08,696 - INFO - attempting to process the Hamiltonian...
+2024-12-05 15:05:08,696 - INFO - number of supporting files: 1
+2024-12-05 15:05:08,697 - INFO - supporting data file UUID: bbbbba1c-868c-45a5-b16c-0c17536e83d8.
+2024-12-05 15:05:08,697 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0009.bbbbba1c-868c-45a5-b16c-0c17536e83d8.gz.
+2024-12-05 15:05:08,697 - INFO - assuming fcidump.planted_solution_0009.bbbbba1c-868c-45a5-b16c-0c17536e83d8.gz is an FCIDUMP file.
+2024-12-05 15:05:08,707 - INFO - number of entries in Hamiltonian_features.csv:  171
+2024-12-05 15:05:08,708 - INFO - instance_data_object_uuid bbbbba1c-868c-45a5-b16c-0c17536e83d8 is already in the feature database.  Skipping it!
+2024-12-05 15:05:08,708 - INFO - parsing ../problem_instances/problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json
+2024-12-05 15:05:08,708 - INFO - problem_instance UUID: 208f2e50-2b56-4e72-815a-cba5cec1264c
+2024-12-05 15:05:08,708 - INFO - problem_instance short name: h2_s_0
+2024-12-05 15:05:08,708 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-05 15:05:08,708 - INFO - task UUID: f2f09d9f-8328-4d4a-ba91-089f9e56bf0d...
+2024-12-05 15:05:08,709 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 15:05:08,709 - INFO - attempting to process the Hamiltonian...
+2024-12-05 15:05:08,709 - INFO - number of supporting files: 2
+2024-12-05 15:05:08,710 - INFO - supporting data file UUID: 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.
+2024-12-05 15:05:08,710 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz.
+2024-12-05 15:05:08,710 - INFO - assuming fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz is an FCIDUMP file.
+2024-12-05 15:05:08,720 - INFO - number of entries in Hamiltonian_features.csv:  171
+2024-12-05 15:05:08,721 - INFO - instance_data_object_uuid 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9 is already in the feature database.  Skipping it!
+2024-12-05 15:05:08,721 - INFO - supporting data file UUID: b28fc567-776a-49e9-b537-f885125f2e41.
+2024-12-05 15:05:08,721 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk.
+2024-12-05 15:05:08,721 - INFO - assuming h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 15:05:08,721 - INFO - task UUID: 3d5186f9-82b3-4de0-9bc1-242d7bdb678a...
+2024-12-05 15:05:08,722 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 15:05:08,722 - INFO - number of orbitals:  119
+2024-12-05 15:05:08,722 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-05 15:05:08,722 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 15:05:08,722 - INFO - moving on ...
+2024-12-05 15:05:08,722 - INFO - task UUID: ec0baf59-05f5-49df-b5e5-8f887d822a10...
+2024-12-05 15:05:08,723 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 15:05:08,724 - INFO - attempting to process the Hamiltonian...
+2024-12-05 15:05:08,724 - INFO - number of supporting files: 2
+2024-12-05 15:05:08,724 - INFO - supporting data file UUID: 83f0f242-e184-4581-a77a-f019731d8a6f.
+2024-12-05 15:05:08,724 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVTZ.83f0f242-e184-4581-a77a-f019731d8a6f.gz.
+2024-12-05 15:05:08,724 - INFO - assuming fcidump.h2_s_cc-pVTZ.83f0f242-e184-4581-a77a-f019731d8a6f.gz is an FCIDUMP file.
+2024-12-05 15:05:08,734 - INFO - number of entries in Hamiltonian_features.csv:  171
+2024-12-05 15:05:08,735 - INFO - instance_data_object_uuid 83f0f242-e184-4581-a77a-f019731d8a6f is already in the feature database.  Skipping it!
+2024-12-05 15:05:08,735 - INFO - supporting data file UUID: 2081f24a-d7ea-452a-b9bc-9901d06282d6.
+2024-12-05 15:05:08,735 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVTZ.2081f24a-d7ea-452a-b9bc-9901d06282d6.chk.
+2024-12-05 15:05:08,735 - INFO - assuming h2_s_cc-pVTZ.2081f24a-d7ea-452a-b9bc-9901d06282d6.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 15:05:08,735 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
+2024-12-05 15:05:08,735 - INFO - problem_instance UUID: e0adafc5-789e-43e6-8f9e-e718da28de3a
+2024-12-05 15:05:08,735 - INFO - problem_instance short name: planted_solution_0004
+2024-12-05 15:05:08,735 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-05 15:05:08,735 - INFO - task UUID: c9809448-2f3d-40d4-858d-6288a4703af4...
+2024-12-05 15:05:08,736 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 15:05:08,737 - INFO - attempting to process the Hamiltonian...
+2024-12-05 15:05:08,737 - INFO - number of supporting files: 1
+2024-12-05 15:05:08,737 - INFO - supporting data file UUID: 52ddfe55-8758-448b-a6b1-3afdab85fdf4.
+2024-12-05 15:05:08,737 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0004.52ddfe55-8758-448b-a6b1-3afdab85fdf4.gz.
+2024-12-05 15:05:08,737 - INFO - assuming fcidump.planted_solution_0004.52ddfe55-8758-448b-a6b1-3afdab85fdf4.gz is an FCIDUMP file.
+2024-12-05 15:05:08,747 - INFO - number of entries in Hamiltonian_features.csv:  171
+2024-12-05 15:05:08,748 - INFO - instance_data_object_uuid 52ddfe55-8758-448b-a6b1-3afdab85fdf4 is already in the feature database.  Skipping it!
+2024-12-05 15:05:08,748 - INFO - parsing ../problem_instances/problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json
+2024-12-05 15:05:08,748 - INFO - problem_instance UUID: 33c9a058-7a67-454c-856c-2519ba55b44d
+2024-12-05 15:05:08,748 - INFO - problem_instance short name: Fe_1
+2024-12-05 15:05:08,748 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-05 15:05:08,748 - INFO - task UUID: a7e26b10-bd6b-457c-978e-9050f6529007...
+2024-12-05 15:05:08,749 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 15:05:08,749 - INFO - attempting to process the Hamiltonian...
+2024-12-05 15:05:08,750 - INFO - number of supporting files: 2
+2024-12-05 15:05:08,750 - INFO - supporting data file UUID: b57e3b82-2511-4c00-a850-f6aeba98b0b2.
+2024-12-05 15:05:08,750 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe1_vdz.b57e3b82-2511-4c00-a850-f6aeba98b0b2.gz.
+2024-12-05 15:05:08,750 - INFO - assuming fcidump.Fe1_vdz.b57e3b82-2511-4c00-a850-f6aeba98b0b2.gz is an FCIDUMP file.
+2024-12-05 15:05:08,760 - INFO - number of entries in Hamiltonian_features.csv:  171
+2024-12-05 15:05:08,761 - INFO - instance_data_object_uuid b57e3b82-2511-4c00-a850-f6aeba98b0b2 is already in the feature database.  Skipping it!
+2024-12-05 15:05:08,761 - INFO - supporting data file UUID: eaab709a-c628-4295-85d0-412071d1d7cc.
+2024-12-05 15:05:08,761 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Fe1_vdz.eaab709a-c628-4295-85d0-412071d1d7cc.chk.
+2024-12-05 15:05:08,761 - INFO - assuming Fe1_vdz.eaab709a-c628-4295-85d0-412071d1d7cc.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 15:05:08,761 - INFO - task UUID: 6ab8d16c-b8f3-4780-b278-dad81646ca8c...
+2024-12-05 15:05:08,762 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 15:05:08,762 - INFO - number of orbitals:  88
+2024-12-05 15:05:08,763 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-05 15:05:08,763 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 15:05:08,763 - INFO - moving on ...
+2024-12-05 15:05:08,763 - INFO - parsing ../problem_instances/problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json
+2024-12-05 15:05:08,763 - INFO - problem_instance UUID: bcc86483-2a7e-4271-b6fc-238ef5e682f6
+2024-12-05 15:05:08,763 - INFO - problem_instance short name: VO_0
+2024-12-05 15:05:08,763 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-05 15:05:08,763 - INFO - task UUID: 63c089b2-1940-4301-89d6-93ecc98c07f1...
+2024-12-05 15:05:08,764 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 15:05:08,764 - INFO - attempting to process the Hamiltonian...
+2024-12-05 15:05:08,764 - INFO - number of supporting files: 2
+2024-12-05 15:05:08,764 - INFO - supporting data file UUID: c6137fbe-c5ef-4572-9e3a-3261e9acaca0.
+2024-12-05 15:05:08,764 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.VO_vdz.c6137fbe-c5ef-4572-9e3a-3261e9acaca0.gz.
+2024-12-05 15:05:08,764 - INFO - assuming fcidump.VO_vdz.c6137fbe-c5ef-4572-9e3a-3261e9acaca0.gz is an FCIDUMP file.
+2024-12-05 15:05:08,775 - INFO - number of entries in Hamiltonian_features.csv:  171
+2024-12-05 15:05:08,775 - INFO - did NOT find instance_data_object_uuid c6137fbe-c5ef-4572-9e3a-3261e9acaca0 in database.
+2024-12-05 15:05:08,775 - INFO - Processing instance_data_object_uuid c6137fbe-c5ef-4572-9e3a-3261e9acaca0 ...
+2024-12-05 15:05:08,775 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.VO_vdz.c6137fbe-c5ef-4572-9e3a-3261e9acaca0.gz...
+2024-12-05 15:05:08,780 - INFO - Connected (version 2.0, client 0)
+2024-12-05 15:05:09,324 - INFO - Authentication (publickey) successful!
+2024-12-05 15:05:09,339 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-05 15:05:44,043 - INFO - [chan 0] sftp session closed.
+2024-12-05 15:05:44,043 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-05 15:05:44,043 - INFO - decompressing file fcidump.VO_vdz.c6137fbe-c5ef-4572-9e3a-3261e9acaca0.gz...
+2024-12-05 15:05:46,362 - INFO - this script has been running for 28.99 hours.
+2024-12-05 15:05:46,363 - INFO - ===============================================
+2024-12-05 15:05:46,363 - INFO - calculating Hamiltonian features...
+2024-12-05 15:05:46,363 - INFO - reading data from fcidump.VO_vdz.c6137fbe-c5ef-4572-9e3a-3261e9acaca0
+2024-12-05 15:06:06,340 - INFO - finished reading FCIDUMP data.
+2024-12-05 15:06:06,340 - INFO - data['NORB']: 76
+2024-12-05 15:06:06,340 - INFO - len(data['H1']): 76
+2024-12-05 15:06:06,340 - INFO - ao2mo.restore...
+2024-12-05 15:06:06,391 - INFO - done.
+2024-12-05 15:06:06,391 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-05 15:06:06,391 - INFO - done.
+2024-12-05 15:06:06,391 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-05 17:12:48,364 - INFO - done.
+2024-12-05 17:12:48,364 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-05 17:18:46,474 - INFO - done.
+2024-12-05 17:18:46,474 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-05 17:19:29,960 - INFO - done.
+2024-12-05 17:19:29,960 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-05 17:19:38,282 - INFO - done.
+2024-12-05 17:19:38,282 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-05 17:19:38,282 - INFO - done.
+2024-12-05 17:19:38,282 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-05 17:19:38,282 - INFO - done.
+2024-12-05 17:19:41,951 - INFO - Hamiltonian features calculation run time (seconds): 8035.588136
+2024-12-05 17:19:41,951 - INFO - wrote df_eigs to file: df_eigs.c6137fbe-c5ef-4572-9e3a-3261e9acaca0.bin
+2024-12-05 17:19:41,951 - INFO - deleting file fcidump.VO_vdz.c6137fbe-c5ef-4572-9e3a-3261e9acaca0.
+2024-12-05 17:19:42,004 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-05 17:19:42,012 - INFO - this script has been running for 31.22 hours.
+2024-12-05 17:19:42,012 - INFO - supporting data file UUID: 033989fa-5cc5-4ca2-8e7a-a567b823a18f.
+2024-12-05 17:19:42,012 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/VO_vdz.033989fa-5cc5-4ca2-8e7a-a567b823a18f.chk.
+2024-12-05 17:19:42,012 - INFO - assuming VO_vdz.033989fa-5cc5-4ca2-8e7a-a567b823a18f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 17:19:42,012 - INFO - parsing ../problem_instances/problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
+2024-12-05 17:19:42,013 - INFO - problem_instance UUID: 90d4e4fc-1216-4846-b45f-198c0530e29b
+2024-12-05 17:19:42,013 - INFO - problem_instance short name: mo2_n2
+2024-12-05 17:19:42,013 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-05 17:19:42,013 - INFO - task UUID: e3a07092-d1e5-4867-a4d7-d0258f9df6db...
+2024-12-05 17:19:42,013 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 17:19:42,013 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 17:19:42,013 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 17:19:42,014 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 17:19:42,015 - INFO - attempting to process the Hamiltonian...
+2024-12-05 17:19:42,015 - INFO - number of supporting files: 1
+2024-12-05 17:19:42,015 - INFO - supporting data file UUID: 09c3ddd5-0187-46e8-95c3-157c470cb69a.
+2024-12-05 17:19:42,015 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.13_1_lut_ts_noncan_0.2_new.09c3ddd5-0187-46e8-95c3-157c470cb69a.gz.
+2024-12-05 17:19:42,015 - INFO - assuming fcidump.13_1_lut_ts_noncan_0.2_new.09c3ddd5-0187-46e8-95c3-157c470cb69a.gz is an FCIDUMP file.
+2024-12-05 17:19:42,026 - INFO - number of entries in Hamiltonian_features.csv:  172
+2024-12-05 17:19:42,026 - INFO - instance_data_object_uuid 09c3ddd5-0187-46e8-95c3-157c470cb69a is already in the feature database.  Skipping it!
+2024-12-05 17:19:42,026 - INFO - task UUID: 138733f0-08f5-4077-b848-813c8ec53c79...
+2024-12-05 17:19:42,026 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 17:19:42,027 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 17:19:42,027 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 17:19:42,028 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 17:19:42,028 - INFO - attempting to process the Hamiltonian...
+2024-12-05 17:19:42,029 - INFO - number of supporting files: 1
+2024-12-05 17:19:42,029 - INFO - supporting data file UUID: f36a9dbc-c34a-401f-8ea6-dc996d785edf.
+2024-12-05 17:19:42,029 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.14_1_lut_prod_noncan_0.2_new.f36a9dbc-c34a-401f-8ea6-dc996d785edf.gz.
+2024-12-05 17:19:42,029 - INFO - assuming fcidump.14_1_lut_prod_noncan_0.2_new.f36a9dbc-c34a-401f-8ea6-dc996d785edf.gz is an FCIDUMP file.
+2024-12-05 17:19:42,039 - INFO - number of entries in Hamiltonian_features.csv:  172
+2024-12-05 17:19:42,040 - INFO - instance_data_object_uuid f36a9dbc-c34a-401f-8ea6-dc996d785edf is already in the feature database.  Skipping it!
+2024-12-05 17:19:42,040 - INFO - task UUID: 79b74ad4-afa8-458f-87a3-a5ec339056c6...
+2024-12-05 17:19:42,040 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 17:19:42,040 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 17:19:42,040 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 17:19:42,041 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 17:19:42,042 - INFO - attempting to process the Hamiltonian...
+2024-12-05 17:19:42,042 - INFO - number of supporting files: 1
+2024-12-05 17:19:42,042 - INFO - supporting data file UUID: 9cba211b-820c-4ad4-a050-336e8049e1c7.
+2024-12-05 17:19:42,042 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.15_1_lut_react_noncan_0.2_new.9cba211b-820c-4ad4-a050-336e8049e1c7.gz.
+2024-12-05 17:19:42,042 - INFO - assuming fcidump.15_1_lut_react_noncan_0.2_new.9cba211b-820c-4ad4-a050-336e8049e1c7.gz is an FCIDUMP file.
+2024-12-05 17:19:42,052 - INFO - number of entries in Hamiltonian_features.csv:  172
+2024-12-05 17:19:42,053 - INFO - instance_data_object_uuid 9cba211b-820c-4ad4-a050-336e8049e1c7 is already in the feature database.  Skipping it!
+2024-12-05 17:19:42,053 - INFO - parsing ../problem_instances/problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json
+2024-12-05 17:19:42,053 - INFO - problem_instance UUID: 1c3155e0-3679-4eff-bed0-57a1082672c3
+2024-12-05 17:19:42,053 - INFO - problem_instance short name: c_o_0
+2024-12-05 17:19:42,053 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-05 17:19:42,053 - INFO - task UUID: 02588640-a5ae-48e6-b28b-f6759886ab70...
+2024-12-05 17:19:42,054 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 17:19:42,054 - INFO - attempting to process the Hamiltonian...
+2024-12-05 17:19:42,054 - INFO - number of supporting files: 2
+2024-12-05 17:19:42,055 - INFO - supporting data file UUID: 5de3dbbd-1d79-45c9-ac75-4140ae123baa.
+2024-12-05 17:19:42,055 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz.
+2024-12-05 17:19:42,055 - INFO - assuming fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz is an FCIDUMP file.
+2024-12-05 17:19:42,065 - INFO - number of entries in Hamiltonian_features.csv:  172
+2024-12-05 17:19:42,065 - INFO - instance_data_object_uuid 5de3dbbd-1d79-45c9-ac75-4140ae123baa is already in the feature database.  Skipping it!
+2024-12-05 17:19:42,065 - INFO - supporting data file UUID: b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.
+2024-12-05 17:19:42,066 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk.
+2024-12-05 17:19:42,066 - INFO - assuming c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 17:19:42,066 - INFO - task UUID: 7ea61c79-c0e5-453b-8fd0-b176cb8821a7...
+2024-12-05 17:19:42,067 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 17:19:42,067 - INFO - number of orbitals:  110
+2024-12-05 17:19:42,067 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-05 17:19:42,067 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 17:19:42,067 - INFO - moving on ...
+2024-12-05 17:19:42,067 - INFO - task UUID: a92f6594-5ccc-4385-9cb5-8c21b4407dcf...
+2024-12-05 17:19:42,068 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 17:19:42,069 - INFO - attempting to process the Hamiltonian...
+2024-12-05 17:19:42,069 - INFO - number of supporting files: 2
+2024-12-05 17:19:42,069 - INFO - supporting data file UUID: 2b749f51-9ea9-41c4-9f67-e9c8334478c4.
+2024-12-05 17:19:42,069 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVTZ.2b749f51-9ea9-41c4-9f67-e9c8334478c4.gz.
+2024-12-05 17:19:42,069 - INFO - assuming fcidump.c_o_cc-pVTZ.2b749f51-9ea9-41c4-9f67-e9c8334478c4.gz is an FCIDUMP file.
+2024-12-05 17:19:42,079 - INFO - number of entries in Hamiltonian_features.csv:  172
+2024-12-05 17:19:42,080 - INFO - instance_data_object_uuid 2b749f51-9ea9-41c4-9f67-e9c8334478c4 is already in the feature database.  Skipping it!
+2024-12-05 17:19:42,080 - INFO - supporting data file UUID: 362780fa-e430-4477-abe0-cef3e01f4bc8.
+2024-12-05 17:19:42,080 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVTZ.362780fa-e430-4477-abe0-cef3e01f4bc8.chk.
+2024-12-05 17:19:42,080 - INFO - assuming c_o_cc-pVTZ.362780fa-e430-4477-abe0-cef3e01f4bc8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 17:19:42,080 - INFO - parsing ../problem_instances/problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json
+2024-12-05 17:19:42,080 - INFO - problem_instance UUID: 18e1973e-d6cf-48d6-9ca4-c1af21ff7c98
+2024-12-05 17:19:42,080 - INFO - problem_instance short name: V_1
+2024-12-05 17:19:42,080 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-05 17:19:42,080 - INFO - task UUID: 6d0f8edd-507f-43d5-9960-9ad49532ee42...
+2024-12-05 17:19:42,081 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 17:19:42,082 - INFO - attempting to process the Hamiltonian...
+2024-12-05 17:19:42,082 - INFO - number of supporting files: 2
+2024-12-05 17:19:42,082 - INFO - supporting data file UUID: cf7aa422-2b82-4d7c-a031-8923e1fc8a41.
+2024-12-05 17:19:42,082 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V1_vdz.cf7aa422-2b82-4d7c-a031-8923e1fc8a41.gz.
+2024-12-05 17:19:42,082 - INFO - assuming fcidump.V1_vdz.cf7aa422-2b82-4d7c-a031-8923e1fc8a41.gz is an FCIDUMP file.
+2024-12-05 17:19:42,093 - INFO - number of entries in Hamiltonian_features.csv:  172
+2024-12-05 17:19:42,093 - INFO - instance_data_object_uuid cf7aa422-2b82-4d7c-a031-8923e1fc8a41 is already in the feature database.  Skipping it!
+2024-12-05 17:19:42,093 - INFO - supporting data file UUID: 722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.
+2024-12-05 17:19:42,093 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/V1_vdz.722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.chk.
+2024-12-05 17:19:42,093 - INFO - assuming V1_vdz.722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 17:19:42,093 - INFO - task UUID: 106deaf8-422f-4e06-bf25-6191abd6eecf...
+2024-12-05 17:19:42,094 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 17:19:42,095 - INFO - number of orbitals:  88
+2024-12-05 17:19:42,095 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-05 17:19:42,095 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 17:19:42,095 - INFO - moving on ...
+2024-12-05 17:19:42,095 - INFO - parsing ../problem_instances/problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json
+2024-12-05 17:19:42,095 - INFO - problem_instance UUID: c1e4c7dd-2dc4-4dd0-889d-fb34f602965a
+2024-12-05 17:19:42,095 - INFO - problem_instance short name: Ti_0
+2024-12-05 17:19:42,095 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-05 17:19:42,095 - INFO - task UUID: ab61c91a-68ea-401f-a3ad-392e83ee802e...
+2024-12-05 17:19:42,096 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 17:19:42,096 - INFO - attempting to process the Hamiltonian...
+2024-12-05 17:19:42,096 - INFO - number of supporting files: 2
+2024-12-05 17:19:42,097 - INFO - supporting data file UUID: cdae3a0c-d613-4375-ab65-7088244b54ef.
+2024-12-05 17:19:42,097 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti0_vdz.cdae3a0c-d613-4375-ab65-7088244b54ef.gz.
+2024-12-05 17:19:42,097 - INFO - assuming fcidump.Ti0_vdz.cdae3a0c-d613-4375-ab65-7088244b54ef.gz is an FCIDUMP file.
+2024-12-05 17:19:42,108 - INFO - number of entries in Hamiltonian_features.csv:  172
+2024-12-05 17:19:42,108 - INFO - instance_data_object_uuid cdae3a0c-d613-4375-ab65-7088244b54ef is already in the feature database.  Skipping it!
+2024-12-05 17:19:42,108 - INFO - supporting data file UUID: 83c3df6f-5621-477f-8fad-7bddcb60c363.
+2024-12-05 17:19:42,108 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Ti0_vdz.83c3df6f-5621-477f-8fad-7bddcb60c363.chk.
+2024-12-05 17:19:42,108 - INFO - assuming Ti0_vdz.83c3df6f-5621-477f-8fad-7bddcb60c363.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 17:19:42,108 - INFO - task UUID: 0c023ffe-8453-4f5f-b29e-7863589fb191...
+2024-12-05 17:19:42,109 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 17:19:42,110 - INFO - number of orbitals:  88
+2024-12-05 17:19:42,110 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-05 17:19:42,110 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 17:19:42,110 - INFO - moving on ...
+2024-12-05 17:19:42,110 - INFO - parsing ../problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json
+2024-12-05 17:19:42,110 - INFO - problem_instance UUID: 19cada59-64cc-466c-8809-782a4f574dcc
+2024-12-05 17:19:42,110 - INFO - problem_instance short name: be_0
+2024-12-05 17:19:42,110 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-05 17:19:42,110 - INFO - task UUID: 3fb92ecd-bcbc-43dd-9f29-aa56ea646b75...
+2024-12-05 17:19:42,111 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 17:19:42,111 - INFO - attempting to process the Hamiltonian...
+2024-12-05 17:19:42,111 - INFO - number of supporting files: 2
+2024-12-05 17:19:42,111 - INFO - supporting data file UUID: cc2b3628-dc13-4a95-8765-37211a995068.
+2024-12-05 17:19:42,111 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz.
+2024-12-05 17:19:42,111 - INFO - assuming fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz is an FCIDUMP file.
+2024-12-05 17:19:42,122 - INFO - number of entries in Hamiltonian_features.csv:  172
+2024-12-05 17:19:42,122 - INFO - instance_data_object_uuid cc2b3628-dc13-4a95-8765-37211a995068 is already in the feature database.  Skipping it!
+2024-12-05 17:19:42,122 - INFO - supporting data file UUID: 79b642b0-4c36-4be3-813f-815ff5d4b99b.
+2024-12-05 17:19:42,122 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk.
+2024-12-05 17:19:42,122 - INFO - assuming be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 17:19:42,122 - INFO - task UUID: afdc2f74-eb52-41ae-b72a-30e5a4c07013...
+2024-12-05 17:19:42,124 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 17:19:42,124 - INFO - attempting to process the Hamiltonian...
+2024-12-05 17:19:42,124 - INFO - number of supporting files: 2
+2024-12-05 17:19:42,124 - INFO - supporting data file UUID: f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.
+2024-12-05 17:19:42,124 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVQZ.f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.gz.
+2024-12-05 17:19:42,124 - INFO - assuming fcidump.be_cc-pVQZ.f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.gz is an FCIDUMP file.
+2024-12-05 17:19:42,134 - INFO - number of entries in Hamiltonian_features.csv:  172
+2024-12-05 17:19:42,135 - INFO - instance_data_object_uuid f9afcdc1-ce5c-40dd-ae18-0afc933da5bb is already in the feature database.  Skipping it!
+2024-12-05 17:19:42,135 - INFO - supporting data file UUID: 26c5cd51-33c9-4c10-969e-07daa488861d.
+2024-12-05 17:19:42,135 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVQZ.26c5cd51-33c9-4c10-969e-07daa488861d.chk.
+2024-12-05 17:19:42,135 - INFO - assuming be_cc-pVQZ.26c5cd51-33c9-4c10-969e-07daa488861d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 17:19:42,135 - INFO - task UUID: 543e2ed4-a12d-495b-a246-1e4d905ad4a3...
+2024-12-05 17:19:42,136 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 17:19:42,136 - INFO - attempting to process the Hamiltonian...
+2024-12-05 17:19:42,136 - INFO - number of supporting files: 2
+2024-12-05 17:19:42,136 - INFO - supporting data file UUID: fdc83bd0-c9bd-47da-abee-99b743b36494.
+2024-12-05 17:19:42,136 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz.
+2024-12-05 17:19:42,137 - INFO - assuming fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz is an FCIDUMP file.
+2024-12-05 17:19:42,147 - INFO - number of entries in Hamiltonian_features.csv:  172
+2024-12-05 17:19:42,147 - INFO - instance_data_object_uuid fdc83bd0-c9bd-47da-abee-99b743b36494 is already in the feature database.  Skipping it!
+2024-12-05 17:19:42,147 - INFO - supporting data file UUID: fedfefb8-56ab-4bf5-8607-fe3950fd5962.
+2024-12-05 17:19:42,147 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk.
+2024-12-05 17:19:42,147 - INFO - assuming be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 17:19:42,147 - INFO - parsing ../problem_instances/problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json
+2024-12-05 17:19:42,148 - INFO - problem_instance UUID: d712afaf-6ec4-42d9-b5fd-1edee3ec1046
+2024-12-05 17:19:42,148 - INFO - problem_instance short name: O_1
+2024-12-05 17:19:42,148 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-05 17:19:42,148 - INFO - task UUID: 752966e5-7de7-4506-82ae-6b22cd54b1c1...
+2024-12-05 17:19:42,149 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 17:19:42,149 - INFO - attempting to process the Hamiltonian...
+2024-12-05 17:19:42,149 - INFO - number of supporting files: 2
+2024-12-05 17:19:42,149 - INFO - supporting data file UUID: 0767fb16-25bd-4f1c-b134-6b536191b36e.
+2024-12-05 17:19:42,149 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz.
+2024-12-05 17:19:42,149 - INFO - assuming fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz is an FCIDUMP file.
+2024-12-05 17:19:42,160 - INFO - number of entries in Hamiltonian_features.csv:  172
+2024-12-05 17:19:42,160 - INFO - instance_data_object_uuid 0767fb16-25bd-4f1c-b134-6b536191b36e is already in the feature database.  Skipping it!
+2024-12-05 17:19:42,160 - INFO - supporting data file UUID: db942588-339b-4fb6-a293-f853ebb812d7.
+2024-12-05 17:19:42,160 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk.
+2024-12-05 17:19:42,160 - INFO - assuming O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 17:19:42,160 - INFO - task UUID: 64122cc6-e1bb-4c11-8d00-2189d27194f1...
+2024-12-05 17:19:42,161 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 17:19:42,162 - INFO - attempting to process the Hamiltonian...
+2024-12-05 17:19:42,162 - INFO - number of supporting files: 2
+2024-12-05 17:19:42,162 - INFO - supporting data file UUID: 3b587c2c-9579-4c7b-8b3f-e00c69c42981.
+2024-12-05 17:19:42,162 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vqz.3b587c2c-9579-4c7b-8b3f-e00c69c42981.gz.
+2024-12-05 17:19:42,162 - INFO - assuming fcidump.O1_vqz.3b587c2c-9579-4c7b-8b3f-e00c69c42981.gz is an FCIDUMP file.
+2024-12-05 17:19:42,172 - INFO - number of entries in Hamiltonian_features.csv:  172
+2024-12-05 17:19:42,173 - INFO - did NOT find instance_data_object_uuid 3b587c2c-9579-4c7b-8b3f-e00c69c42981 in database.
+2024-12-05 17:19:42,173 - INFO - Processing instance_data_object_uuid 3b587c2c-9579-4c7b-8b3f-e00c69c42981 ...
+2024-12-05 17:19:42,173 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vqz.3b587c2c-9579-4c7b-8b3f-e00c69c42981.gz...
+2024-12-05 17:19:42,180 - INFO - Connected (version 2.0, client 0)
+2024-12-05 17:19:42,716 - INFO - Authentication (publickey) successful!
+2024-12-05 17:19:42,730 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-05 17:20:00,394 - INFO - [chan 0] sftp session closed.
+2024-12-05 17:20:00,394 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-05 17:20:00,395 - INFO - decompressing file fcidump.O1_vqz.3b587c2c-9579-4c7b-8b3f-e00c69c42981.gz...
+2024-12-05 17:20:01,831 - INFO - this script has been running for 31.23 hours.
+2024-12-05 17:20:01,831 - INFO - ===============================================
+2024-12-05 17:20:01,831 - INFO - calculating Hamiltonian features...
+2024-12-05 17:20:01,831 - INFO - reading data from fcidump.O1_vqz.3b587c2c-9579-4c7b-8b3f-e00c69c42981
+2024-12-05 17:20:13,169 - INFO - finished reading FCIDUMP data.
+2024-12-05 17:20:13,169 - INFO - data['NORB']: 79
+2024-12-05 17:20:13,169 - INFO - len(data['H1']): 79
+2024-12-05 17:20:13,169 - INFO - ao2mo.restore...
+2024-12-05 17:20:13,227 - INFO - done.
+2024-12-05 17:20:13,227 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-05 17:20:13,227 - INFO - done.
+2024-12-05 17:20:13,227 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-05 18:40:02,680 - INFO - done.
+2024-12-05 18:40:02,681 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-05 18:47:58,496 - INFO - done.
+2024-12-05 18:47:58,496 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-05 18:48:52,011 - INFO - done.
+2024-12-05 18:48:52,011 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-05 18:49:01,339 - INFO - done.
+2024-12-05 18:49:01,339 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-05 18:49:01,340 - INFO - done.
+2024-12-05 18:49:01,340 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-05 18:49:01,340 - INFO - done.
+2024-12-05 18:49:05,888 - INFO - Hamiltonian features calculation run time (seconds): 5344.056745
+2024-12-05 18:49:05,888 - INFO - wrote df_eigs to file: df_eigs.3b587c2c-9579-4c7b-8b3f-e00c69c42981.bin
+2024-12-05 18:49:05,888 - INFO - deleting file fcidump.O1_vqz.3b587c2c-9579-4c7b-8b3f-e00c69c42981.
+2024-12-05 18:49:05,918 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-05 18:49:05,924 - INFO - this script has been running for 32.71 hours.
+2024-12-05 18:49:05,924 - INFO - supporting data file UUID: 9f9fdd09-bfd1-4771-a9b7-fbd854a6b0dc.
+2024-12-05 18:49:05,924 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vqz.9f9fdd09-bfd1-4771-a9b7-fbd854a6b0dc.chk.
+2024-12-05 18:49:05,924 - INFO - assuming O1_vqz.9f9fdd09-bfd1-4771-a9b7-fbd854a6b0dc.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 18:49:05,924 - INFO - task UUID: f9bdbb3b-91b6-43f3-93ca-bef1e10d3835...
+2024-12-05 18:49:05,926 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 18:49:05,926 - INFO - attempting to process the Hamiltonian...
+2024-12-05 18:49:05,926 - INFO - number of supporting files: 2
+2024-12-05 18:49:05,926 - INFO - supporting data file UUID: ee1c9912-bca9-42fa-a90d-421e9a26c785.
+2024-12-05 18:49:05,926 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.gz.
+2024-12-05 18:49:05,926 - INFO - assuming fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.gz is an FCIDUMP file.
+2024-12-05 18:49:05,936 - INFO - number of entries in Hamiltonian_features.csv:  173
+2024-12-05 18:49:05,937 - INFO - instance_data_object_uuid ee1c9912-bca9-42fa-a90d-421e9a26c785 is already in the feature database.  Skipping it!
+2024-12-05 18:49:05,937 - INFO - supporting data file UUID: b295de3f-c1ac-42ed-baf4-97cc52e0dba2.
+2024-12-05 18:49:05,937 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vtz.b295de3f-c1ac-42ed-baf4-97cc52e0dba2.chk.
+2024-12-05 18:49:05,937 - INFO - assuming O1_vtz.b295de3f-c1ac-42ed-baf4-97cc52e0dba2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 18:49:05,937 - INFO - parsing ../problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json
+2024-12-05 18:49:05,937 - INFO - problem_instance UUID: 0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57
+2024-12-05 18:49:05,937 - INFO - problem_instance short name: p_h3_0
+2024-12-05 18:49:05,937 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-05 18:49:05,937 - INFO - task UUID: af399f2b-a4f8-4fec-aca2-7c126ed989a5...
+2024-12-05 18:49:05,938 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 18:49:05,939 - INFO - attempting to process the Hamiltonian...
+2024-12-05 18:49:05,939 - INFO - number of supporting files: 2
+2024-12-05 18:49:05,939 - INFO - supporting data file UUID: 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.
+2024-12-05 18:49:05,939 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz.
+2024-12-05 18:49:05,939 - INFO - assuming fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz is an FCIDUMP file.
+2024-12-05 18:49:05,949 - INFO - number of entries in Hamiltonian_features.csv:  173
+2024-12-05 18:49:05,949 - INFO - instance_data_object_uuid 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1 is already in the feature database.  Skipping it!
+2024-12-05 18:49:05,949 - INFO - supporting data file UUID: e7dafb07-2975-4414-9924-2f8037778aee.
+2024-12-05 18:49:05,949 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk.
+2024-12-05 18:49:05,950 - INFO - assuming p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 18:49:05,950 - INFO - task UUID: 819ff18a-5aad-46df-83ef-bd209e44936b...
+2024-12-05 18:49:05,951 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 18:49:05,951 - INFO - attempting to process the Hamiltonian...
+2024-12-05 18:49:05,951 - INFO - number of supporting files: 2
+2024-12-05 18:49:05,951 - INFO - supporting data file UUID: 2b73f8d0-08fe-4cca-9e8a-cda5d21f4761.
+2024-12-05 18:49:05,951 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p_h3_cc-pVTZ.2b73f8d0-08fe-4cca-9e8a-cda5d21f4761.gz.
+2024-12-05 18:49:05,951 - INFO - assuming fcidump.p_h3_cc-pVTZ.2b73f8d0-08fe-4cca-9e8a-cda5d21f4761.gz is an FCIDUMP file.
+2024-12-05 18:49:05,961 - INFO - number of entries in Hamiltonian_features.csv:  173
+2024-12-05 18:49:05,961 - INFO - did NOT find instance_data_object_uuid 2b73f8d0-08fe-4cca-9e8a-cda5d21f4761 in database.
+2024-12-05 18:49:05,962 - INFO - Processing instance_data_object_uuid 2b73f8d0-08fe-4cca-9e8a-cda5d21f4761 ...
+2024-12-05 18:49:05,962 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p_h3_cc-pVTZ.2b73f8d0-08fe-4cca-9e8a-cda5d21f4761.gz...
+2024-12-05 18:49:05,966 - INFO - Connected (version 2.0, client 0)
+2024-12-05 18:49:06,474 - INFO - Authentication (publickey) successful!
+2024-12-05 18:49:06,493 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-05 18:49:31,280 - INFO - [chan 0] sftp session closed.
+2024-12-05 18:49:31,280 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-05 18:49:31,280 - INFO - decompressing file fcidump.p_h3_cc-pVTZ.2b73f8d0-08fe-4cca-9e8a-cda5d21f4761.gz...
+2024-12-05 18:49:33,394 - INFO - this script has been running for 32.72 hours.
+2024-12-05 18:49:33,394 - INFO - ===============================================
+2024-12-05 18:49:33,394 - INFO - calculating Hamiltonian features...
+2024-12-05 18:49:33,394 - INFO - reading data from fcidump.p_h3_cc-pVTZ.2b73f8d0-08fe-4cca-9e8a-cda5d21f4761
+2024-12-05 18:49:51,278 - INFO - finished reading FCIDUMP data.
+2024-12-05 18:49:51,278 - INFO - data['NORB']: 76
+2024-12-05 18:49:51,278 - INFO - len(data['H1']): 76
+2024-12-05 18:49:51,278 - INFO - ao2mo.restore...
+2024-12-05 18:49:51,326 - INFO - done.
+2024-12-05 18:49:51,326 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-05 18:49:51,326 - INFO - done.
+2024-12-05 18:49:51,326 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-05 20:54:56,555 - INFO - done.
+2024-12-05 20:54:56,555 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-05 21:04:59,944 - INFO - done.
+2024-12-05 21:04:59,944 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-05 21:06:13,496 - INFO - done.
+2024-12-05 21:06:13,496 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-05 21:06:21,763 - INFO - done.
+2024-12-05 21:06:21,763 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-05 21:06:21,763 - INFO - done.
+2024-12-05 21:06:21,763 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-05 21:06:21,763 - INFO - done.
+2024-12-05 21:06:27,545 - INFO - Hamiltonian features calculation run time (seconds): 8214.151715
+2024-12-05 21:06:27,546 - INFO - wrote df_eigs to file: df_eigs.2b73f8d0-08fe-4cca-9e8a-cda5d21f4761.bin
+2024-12-05 21:06:27,546 - INFO - deleting file fcidump.p_h3_cc-pVTZ.2b73f8d0-08fe-4cca-9e8a-cda5d21f4761.
+2024-12-05 21:06:27,594 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-05 21:06:27,601 - INFO - this script has been running for 35.00 hours.
+2024-12-05 21:06:27,601 - INFO - supporting data file UUID: b8c794eb-a077-4227-9777-80462e7beefd.
+2024-12-05 21:06:27,601 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p_h3_cc-pVTZ.b8c794eb-a077-4227-9777-80462e7beefd.chk.
+2024-12-05 21:06:27,601 - INFO - assuming p_h3_cc-pVTZ.b8c794eb-a077-4227-9777-80462e7beefd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 21:06:27,601 - INFO - parsing ../problem_instances/problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json
+2024-12-05 21:06:27,601 - INFO - problem_instance UUID: 05abb33d-ecea-406f-8832-31a814b26dfd
+2024-12-05 21:06:27,601 - INFO - problem_instance short name: Fe_0
+2024-12-05 21:06:27,601 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-05 21:06:27,601 - INFO - task UUID: 5b8f4746-a08b-4ec5-92e2-ce55cc2fdb75...
+2024-12-05 21:06:27,603 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 21:06:27,603 - INFO - attempting to process the Hamiltonian...
+2024-12-05 21:06:27,603 - INFO - number of supporting files: 2
+2024-12-05 21:06:27,603 - INFO - supporting data file UUID: 133ec573-3d06-4582-b2f5-8afe8be8dbe3.
+2024-12-05 21:06:27,603 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe0_vdz.133ec573-3d06-4582-b2f5-8afe8be8dbe3.gz.
+2024-12-05 21:06:27,603 - INFO - assuming fcidump.Fe0_vdz.133ec573-3d06-4582-b2f5-8afe8be8dbe3.gz is an FCIDUMP file.
+2024-12-05 21:06:27,614 - INFO - number of entries in Hamiltonian_features.csv:  174
+2024-12-05 21:06:27,615 - INFO - instance_data_object_uuid 133ec573-3d06-4582-b2f5-8afe8be8dbe3 is already in the feature database.  Skipping it!
+2024-12-05 21:06:27,615 - INFO - supporting data file UUID: 6644ed13-743e-4f98-8ab9-6c2abf88d032.
+2024-12-05 21:06:27,615 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Fe0_vdz.6644ed13-743e-4f98-8ab9-6c2abf88d032.chk.
+2024-12-05 21:06:27,615 - INFO - assuming Fe0_vdz.6644ed13-743e-4f98-8ab9-6c2abf88d032.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 21:06:27,615 - INFO - task UUID: c63f5f9b-ee73-4887-949b-dd1e74c31874...
+2024-12-05 21:06:27,616 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 21:06:27,616 - INFO - number of orbitals:  88
+2024-12-05 21:06:27,616 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-05 21:06:27,616 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 21:06:27,616 - INFO - moving on ...
+2024-12-05 21:06:27,616 - INFO - parsing ../problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
+2024-12-05 21:06:27,617 - INFO - problem_instance UUID: dc8bdc56-5ebd-4996-6b81-81b1a06d8c76
+2024-12-05 21:06:27,617 - INFO - problem_instance short name: blue_dimer
+2024-12-05 21:06:27,617 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-05 21:06:27,617 - INFO - task UUID: 9da97ef6-4bad-4c82-8576-9b8e539a7ba8...
+2024-12-05 21:06:27,617 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 21:06:27,617 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 21:06:27,617 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 21:06:27,618 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 21:06:27,618 - INFO - attempting to process the Hamiltonian...
+2024-12-05 21:06:27,618 - INFO - number of supporting files: 1
+2024-12-05 21:06:27,619 - INFO - supporting data file UUID: 46967cfc-d867-40e8-bef0-9655c46cef29.
+2024-12-05 21:06:27,619 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz.
+2024-12-05 21:06:27,619 - INFO - assuming fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz is an FCIDUMP file.
+2024-12-05 21:06:27,628 - INFO - number of entries in Hamiltonian_features.csv:  174
+2024-12-05 21:06:27,629 - INFO - instance_data_object_uuid 46967cfc-d867-40e8-bef0-9655c46cef29 is already in the feature database.  Skipping it!
+2024-12-05 21:06:27,629 - INFO - task UUID: f20db1b1-86e3-4ddf-96ff-a6d37f331935...
+2024-12-05 21:06:27,629 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 21:06:27,629 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 21:06:27,629 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 21:06:27,630 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 21:06:27,631 - INFO - attempting to process the Hamiltonian...
+2024-12-05 21:06:27,631 - INFO - number of supporting files: 1
+2024-12-05 21:06:27,631 - INFO - supporting data file UUID: 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.
+2024-12-05 21:06:27,631 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz.
+2024-12-05 21:06:27,631 - INFO - assuming fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz is an FCIDUMP file.
+2024-12-05 21:06:27,641 - INFO - number of entries in Hamiltonian_features.csv:  174
+2024-12-05 21:06:27,641 - INFO - instance_data_object_uuid 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5 is already in the feature database.  Skipping it!
+2024-12-05 21:06:27,641 - INFO - task UUID: 742be33c-0982-4b06-b324-1d86242e28d9...
+2024-12-05 21:06:27,641 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 21:06:27,641 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 21:06:27,641 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 21:06:27,643 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 21:06:27,643 - INFO - attempting to process the Hamiltonian...
+2024-12-05 21:06:27,643 - INFO - number of supporting files: 1
+2024-12-05 21:06:27,643 - INFO - supporting data file UUID: 7db0f859-073f-46af-9325-016a67229a4b.
+2024-12-05 21:06:27,643 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz.
+2024-12-05 21:06:27,643 - INFO - assuming fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz is an FCIDUMP file.
+2024-12-05 21:06:27,654 - INFO - number of entries in Hamiltonian_features.csv:  174
+2024-12-05 21:06:27,654 - INFO - instance_data_object_uuid 7db0f859-073f-46af-9325-016a67229a4b is already in the feature database.  Skipping it!
+2024-12-05 21:06:27,654 - INFO - task UUID: 3b49563d-948a-4ecb-84a0-d3c0c2c0d217...
+2024-12-05 21:06:27,654 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 21:06:27,654 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 21:06:27,654 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 21:06:27,655 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 21:06:27,656 - INFO - attempting to process the Hamiltonian...
+2024-12-05 21:06:27,656 - INFO - number of supporting files: 1
+2024-12-05 21:06:27,656 - INFO - supporting data file UUID: 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.
+2024-12-05 21:06:27,656 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz.
+2024-12-05 21:06:27,656 - INFO - assuming fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz is an FCIDUMP file.
+2024-12-05 21:06:27,667 - INFO - number of entries in Hamiltonian_features.csv:  174
+2024-12-05 21:06:27,667 - INFO - instance_data_object_uuid 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b is already in the feature database.  Skipping it!
+2024-12-05 21:06:27,667 - INFO - task UUID: 950da653-13ce-4cd7-95d8-5045ab03d4bc...
+2024-12-05 21:06:27,667 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 21:06:27,667 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 21:06:27,667 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 21:06:27,668 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 21:06:27,669 - INFO - attempting to process the Hamiltonian...
+2024-12-05 21:06:27,669 - INFO - number of supporting files: 1
+2024-12-05 21:06:27,669 - INFO - supporting data file UUID: a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.
+2024-12-05 21:06:27,669 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz.
+2024-12-05 21:06:27,669 - INFO - assuming fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz is an FCIDUMP file.
+2024-12-05 21:06:27,679 - INFO - number of entries in Hamiltonian_features.csv:  174
+2024-12-05 21:06:27,679 - INFO - instance_data_object_uuid a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae is already in the feature database.  Skipping it!
+2024-12-05 21:06:27,679 - INFO - task UUID: 13821f5c-78a6-485c-9006-a17a234cde9f...
+2024-12-05 21:06:27,679 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 21:06:27,679 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 21:06:27,679 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 21:06:27,680 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 21:06:27,681 - INFO - attempting to process the Hamiltonian...
+2024-12-05 21:06:27,681 - INFO - number of supporting files: 1
+2024-12-05 21:06:27,681 - INFO - supporting data file UUID: d9707874-28d5-48b6-824e-a2e6c8753437.
+2024-12-05 21:06:27,681 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz.
+2024-12-05 21:06:27,681 - INFO - assuming fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz is an FCIDUMP file.
+2024-12-05 21:06:27,691 - INFO - number of entries in Hamiltonian_features.csv:  174
+2024-12-05 21:06:27,691 - INFO - instance_data_object_uuid d9707874-28d5-48b6-824e-a2e6c8753437 is already in the feature database.  Skipping it!
+2024-12-05 21:06:27,691 - INFO - task UUID: 765594e5-44ac-41a2-89a7-f2ac03536379...
+2024-12-05 21:06:27,692 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 21:06:27,692 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 21:06:27,692 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 21:06:27,693 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 21:06:27,693 - INFO - attempting to process the Hamiltonian...
+2024-12-05 21:06:27,693 - INFO - number of supporting files: 1
+2024-12-05 21:06:27,693 - INFO - supporting data file UUID: 727ab190-e399-4bb6-a9b3-20ae57789bac.
+2024-12-05 21:06:27,694 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz.
+2024-12-05 21:06:27,694 - INFO - assuming fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz is an FCIDUMP file.
+2024-12-05 21:06:27,703 - INFO - number of entries in Hamiltonian_features.csv:  174
+2024-12-05 21:06:27,704 - INFO - instance_data_object_uuid 727ab190-e399-4bb6-a9b3-20ae57789bac is already in the feature database.  Skipping it!
+2024-12-05 21:06:27,704 - INFO - task UUID: 858b9683-fc6c-4ebe-8c33-27f0d848f24f...
+2024-12-05 21:06:27,704 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 21:06:27,704 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 21:06:27,704 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 21:06:27,705 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 21:06:27,706 - INFO - attempting to process the Hamiltonian...
+2024-12-05 21:06:27,706 - INFO - number of supporting files: 1
+2024-12-05 21:06:27,706 - INFO - supporting data file UUID: e986eb83-6b9d-439e-85ca-a9b931eef4a2.
+2024-12-05 21:06:27,706 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz.
+2024-12-05 21:06:27,706 - INFO - assuming fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz is an FCIDUMP file.
+2024-12-05 21:06:27,716 - INFO - number of entries in Hamiltonian_features.csv:  174
+2024-12-05 21:06:27,716 - INFO - instance_data_object_uuid e986eb83-6b9d-439e-85ca-a9b931eef4a2 is already in the feature database.  Skipping it!
+2024-12-05 21:06:27,716 - INFO - task UUID: 1a013e9f-7eab-4a1b-b486-1d9e2d99e754...
+2024-12-05 21:06:27,717 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 21:06:27,717 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 21:06:27,717 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 21:06:27,718 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 21:06:27,718 - INFO - attempting to process the Hamiltonian...
+2024-12-05 21:06:27,718 - INFO - number of supporting files: 1
+2024-12-05 21:06:27,718 - INFO - supporting data file UUID: 6bf3207c-664b-4ed3-8e74-82b42e277234.
+2024-12-05 21:06:27,719 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz.
+2024-12-05 21:06:27,719 - INFO - assuming fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz is an FCIDUMP file.
+2024-12-05 21:06:27,729 - INFO - number of entries in Hamiltonian_features.csv:  174
+2024-12-05 21:06:27,729 - INFO - instance_data_object_uuid 6bf3207c-664b-4ed3-8e74-82b42e277234 is already in the feature database.  Skipping it!
+2024-12-05 21:06:27,729 - INFO - task UUID: 001a0d11-165a-49c5-a334-643023029f40...
+2024-12-05 21:06:27,729 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 21:06:27,729 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 21:06:27,729 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 21:06:27,731 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 21:06:27,731 - INFO - attempting to process the Hamiltonian...
+2024-12-05 21:06:27,731 - INFO - number of supporting files: 1
+2024-12-05 21:06:27,731 - INFO - supporting data file UUID: fb3ecfad-6450-423e-aa58-d5cddab6f0f6.
+2024-12-05 21:06:27,731 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz.
+2024-12-05 21:06:27,731 - INFO - assuming fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz is an FCIDUMP file.
+2024-12-05 21:06:27,742 - INFO - number of entries in Hamiltonian_features.csv:  174
+2024-12-05 21:06:27,742 - INFO - instance_data_object_uuid fb3ecfad-6450-423e-aa58-d5cddab6f0f6 is already in the feature database.  Skipping it!
+2024-12-05 21:06:27,742 - INFO - task UUID: 1c9508e3-b9fe-44f1-ae58-c6339ef43f47...
+2024-12-05 21:06:27,742 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 21:06:27,743 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 21:06:27,743 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 21:06:27,744 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 21:06:27,744 - INFO - attempting to process the Hamiltonian...
+2024-12-05 21:06:27,744 - INFO - number of supporting files: 1
+2024-12-05 21:06:27,745 - INFO - supporting data file UUID: dc406285-bac1-4b99-afbf-06728b7d699b.
+2024-12-05 21:06:27,745 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz.
+2024-12-05 21:06:27,745 - INFO - assuming fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz is an FCIDUMP file.
+2024-12-05 21:06:27,755 - INFO - number of entries in Hamiltonian_features.csv:  174
+2024-12-05 21:06:27,756 - INFO - instance_data_object_uuid dc406285-bac1-4b99-afbf-06728b7d699b is already in the feature database.  Skipping it!
+2024-12-05 21:06:27,756 - INFO - task UUID: 6713517a-ab65-4381-aae1-0839dcd6c1a0...
+2024-12-05 21:06:27,756 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 21:06:27,756 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 21:06:27,756 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 21:06:27,757 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 21:06:27,758 - INFO - attempting to process the Hamiltonian...
+2024-12-05 21:06:27,758 - INFO - number of supporting files: 1
+2024-12-05 21:06:27,758 - INFO - supporting data file UUID: af9d6a83-7898-4c13-80eb-a83a533ebf2d.
+2024-12-05 21:06:27,758 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz.
+2024-12-05 21:06:27,758 - INFO - assuming fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz is an FCIDUMP file.
+2024-12-05 21:06:27,768 - INFO - number of entries in Hamiltonian_features.csv:  174
+2024-12-05 21:06:27,769 - INFO - instance_data_object_uuid af9d6a83-7898-4c13-80eb-a83a533ebf2d is already in the feature database.  Skipping it!
+2024-12-05 21:06:27,769 - INFO - parsing ../problem_instances/problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json
+2024-12-05 21:06:27,769 - INFO - problem_instance UUID: a14a1e28-71c5-4e23-bf6e-dd9662a6df58
+2024-12-05 21:06:27,769 - INFO - problem_instance short name: V_0
+2024-12-05 21:06:27,769 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-05 21:06:27,769 - INFO - task UUID: 0f0c8766-4bf5-4c1e-991a-9dafe9bc8f27...
+2024-12-05 21:06:27,771 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 21:06:27,771 - INFO - attempting to process the Hamiltonian...
+2024-12-05 21:06:27,771 - INFO - number of supporting files: 2
+2024-12-05 21:06:27,771 - INFO - supporting data file UUID: 950e31e2-142f-480b-b0d1-174381bdb64a.
+2024-12-05 21:06:27,771 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V0_vdz.950e31e2-142f-480b-b0d1-174381bdb64a.gz.
+2024-12-05 21:06:27,771 - INFO - assuming fcidump.V0_vdz.950e31e2-142f-480b-b0d1-174381bdb64a.gz is an FCIDUMP file.
+2024-12-05 21:06:27,782 - INFO - number of entries in Hamiltonian_features.csv:  174
+2024-12-05 21:06:27,782 - INFO - instance_data_object_uuid 950e31e2-142f-480b-b0d1-174381bdb64a is already in the feature database.  Skipping it!
+2024-12-05 21:06:27,782 - INFO - supporting data file UUID: 5b236de2-1bb4-442b-8519-0af6e44d857d.
+2024-12-05 21:06:27,782 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/V0_vdz.5b236de2-1bb4-442b-8519-0af6e44d857d.chk.
+2024-12-05 21:06:27,782 - INFO - assuming V0_vdz.5b236de2-1bb4-442b-8519-0af6e44d857d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 21:06:27,782 - INFO - task UUID: 338f4b6e-775c-413b-a508-9132659ebbc3...
+2024-12-05 21:06:27,783 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 21:06:27,784 - INFO - number of orbitals:  88
+2024-12-05 21:06:27,784 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-05 21:06:27,784 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 21:06:27,784 - INFO - moving on ...
+2024-12-05 21:06:27,784 - INFO - parsing ../problem_instances/problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json
+2024-12-05 21:06:27,784 - INFO - problem_instance UUID: 127cfea5-8a7d-45a0-9012-949816a0b8d9
+2024-12-05 21:06:27,784 - INFO - problem_instance short name: n_h3_0
+2024-12-05 21:06:27,784 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-05 21:06:27,784 - INFO - task UUID: 77c3a92c-066c-4043-a4a1-5e8324014d0b...
+2024-12-05 21:06:27,785 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 21:06:27,785 - INFO - attempting to process the Hamiltonian...
+2024-12-05 21:06:27,785 - INFO - number of supporting files: 2
+2024-12-05 21:06:27,785 - INFO - supporting data file UUID: 9820e181-088a-4b00-8a14-8cafb952ccdd.
+2024-12-05 21:06:27,785 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz.
+2024-12-05 21:06:27,785 - INFO - assuming fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz is an FCIDUMP file.
+2024-12-05 21:06:27,797 - INFO - number of entries in Hamiltonian_features.csv:  174
+2024-12-05 21:06:27,797 - INFO - instance_data_object_uuid 9820e181-088a-4b00-8a14-8cafb952ccdd is already in the feature database.  Skipping it!
+2024-12-05 21:06:27,797 - INFO - supporting data file UUID: e3cda046-ae0d-47d9-b012-7f1e5f632f71.
+2024-12-05 21:06:27,797 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk.
+2024-12-05 21:06:27,797 - INFO - assuming n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 21:06:27,797 - INFO - task UUID: 1094e868-f84e-403b-9b54-50802b1cdb60...
+2024-12-05 21:06:27,798 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 21:06:27,798 - INFO - attempting to process the Hamiltonian...
+2024-12-05 21:06:27,799 - INFO - number of supporting files: 2
+2024-12-05 21:06:27,799 - INFO - supporting data file UUID: 3b423f54-aa64-4331-a59b-d6c37de1fbb6.
+2024-12-05 21:06:27,799 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n_h3_cc-pVTZ.3b423f54-aa64-4331-a59b-d6c37de1fbb6.gz.
+2024-12-05 21:06:27,799 - INFO - assuming fcidump.n_h3_cc-pVTZ.3b423f54-aa64-4331-a59b-d6c37de1fbb6.gz is an FCIDUMP file.
+2024-12-05 21:06:27,810 - INFO - number of entries in Hamiltonian_features.csv:  174
+2024-12-05 21:06:27,810 - INFO - instance_data_object_uuid 3b423f54-aa64-4331-a59b-d6c37de1fbb6 is already in the feature database.  Skipping it!
+2024-12-05 21:06:27,810 - INFO - supporting data file UUID: 15125674-abf8-4db2-9db6-9d293b677584.
+2024-12-05 21:06:27,810 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n_h3_cc-pVTZ.15125674-abf8-4db2-9db6-9d293b677584.chk.
+2024-12-05 21:06:27,810 - INFO - assuming n_h3_cc-pVTZ.15125674-abf8-4db2-9db6-9d293b677584.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 21:06:27,810 - INFO - parsing ../problem_instances/problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json
+2024-12-05 21:06:27,810 - INFO - problem_instance UUID: 2e61ba35-b6b0-42b5-b3e8-d25bd83145ba
+2024-12-05 21:06:27,810 - INFO - problem_instance short name: p2_0
+2024-12-05 21:06:27,810 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-05 21:06:27,810 - INFO - task UUID: 084acde0-d1c7-4721-aa45-acb4832e0998...
+2024-12-05 21:06:27,811 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 21:06:27,812 - INFO - attempting to process the Hamiltonian...
+2024-12-05 21:06:27,812 - INFO - number of supporting files: 2
+2024-12-05 21:06:27,812 - INFO - supporting data file UUID: 7702bafa-2620-4d12-8ec6-e8c6246d385a.
+2024-12-05 21:06:27,812 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz.
+2024-12-05 21:06:27,812 - INFO - assuming fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz is an FCIDUMP file.
+2024-12-05 21:06:27,822 - INFO - number of entries in Hamiltonian_features.csv:  174
+2024-12-05 21:06:27,822 - INFO - instance_data_object_uuid 7702bafa-2620-4d12-8ec6-e8c6246d385a is already in the feature database.  Skipping it!
+2024-12-05 21:06:27,823 - INFO - supporting data file UUID: f08ade09-d3e1-469c-8d7f-3a6b8734e06e.
+2024-12-05 21:06:27,823 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk.
+2024-12-05 21:06:27,823 - INFO - assuming p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 21:06:27,823 - INFO - task UUID: e61df0de-0a97-4204-9fb9-3995c30d7999...
+2024-12-05 21:06:27,824 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 21:06:27,824 - INFO - number of orbitals:  118
+2024-12-05 21:06:27,824 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-05 21:06:27,824 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 21:06:27,824 - INFO - moving on ...
+2024-12-05 21:06:27,824 - INFO - task UUID: 23a06c81-be81-4f88-98ab-9e7030c909ef...
+2024-12-05 21:06:27,825 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 21:06:27,826 - INFO - attempting to process the Hamiltonian...
+2024-12-05 21:06:27,826 - INFO - number of supporting files: 2
+2024-12-05 21:06:27,826 - INFO - supporting data file UUID: 1ffb78a3-162a-43a4-a64c-d1d8fb0bce24.
+2024-12-05 21:06:27,826 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p2_cc-pVTZ.1ffb78a3-162a-43a4-a64c-d1d8fb0bce24.gz.
+2024-12-05 21:06:27,826 - INFO - assuming fcidump.p2_cc-pVTZ.1ffb78a3-162a-43a4-a64c-d1d8fb0bce24.gz is an FCIDUMP file.
+2024-12-05 21:06:27,837 - INFO - number of entries in Hamiltonian_features.csv:  174
+2024-12-05 21:06:27,837 - INFO - instance_data_object_uuid 1ffb78a3-162a-43a4-a64c-d1d8fb0bce24 is already in the feature database.  Skipping it!
+2024-12-05 21:06:27,837 - INFO - supporting data file UUID: e7286181-b703-42a7-ad54-2d3a3e741d61.
+2024-12-05 21:06:27,837 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p2_cc-pVTZ.e7286181-b703-42a7-ad54-2d3a3e741d61.chk.
+2024-12-05 21:06:27,837 - INFO - assuming p2_cc-pVTZ.e7286181-b703-42a7-ad54-2d3a3e741d61.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 21:06:27,837 - INFO - parsing ../problem_instances/problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
+2024-12-05 21:06:27,837 - INFO - problem_instance UUID: cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8
+2024-12-05 21:06:27,837 - INFO - problem_instance short name: mn_mono
+2024-12-05 21:06:27,838 - INFO - contains 8 associated tasks (Hamiltonians).
+2024-12-05 21:06:27,838 - INFO - task UUID: de3ea361-c2d3-4ab6-add4-ccd43cea6aa8...
+2024-12-05 21:06:27,838 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 21:06:27,838 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 21:06:27,838 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 21:06:27,839 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 21:06:27,839 - INFO - attempting to process the Hamiltonian...
+2024-12-05 21:06:27,840 - INFO - number of supporting files: 1
+2024-12-05 21:06:27,840 - INFO - supporting data file UUID: 68af0b80-3d27-4aba-84f9-bcdd30a9255b.
+2024-12-05 21:06:27,840 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz.
+2024-12-05 21:06:27,840 - INFO - assuming fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz is an FCIDUMP file.
+2024-12-05 21:06:27,850 - INFO - number of entries in Hamiltonian_features.csv:  174
+2024-12-05 21:06:27,851 - INFO - instance_data_object_uuid 68af0b80-3d27-4aba-84f9-bcdd30a9255b is already in the feature database.  Skipping it!
+2024-12-05 21:06:27,851 - INFO - task UUID: 6c39d3a7-c71a-4049-a8c7-3a3a4b61d8da...
+2024-12-05 21:06:27,851 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 21:06:27,851 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 21:06:27,851 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 21:06:27,852 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 21:06:27,853 - INFO - attempting to process the Hamiltonian...
+2024-12-05 21:06:27,853 - INFO - number of supporting files: 1
+2024-12-05 21:06:27,853 - INFO - supporting data file UUID: 28a7820f-63fe-4920-aeec-a7ffe7e55d83.
+2024-12-05 21:06:27,853 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz.
+2024-12-05 21:06:27,853 - INFO - assuming fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz is an FCIDUMP file.
+2024-12-05 21:06:27,864 - INFO - number of entries in Hamiltonian_features.csv:  174
+2024-12-05 21:06:27,864 - INFO - instance_data_object_uuid 28a7820f-63fe-4920-aeec-a7ffe7e55d83 is already in the feature database.  Skipping it!
+2024-12-05 21:06:27,864 - INFO - task UUID: 1ade03f3-06b1-4e95-b271-fea5a6343829...
+2024-12-05 21:06:27,864 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 21:06:27,864 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 21:06:27,864 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 21:06:27,865 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 21:06:27,866 - INFO - attempting to process the Hamiltonian...
+2024-12-05 21:06:27,866 - INFO - number of supporting files: 1
+2024-12-05 21:06:27,866 - INFO - supporting data file UUID: f738fcd6-7ddc-4d70-8ff9-4019e3718b04.
+2024-12-05 21:06:27,866 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz.
+2024-12-05 21:06:27,866 - INFO - assuming fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz is an FCIDUMP file.
+2024-12-05 21:06:27,877 - INFO - number of entries in Hamiltonian_features.csv:  174
+2024-12-05 21:06:27,877 - INFO - instance_data_object_uuid f738fcd6-7ddc-4d70-8ff9-4019e3718b04 is already in the feature database.  Skipping it!
+2024-12-05 21:06:27,877 - INFO - task UUID: ff0da1e2-2c76-4589-aefa-c13bb1a1ef8f...
+2024-12-05 21:06:27,877 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 21:06:27,878 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 21:06:27,878 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 21:06:27,879 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 21:06:27,879 - INFO - attempting to process the Hamiltonian...
+2024-12-05 21:06:27,879 - INFO - number of supporting files: 1
+2024-12-05 21:06:27,879 - INFO - supporting data file UUID: 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.
+2024-12-05 21:06:27,880 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz.
+2024-12-05 21:06:27,880 - INFO - assuming fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz is an FCIDUMP file.
+2024-12-05 21:06:27,890 - INFO - number of entries in Hamiltonian_features.csv:  174
+2024-12-05 21:06:27,890 - INFO - instance_data_object_uuid 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b is already in the feature database.  Skipping it!
+2024-12-05 21:06:27,890 - INFO - task UUID: a9c90f98-6557-44d2-9ca0-0c9122f4080c...
+2024-12-05 21:06:27,890 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 21:06:27,891 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 21:06:27,891 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 21:06:27,892 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 21:06:27,892 - INFO - attempting to process the Hamiltonian...
+2024-12-05 21:06:27,892 - INFO - number of supporting files: 1
+2024-12-05 21:06:27,892 - INFO - supporting data file UUID: 027490ba-34f9-4340-89ab-27fd110d2821.
+2024-12-05 21:06:27,893 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz.
+2024-12-05 21:06:27,893 - INFO - assuming fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz is an FCIDUMP file.
+2024-12-05 21:06:27,904 - INFO - number of entries in Hamiltonian_features.csv:  174
+2024-12-05 21:06:27,904 - INFO - instance_data_object_uuid 027490ba-34f9-4340-89ab-27fd110d2821 is already in the feature database.  Skipping it!
+2024-12-05 21:06:27,904 - INFO - task UUID: a16168e2-98cd-430d-a180-84f64b4d5e75...
+2024-12-05 21:06:27,904 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 21:06:27,904 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 21:06:27,904 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 21:06:27,906 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 21:06:27,906 - INFO - attempting to process the Hamiltonian...
+2024-12-05 21:06:27,906 - INFO - number of supporting files: 1
+2024-12-05 21:06:27,906 - INFO - supporting data file UUID: bae2da57-6a69-483e-95bc-b77f72ebfba8.
+2024-12-05 21:06:27,906 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz.
+2024-12-05 21:06:27,907 - INFO - assuming fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz is an FCIDUMP file.
+2024-12-05 21:06:27,917 - INFO - number of entries in Hamiltonian_features.csv:  174
+2024-12-05 21:06:27,918 - INFO - instance_data_object_uuid bae2da57-6a69-483e-95bc-b77f72ebfba8 is already in the feature database.  Skipping it!
+2024-12-05 21:06:27,918 - INFO - task UUID: 590c2f0b-964b-4d09-96ad-101a9be59cab...
+2024-12-05 21:06:27,918 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 21:06:27,918 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 21:06:27,918 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 21:06:27,919 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 21:06:27,920 - INFO - attempting to process the Hamiltonian...
+2024-12-05 21:06:27,920 - INFO - number of supporting files: 1
+2024-12-05 21:06:27,920 - INFO - supporting data file UUID: 72343006-774e-4192-b481-fa840ed25573.
+2024-12-05 21:06:27,920 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz.
+2024-12-05 21:06:27,920 - INFO - assuming fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz is an FCIDUMP file.
+2024-12-05 21:06:27,930 - INFO - number of entries in Hamiltonian_features.csv:  174
+2024-12-05 21:06:27,931 - INFO - instance_data_object_uuid 72343006-774e-4192-b481-fa840ed25573 is already in the feature database.  Skipping it!
+2024-12-05 21:06:27,931 - INFO - task UUID: 6e617348-d0b3-4b6d-9923-ea54ba5cf751...
+2024-12-05 21:06:27,931 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 21:06:27,931 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 21:06:27,931 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 21:06:27,932 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 21:06:27,933 - INFO - attempting to process the Hamiltonian...
+2024-12-05 21:06:27,933 - INFO - number of supporting files: 1
+2024-12-05 21:06:27,933 - INFO - supporting data file UUID: ea55abec-8253-445d-85fa-914948b5e5a5.
+2024-12-05 21:06:27,933 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz.
+2024-12-05 21:06:27,933 - INFO - assuming fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz is an FCIDUMP file.
+2024-12-05 21:06:27,944 - INFO - number of entries in Hamiltonian_features.csv:  174
+2024-12-05 21:06:27,944 - INFO - instance_data_object_uuid ea55abec-8253-445d-85fa-914948b5e5a5 is already in the feature database.  Skipping it!
+2024-12-05 21:06:27,944 - INFO - parsing ../problem_instances/problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json
+2024-12-05 21:06:27,945 - INFO - problem_instance UUID: 3301a356-21a9-472b-8021-f02f4d2c9eec
+2024-12-05 21:06:27,945 - INFO - problem_instance short name: li2_0
+2024-12-05 21:06:27,945 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-05 21:06:27,945 - INFO - task UUID: e7d3b8bd-ff6c-44f6-8a9e-b9b75396cee0...
+2024-12-05 21:06:27,946 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 21:06:27,946 - INFO - attempting to process the Hamiltonian...
+2024-12-05 21:06:27,946 - INFO - number of supporting files: 2
+2024-12-05 21:06:27,946 - INFO - supporting data file UUID: 243670ee-2d2e-4d90-abc1-16938a04a80b.
+2024-12-05 21:06:27,946 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz.
+2024-12-05 21:06:27,946 - INFO - assuming fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz is an FCIDUMP file.
+2024-12-05 21:06:27,957 - INFO - number of entries in Hamiltonian_features.csv:  174
+2024-12-05 21:06:27,958 - INFO - instance_data_object_uuid 243670ee-2d2e-4d90-abc1-16938a04a80b is already in the feature database.  Skipping it!
+2024-12-05 21:06:27,958 - INFO - supporting data file UUID: 948cb44e-e229-4be7-ba48-8ee73e042a6a.
+2024-12-05 21:06:27,958 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk.
+2024-12-05 21:06:27,958 - INFO - assuming li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 21:06:27,958 - INFO - task UUID: aaa24a30-ade6-44a6-b6aa-51bf54c31eef...
+2024-12-05 21:06:27,959 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 21:06:27,959 - INFO - number of orbitals:  110
+2024-12-05 21:06:27,959 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-05 21:06:27,959 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 21:06:27,959 - INFO - moving on ...
+2024-12-05 21:06:27,959 - INFO - task UUID: 410cd417-988a-4f7f-99ad-93dda7eacdcb...
+2024-12-05 21:06:27,961 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 21:06:27,961 - INFO - attempting to process the Hamiltonian...
+2024-12-05 21:06:27,961 - INFO - number of supporting files: 2
+2024-12-05 21:06:27,961 - INFO - supporting data file UUID: 26d2547c-96a4-400d-9528-9987ae6699b2.
+2024-12-05 21:06:27,961 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVTZ.26d2547c-96a4-400d-9528-9987ae6699b2.gz.
+2024-12-05 21:06:27,961 - INFO - assuming fcidump.li2_cc-pVTZ.26d2547c-96a4-400d-9528-9987ae6699b2.gz is an FCIDUMP file.
+2024-12-05 21:06:27,972 - INFO - number of entries in Hamiltonian_features.csv:  174
+2024-12-05 21:06:27,972 - INFO - instance_data_object_uuid 26d2547c-96a4-400d-9528-9987ae6699b2 is already in the feature database.  Skipping it!
+2024-12-05 21:06:27,972 - INFO - supporting data file UUID: e51ca409-0d43-4958-b89d-b0a3906c91d5.
+2024-12-05 21:06:27,972 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVTZ.e51ca409-0d43-4958-b89d-b0a3906c91d5.chk.
+2024-12-05 21:06:27,973 - INFO - assuming li2_cc-pVTZ.e51ca409-0d43-4958-b89d-b0a3906c91d5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 21:06:27,973 - INFO - parsing ../problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json
+2024-12-05 21:06:27,973 - INFO - problem_instance UUID: 379781b8-5732-492e-9fca-6fad3fc3692a
+2024-12-05 21:06:27,973 - INFO - problem_instance short name: c_h3_cl_0
+2024-12-05 21:06:27,973 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-05 21:06:27,973 - INFO - task UUID: 0667179a-19eb-44b9-a544-dae8793fdc3f...
+2024-12-05 21:06:27,974 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 21:06:27,974 - INFO - attempting to process the Hamiltonian...
+2024-12-05 21:06:27,974 - INFO - number of supporting files: 2
+2024-12-05 21:06:27,974 - INFO - supporting data file UUID: 80298b55-8915-462f-8f20-e4332c94ed41.
+2024-12-05 21:06:27,974 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h3_cl_cc-pVDZ.80298b55-8915-462f-8f20-e4332c94ed41.gz.
+2024-12-05 21:06:27,974 - INFO - assuming fcidump.c_h3_cl_cc-pVDZ.80298b55-8915-462f-8f20-e4332c94ed41.gz is an FCIDUMP file.
+2024-12-05 21:06:27,986 - INFO - number of entries in Hamiltonian_features.csv:  174
+2024-12-05 21:06:27,986 - INFO - instance_data_object_uuid 80298b55-8915-462f-8f20-e4332c94ed41 is already in the feature database.  Skipping it!
+2024-12-05 21:06:27,986 - INFO - supporting data file UUID: a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.
+2024-12-05 21:06:27,986 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h3_cl_cc-pVDZ.a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.chk.
+2024-12-05 21:06:27,986 - INFO - assuming c_h3_cl_cc-pVDZ.a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 21:06:27,986 - INFO - task UUID: ae315bef-f3c6-4c84-93c5-0d8ab510ece3...
+2024-12-05 21:06:27,987 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 21:06:27,988 - INFO - number of orbitals:  106
+2024-12-05 21:06:27,988 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-05 21:06:27,988 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 21:06:27,988 - INFO - moving on ...
+2024-12-05 21:06:27,988 - INFO - parsing ../problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-05 21:06:27,988 - INFO - problem_instance UUID: 7437abf0-1394-47ce-9218-d181f1732112
+2024-12-05 21:06:27,988 - INFO - problem_instance short name: ScO_0
+2024-12-05 21:06:27,988 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-05 21:06:27,988 - INFO - task UUID: 9fa4fc3a-b0b9-4eaa-99ee-0469ae5a511d...
+2024-12-05 21:06:27,989 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 21:06:27,989 - INFO - attempting to process the Hamiltonian...
+2024-12-05 21:06:27,989 - INFO - number of supporting files: 2
+2024-12-05 21:06:27,989 - INFO - supporting data file UUID: 987498ce-5b91-4df6-924c-82d4841c17c2.
+2024-12-05 21:06:27,989 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.ScO_vdz.987498ce-5b91-4df6-924c-82d4841c17c2.gz.
+2024-12-05 21:06:27,989 - INFO - assuming fcidump.ScO_vdz.987498ce-5b91-4df6-924c-82d4841c17c2.gz is an FCIDUMP file.
+2024-12-05 21:06:28,000 - INFO - number of entries in Hamiltonian_features.csv:  174
+2024-12-05 21:06:28,000 - INFO - did NOT find instance_data_object_uuid 987498ce-5b91-4df6-924c-82d4841c17c2 in database.
+2024-12-05 21:06:28,001 - INFO - Processing instance_data_object_uuid 987498ce-5b91-4df6-924c-82d4841c17c2 ...
+2024-12-05 21:06:28,001 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.ScO_vdz.987498ce-5b91-4df6-924c-82d4841c17c2.gz...
+2024-12-05 21:06:28,005 - INFO - Connected (version 2.0, client 0)
+2024-12-05 21:06:28,832 - INFO - Authentication (publickey) successful!
+2024-12-05 21:06:28,852 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-05 21:06:34,966 - INFO - [chan 0] sftp session closed.
+2024-12-05 21:06:34,966 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-05 21:06:34,966 - INFO - decompressing file fcidump.ScO_vdz.987498ce-5b91-4df6-924c-82d4841c17c2.gz...
+2024-12-05 21:06:35,931 - INFO - this script has been running for 35.00 hours.
+2024-12-05 21:06:35,931 - INFO - ===============================================
+2024-12-05 21:06:35,931 - INFO - calculating Hamiltonian features...
+2024-12-05 21:06:35,931 - INFO - reading data from fcidump.ScO_vdz.987498ce-5b91-4df6-924c-82d4841c17c2
+2024-12-05 21:06:44,136 - INFO - finished reading FCIDUMP data.
+2024-12-05 21:06:44,136 - INFO - data['NORB']: 76
+2024-12-05 21:06:44,136 - INFO - len(data['H1']): 76
+2024-12-05 21:06:44,136 - INFO - ao2mo.restore...
+2024-12-05 21:06:44,187 - INFO - done.
+2024-12-05 21:06:44,187 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-05 21:06:44,187 - INFO - done.
+2024-12-05 21:06:44,187 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-05 22:07:10,202 - INFO - done.
+2024-12-05 22:07:10,202 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-05 22:13:04,576 - INFO - done.
+2024-12-05 22:13:04,576 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-05 22:13:42,395 - INFO - done.
+2024-12-05 22:13:42,395 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-05 22:13:49,581 - INFO - done.
+2024-12-05 22:13:49,581 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-05 22:13:49,582 - INFO - done.
+2024-12-05 22:13:49,582 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-05 22:13:49,582 - INFO - done.
+2024-12-05 22:13:52,903 - INFO - Hamiltonian features calculation run time (seconds): 4036.971895
+2024-12-05 22:13:52,903 - INFO - wrote df_eigs to file: df_eigs.987498ce-5b91-4df6-924c-82d4841c17c2.bin
+2024-12-05 22:13:52,903 - INFO - deleting file fcidump.ScO_vdz.987498ce-5b91-4df6-924c-82d4841c17c2.
+2024-12-05 22:13:52,926 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-05 22:13:52,933 - INFO - this script has been running for 36.12 hours.
+2024-12-05 22:13:52,933 - INFO - supporting data file UUID: 249d53eb-a925-4b2b-92eb-5a7b05c39069.
+2024-12-05 22:13:52,934 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/ScO_vdz.249d53eb-a925-4b2b-92eb-5a7b05c39069.chk.
+2024-12-05 22:13:52,934 - INFO - assuming ScO_vdz.249d53eb-a925-4b2b-92eb-5a7b05c39069.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 22:13:52,934 - INFO - parsing ../problem_instances/problem_instance.ru_macho.b78a10f2-ce8a-43c0-69ec-4cf666d8e85c.json
+2024-12-05 22:13:52,934 - INFO - problem_instance UUID: b78a10f2-ce8a-43c0-69ec-4cf666d8e85c
+2024-12-05 22:13:52,934 - INFO - problem_instance short name: ru_macho
+2024-12-05 22:13:52,934 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-05 22:13:52,934 - INFO - task UUID: 4357d5bb-ed2b-466a-947b-e868afb81d3d...
+2024-12-05 22:13:52,934 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 22:13:52,934 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 22:13:52,934 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 22:13:52,935 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 22:13:52,936 - INFO - attempting to process the Hamiltonian...
+2024-12-05 22:13:52,936 - INFO - number of supporting files: 1
+2024-12-05 22:13:52,936 - INFO - supporting data file UUID: 1dc29784-ab7f-45a1-9821-31fea4363d74.
+2024-12-05 22:13:52,936 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz.
+2024-12-05 22:13:52,936 - INFO - assuming fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz is an FCIDUMP file.
+2024-12-05 22:13:52,947 - INFO - number of entries in Hamiltonian_features.csv:  175
+2024-12-05 22:13:52,947 - INFO - instance_data_object_uuid 1dc29784-ab7f-45a1-9821-31fea4363d74 is already in the feature database.  Skipping it!
+2024-12-05 22:13:52,947 - INFO - task UUID: b164af91-a758-445c-8e78-610ffd2ad795...
+2024-12-05 22:13:52,947 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 22:13:52,948 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 22:13:52,948 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 22:13:52,949 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 22:13:52,950 - INFO - attempting to process the Hamiltonian...
+2024-12-05 22:13:52,950 - INFO - number of supporting files: 1
+2024-12-05 22:13:52,950 - INFO - supporting data file UUID: 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.
+2024-12-05 22:13:52,950 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz.
+2024-12-05 22:13:52,950 - INFO - assuming fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz is an FCIDUMP file.
+2024-12-05 22:13:52,960 - INFO - number of entries in Hamiltonian_features.csv:  175
+2024-12-05 22:13:52,961 - INFO - instance_data_object_uuid 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2 is already in the feature database.  Skipping it!
+2024-12-05 22:13:52,961 - INFO - task UUID: 28bd4997-c04c-4914-9984-0101713041fe...
+2024-12-05 22:13:52,961 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 22:13:52,961 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 22:13:52,961 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 22:13:52,962 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 22:13:52,963 - INFO - attempting to process the Hamiltonian...
+2024-12-05 22:13:52,963 - INFO - number of supporting files: 1
+2024-12-05 22:13:52,963 - INFO - supporting data file UUID: 587f69a8-4295-4d6d-811e-0eacfbc5f6dd.
+2024-12-05 22:13:52,963 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz.
+2024-12-05 22:13:52,963 - INFO - assuming fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz is an FCIDUMP file.
+2024-12-05 22:13:52,973 - INFO - number of entries in Hamiltonian_features.csv:  175
+2024-12-05 22:13:52,974 - INFO - instance_data_object_uuid 587f69a8-4295-4d6d-811e-0eacfbc5f6dd is already in the feature database.  Skipping it!
+2024-12-05 22:13:52,974 - INFO - task UUID: dcf2b441-b297-4a89-ae18-5778ec2d674d...
+2024-12-05 22:13:52,974 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 22:13:52,974 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 22:13:52,974 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 22:13:52,976 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 22:13:52,976 - INFO - attempting to process the Hamiltonian...
+2024-12-05 22:13:52,977 - INFO - number of supporting files: 1
+2024-12-05 22:13:52,977 - INFO - supporting data file UUID: 46aea10c-d57f-4133-9837-3c57d474d9a2.
+2024-12-05 22:13:52,977 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz.
+2024-12-05 22:13:52,977 - INFO - assuming fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz is an FCIDUMP file.
+2024-12-05 22:13:52,987 - INFO - number of entries in Hamiltonian_features.csv:  175
+2024-12-05 22:13:52,988 - INFO - instance_data_object_uuid 46aea10c-d57f-4133-9837-3c57d474d9a2 is already in the feature database.  Skipping it!
+2024-12-05 22:13:52,988 - INFO - task UUID: 6346b7fe-a4a5-4b10-a79b-706d4339923e...
+2024-12-05 22:13:52,988 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 22:13:52,988 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 22:13:52,988 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 22:13:52,989 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 22:13:52,990 - INFO - attempting to process the Hamiltonian...
+2024-12-05 22:13:52,990 - INFO - number of supporting files: 1
+2024-12-05 22:13:52,990 - INFO - supporting data file UUID: 496aaf89-2cdf-43cf-8b25-246e915cc8b5.
+2024-12-05 22:13:52,990 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz.
+2024-12-05 22:13:52,990 - INFO - assuming fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz is an FCIDUMP file.
+2024-12-05 22:13:53,001 - INFO - number of entries in Hamiltonian_features.csv:  175
+2024-12-05 22:13:53,001 - INFO - instance_data_object_uuid 496aaf89-2cdf-43cf-8b25-246e915cc8b5 is already in the feature database.  Skipping it!
+2024-12-05 22:13:53,001 - INFO - task UUID: 68db6781-dd54-43c4-b667-7b754c4d5cdb...
+2024-12-05 22:13:53,001 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 22:13:53,001 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 22:13:53,001 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 22:13:53,003 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 22:13:53,003 - INFO - attempting to process the Hamiltonian...
+2024-12-05 22:13:53,003 - INFO - number of supporting files: 1
+2024-12-05 22:13:53,003 - INFO - supporting data file UUID: 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.
+2024-12-05 22:13:53,003 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz.
+2024-12-05 22:13:53,004 - INFO - assuming fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz is an FCIDUMP file.
+2024-12-05 22:13:53,015 - INFO - number of entries in Hamiltonian_features.csv:  175
+2024-12-05 22:13:53,015 - INFO - instance_data_object_uuid 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7 is already in the feature database.  Skipping it!
+2024-12-05 22:13:53,015 - INFO - task UUID: d3ecd428-ee03-4d8b-aa14-af4d935781ed...
+2024-12-05 22:13:53,016 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 22:13:53,016 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 22:13:53,016 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 22:13:53,017 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 22:13:53,018 - INFO - attempting to process the Hamiltonian...
+2024-12-05 22:13:53,018 - INFO - number of supporting files: 1
+2024-12-05 22:13:53,018 - INFO - supporting data file UUID: e5e63f77-dbaa-431c-a53f-93c0f4c0758d.
+2024-12-05 22:13:53,018 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.4_ts_ru_macho_co2_noncan_0.2_new.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.gz.
+2024-12-05 22:13:53,018 - INFO - assuming fcidump.4_ts_ru_macho_co2_noncan_0.2_new.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.gz is an FCIDUMP file.
+2024-12-05 22:13:53,029 - INFO - number of entries in Hamiltonian_features.csv:  175
+2024-12-05 22:13:53,029 - INFO - instance_data_object_uuid e5e63f77-dbaa-431c-a53f-93c0f4c0758d is already in the feature database.  Skipping it!
+2024-12-05 22:13:53,029 - INFO - task UUID: 89253c8f-0f01-4046-a138-1bada22f0a6a...
+2024-12-05 22:13:53,029 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 22:13:53,029 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 22:13:53,029 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 22:13:53,030 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 22:13:53,031 - INFO - attempting to process the Hamiltonian...
+2024-12-05 22:13:53,031 - INFO - number of supporting files: 1
+2024-12-05 22:13:53,031 - INFO - supporting data file UUID: d7bea809-6e34-49f8-8daf-8d728dd18268.
+2024-12-05 22:13:53,031 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz.
+2024-12-05 22:13:53,032 - INFO - assuming fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz is an FCIDUMP file.
+2024-12-05 22:13:53,042 - INFO - number of entries in Hamiltonian_features.csv:  175
+2024-12-05 22:13:53,043 - INFO - instance_data_object_uuid d7bea809-6e34-49f8-8daf-8d728dd18268 is already in the feature database.  Skipping it!
+2024-12-05 22:13:53,043 - INFO - task UUID: 842d2152-2f91-4dce-b088-7ed26afb2381...
+2024-12-05 22:13:53,043 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 22:13:53,043 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 22:13:53,043 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 22:13:53,044 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 22:13:53,045 - INFO - attempting to process the Hamiltonian...
+2024-12-05 22:13:53,045 - INFO - number of supporting files: 1
+2024-12-05 22:13:53,045 - INFO - supporting data file UUID: 73ae455f-a729-4fac-a626-5654b03c1ef5.
+2024-12-05 22:13:53,045 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.6_ts_ru_macho_melact_noncan_0.2_new.73ae455f-a729-4fac-a626-5654b03c1ef5.gz.
+2024-12-05 22:13:53,045 - INFO - assuming fcidump.6_ts_ru_macho_melact_noncan_0.2_new.73ae455f-a729-4fac-a626-5654b03c1ef5.gz is an FCIDUMP file.
+2024-12-05 22:13:53,055 - INFO - number of entries in Hamiltonian_features.csv:  175
+2024-12-05 22:13:53,055 - INFO - instance_data_object_uuid 73ae455f-a729-4fac-a626-5654b03c1ef5 is already in the feature database.  Skipping it!
+2024-12-05 22:13:53,056 - INFO - parsing ../problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-05 22:13:53,056 - INFO - problem_instance UUID: 0e393c20-3915-42b9-a8aa-29bf53548269
+2024-12-05 22:13:53,056 - INFO - problem_instance short name: cl2_0
+2024-12-05 22:13:53,056 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-05 22:13:53,056 - INFO - task UUID: c01649e2-8c5c-4827-a037-1ede2159e558...
+2024-12-05 22:13:53,057 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 22:13:53,057 - INFO - attempting to process the Hamiltonian...
+2024-12-05 22:13:53,057 - INFO - number of supporting files: 2
+2024-12-05 22:13:53,057 - INFO - supporting data file UUID: 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.
+2024-12-05 22:13:53,057 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz.
+2024-12-05 22:13:53,057 - INFO - assuming fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz is an FCIDUMP file.
+2024-12-05 22:13:53,067 - INFO - number of entries in Hamiltonian_features.csv:  175
+2024-12-05 22:13:53,068 - INFO - instance_data_object_uuid 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52 is already in the feature database.  Skipping it!
+2024-12-05 22:13:53,068 - INFO - supporting data file UUID: 5277b7f4-854c-45a4-a98e-95db9b40c071.
+2024-12-05 22:13:53,068 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk.
+2024-12-05 22:13:53,068 - INFO - assuming cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 22:13:53,068 - INFO - task UUID: 214bb702-d7bc-4141-8cf3-f6979ba0f67a...
+2024-12-05 22:13:53,069 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 22:13:53,069 - INFO - number of orbitals:  118
+2024-12-05 22:13:53,069 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-05 22:13:53,069 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-05 22:13:53,069 - INFO - moving on ...
+2024-12-05 22:13:53,070 - INFO - task UUID: 35e4c771-0f4f-4413-b42f-132f1e606cb0...
+2024-12-05 22:13:53,071 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 22:13:53,071 - INFO - attempting to process the Hamiltonian...
+2024-12-05 22:13:53,071 - INFO - number of supporting files: 2
+2024-12-05 22:13:53,071 - INFO - supporting data file UUID: 781d0704-7a95-4183-9c50-cbdbd976884a.
+2024-12-05 22:13:53,071 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVTZ.781d0704-7a95-4183-9c50-cbdbd976884a.gz.
+2024-12-05 22:13:53,071 - INFO - assuming fcidump.cl2_cc-pVTZ.781d0704-7a95-4183-9c50-cbdbd976884a.gz is an FCIDUMP file.
+2024-12-05 22:13:53,081 - INFO - number of entries in Hamiltonian_features.csv:  175
+2024-12-05 22:13:53,081 - INFO - instance_data_object_uuid 781d0704-7a95-4183-9c50-cbdbd976884a is already in the feature database.  Skipping it!
+2024-12-05 22:13:53,081 - INFO - supporting data file UUID: 27d1c1c2-cd2f-4637-bb4c-b1535dff60a5.
+2024-12-05 22:13:53,081 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/cl2_cc-pVTZ.27d1c1c2-cd2f-4637-bb4c-b1535dff60a5.chk.
+2024-12-05 22:13:53,081 - INFO - assuming cl2_cc-pVTZ.27d1c1c2-cd2f-4637-bb4c-b1535dff60a5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 22:13:53,081 - INFO - parsing ../problem_instances/problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json
+2024-12-05 22:13:53,082 - INFO - problem_instance UUID: f90280cc-c860-4ff1-a9ec-4841cec989f7
+2024-12-05 22:13:53,082 - INFO - problem_instance short name: c_s_0
+2024-12-05 22:13:53,082 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-05 22:13:53,082 - INFO - task UUID: 886855d3-f1a7-4004-a736-417360e81d0a...
+2024-12-05 22:13:53,083 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 22:13:53,083 - INFO - attempting to process the Hamiltonian...
+2024-12-05 22:13:53,083 - INFO - number of supporting files: 2
+2024-12-05 22:13:53,083 - INFO - supporting data file UUID: 1c5f7390-3d26-4730-addd-b0fbd7591169.
+2024-12-05 22:13:53,083 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz.
+2024-12-05 22:13:53,083 - INFO - assuming fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz is an FCIDUMP file.
+2024-12-05 22:13:53,093 - INFO - number of entries in Hamiltonian_features.csv:  175
+2024-12-05 22:13:53,093 - INFO - instance_data_object_uuid 1c5f7390-3d26-4730-addd-b0fbd7591169 is already in the feature database.  Skipping it!
+2024-12-05 22:13:53,094 - INFO - supporting data file UUID: 402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.
+2024-12-05 22:13:53,094 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk.
+2024-12-05 22:13:53,094 - INFO - assuming c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 22:13:53,094 - INFO - task UUID: 57830810-1133-4c19-9a19-30183dd86a9f...
+2024-12-05 22:13:53,095 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 22:13:53,095 - INFO - attempting to process the Hamiltonian...
+2024-12-05 22:13:53,095 - INFO - number of supporting files: 2
+2024-12-05 22:13:53,095 - INFO - supporting data file UUID: f895f408-4aa7-47e2-a903-c26b963b399e.
+2024-12-05 22:13:53,095 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVTZ.f895f408-4aa7-47e2-a903-c26b963b399e.gz.
+2024-12-05 22:13:53,095 - INFO - assuming fcidump.c_s_cc-pVTZ.f895f408-4aa7-47e2-a903-c26b963b399e.gz is an FCIDUMP file.
+2024-12-05 22:13:53,105 - INFO - number of entries in Hamiltonian_features.csv:  175
+2024-12-05 22:13:53,106 - INFO - instance_data_object_uuid f895f408-4aa7-47e2-a903-c26b963b399e is already in the feature database.  Skipping it!
+2024-12-05 22:13:53,106 - INFO - supporting data file UUID: 3e7f8c2d-ae2e-446c-99ff-3366d03c24d5.
+2024-12-05 22:13:53,106 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_s_cc-pVTZ.3e7f8c2d-ae2e-446c-99ff-3366d03c24d5.chk.
+2024-12-05 22:13:53,106 - INFO - assuming c_s_cc-pVTZ.3e7f8c2d-ae2e-446c-99ff-3366d03c24d5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-05 22:13:53,106 - INFO - parsing ../problem_instances/problem_instance.cr_dimer.8ed1a800-a4c6-4bff-a6de-cb220554c42f.json
+2024-12-05 22:13:53,106 - INFO - problem_instance UUID: 8ed1a800-a4c6-4bff-a6de-cb220554c42f
+2024-12-05 22:13:53,106 - INFO - problem_instance short name: cr_dimer
+2024-12-05 22:13:53,106 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-05 22:13:53,106 - INFO - task UUID: 9030e9c9-0323-413c-a98e-aba16b180ba7...
+2024-12-05 22:13:53,106 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 22:13:53,107 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 22:13:53,107 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 22:13:53,108 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 22:13:53,108 - INFO - attempting to process the Hamiltonian...
+2024-12-05 22:13:53,108 - INFO - number of supporting files: 1
+2024-12-05 22:13:53,109 - INFO - supporting data file UUID: 3092dd74-660d-4c7a-9d43-16d1436e084b.
+2024-12-05 22:13:53,109 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz.
+2024-12-05 22:13:53,109 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz is an FCIDUMP file.
+2024-12-05 22:13:53,119 - INFO - number of entries in Hamiltonian_features.csv:  175
+2024-12-05 22:13:53,119 - INFO - instance_data_object_uuid 3092dd74-660d-4c7a-9d43-16d1436e084b is already in the feature database.  Skipping it!
+2024-12-05 22:13:53,119 - INFO - task UUID: c7c653b0-4440-4a36-a66b-8b81a9a351c7...
+2024-12-05 22:13:53,119 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 22:13:53,119 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 22:13:53,119 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 22:13:53,121 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 22:13:53,121 - INFO - attempting to process the Hamiltonian...
+2024-12-05 22:13:53,121 - INFO - number of supporting files: 1
+2024-12-05 22:13:53,121 - INFO - supporting data file UUID: 96843098-e69d-4d1f-8a88-5b24826f7390.
+2024-12-05 22:13:53,121 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz.
+2024-12-05 22:13:53,121 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz is an FCIDUMP file.
+2024-12-05 22:13:53,132 - INFO - number of entries in Hamiltonian_features.csv:  175
+2024-12-05 22:13:53,132 - INFO - instance_data_object_uuid 96843098-e69d-4d1f-8a88-5b24826f7390 is already in the feature database.  Skipping it!
+2024-12-05 22:13:53,132 - INFO - task UUID: 82f35801-6276-4090-a9aa-b821d94708d4...
+2024-12-05 22:13:53,132 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 22:13:53,132 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 22:13:53,132 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 22:13:53,134 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 22:13:53,134 - INFO - attempting to process the Hamiltonian...
+2024-12-05 22:13:53,134 - INFO - number of supporting files: 1
+2024-12-05 22:13:53,134 - INFO - supporting data file UUID: 673dfe91-d90e-4ecd-8560-d6d74de11070.
+2024-12-05 22:13:53,134 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_cc-pvdz-dk_ne_12.673dfe91-d90e-4ecd-8560-d6d74de11070.gz.
+2024-12-05 22:13:53,134 - INFO - assuming FCIDUMP_d_1.68_b_cc-pvdz-dk_ne_12.673dfe91-d90e-4ecd-8560-d6d74de11070.gz is an FCIDUMP file.
+2024-12-05 22:13:53,145 - INFO - number of entries in Hamiltonian_features.csv:  175
+2024-12-05 22:13:53,145 - INFO - instance_data_object_uuid 673dfe91-d90e-4ecd-8560-d6d74de11070 is already in the feature database.  Skipping it!
+2024-12-05 22:13:53,145 - INFO - task UUID: 362386c9-f0c2-483e-a64d-52208ab9bbc1...
+2024-12-05 22:13:53,145 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-05 22:13:53,145 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-05 22:13:53,145 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-05 22:13:53,147 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-05 22:13:53,147 - INFO - attempting to process the Hamiltonian...
+2024-12-05 22:13:53,147 - INFO - number of supporting files: 1
+2024-12-05 22:13:53,147 - INFO - supporting data file UUID: 4412b7d6-86db-4616-9dd2-2c32ee02560f.
+2024-12-05 22:13:53,147 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_cc-pvdz-dk_ne_28.4412b7d6-86db-4616-9dd2-2c32ee02560f.gz.
+2024-12-05 22:13:53,147 - INFO - assuming FCIDUMP_d_1.68_b_cc-pvdz-dk_ne_28.4412b7d6-86db-4616-9dd2-2c32ee02560f.gz is an FCIDUMP file.
+2024-12-05 22:13:53,158 - INFO - number of entries in Hamiltonian_features.csv:  175
+2024-12-05 22:13:53,158 - INFO - did NOT find instance_data_object_uuid 4412b7d6-86db-4616-9dd2-2c32ee02560f in database.
+2024-12-05 22:13:53,158 - INFO - Processing instance_data_object_uuid 4412b7d6-86db-4616-9dd2-2c32ee02560f ...
+2024-12-05 22:13:53,158 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_cc-pvdz-dk_ne_28.4412b7d6-86db-4616-9dd2-2c32ee02560f.gz...
+2024-12-05 22:13:53,165 - INFO - Connected (version 2.0, client 0)
+2024-12-05 22:13:53,693 - INFO - Authentication (publickey) successful!
+2024-12-05 22:13:53,714 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-05 22:14:02,337 - INFO - [chan 0] sftp session closed.
+2024-12-05 22:14:02,337 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-05 22:14:02,337 - INFO - decompressing file FCIDUMP_d_1.68_b_cc-pvdz-dk_ne_28.4412b7d6-86db-4616-9dd2-2c32ee02560f.gz...
+2024-12-05 22:14:03,530 - INFO - this script has been running for 36.13 hours.
+2024-12-05 22:14:03,530 - INFO - ===============================================
+2024-12-05 22:14:03,530 - INFO - calculating Hamiltonian features...
+2024-12-05 22:14:03,530 - INFO - reading data from FCIDUMP_d_1.68_b_cc-pvdz-dk_ne_28.4412b7d6-86db-4616-9dd2-2c32ee02560f
+2024-12-05 22:14:13,758 - INFO - finished reading FCIDUMP data.
+2024-12-05 22:14:13,758 - INFO - data['NORB']: 76
+2024-12-05 22:14:13,758 - INFO - len(data['H1']): 76
+2024-12-05 22:14:13,758 - INFO - ao2mo.restore...
+2024-12-05 22:14:13,808 - INFO - done.
+2024-12-05 22:14:13,808 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-05 22:14:13,808 - INFO - done.
+2024-12-05 22:14:13,808 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-06 00:16:16,662 - INFO - done.
+2024-12-06 00:16:16,663 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-06 00:19:15,872 - INFO - done.
+2024-12-06 00:19:15,872 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-06 00:19:35,911 - INFO - done.
+2024-12-06 00:19:35,911 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-06 00:19:42,471 - INFO - done.
+2024-12-06 00:19:42,471 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-06 00:19:42,471 - INFO - done.
+2024-12-06 00:19:42,471 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-06 00:19:42,471 - INFO - done.
+2024-12-06 00:19:44,482 - INFO - Hamiltonian features calculation run time (seconds): 7540.952091
+2024-12-06 00:19:44,483 - INFO - wrote df_eigs to file: df_eigs.4412b7d6-86db-4616-9dd2-2c32ee02560f.bin
+2024-12-06 00:19:44,483 - INFO - deleting file FCIDUMP_d_1.68_b_cc-pvdz-dk_ne_28.4412b7d6-86db-4616-9dd2-2c32ee02560f.
+2024-12-06 00:19:44,507 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-06 00:19:44,509 - INFO - this script has been running for 38.22 hours.
+2024-12-06 00:19:44,509 - INFO - task UUID: 61ad4cfe-b057-4dd8-bd06-ed56347745c1...
+2024-12-06 00:19:44,509 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 00:19:44,509 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 00:19:44,509 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 00:19:44,511 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 00:19:44,511 - INFO - attempting to process the Hamiltonian...
+2024-12-06 00:19:44,511 - INFO - number of supporting files: 1
+2024-12-06 00:19:44,511 - INFO - supporting data file UUID: cdf017c4-7c30-4274-9567-f5e55a6ba857.
+2024-12-06 00:19:44,511 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz.
+2024-12-06 00:19:44,511 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz is an FCIDUMP file.
+2024-12-06 00:19:44,522 - INFO - number of entries in Hamiltonian_features.csv:  176
+2024-12-06 00:19:44,522 - INFO - instance_data_object_uuid cdf017c4-7c30-4274-9567-f5e55a6ba857 is already in the feature database.  Skipping it!
+2024-12-06 00:19:44,522 - INFO - task UUID: fc25a232-d249-4e1c-a9ec-360cab33f779...
+2024-12-06 00:19:44,522 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 00:19:44,522 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 00:19:44,522 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 00:19:44,523 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 00:19:44,524 - INFO - attempting to process the Hamiltonian...
+2024-12-06 00:19:44,524 - INFO - number of supporting files: 1
+2024-12-06 00:19:44,524 - INFO - supporting data file UUID: d9341cde-90e8-4d1e-beb2-4e40246d31ce.
+2024-12-06 00:19:44,524 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz.
+2024-12-06 00:19:44,524 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz is an FCIDUMP file.
+2024-12-06 00:19:44,534 - INFO - number of entries in Hamiltonian_features.csv:  176
+2024-12-06 00:19:44,534 - INFO - instance_data_object_uuid d9341cde-90e8-4d1e-beb2-4e40246d31ce is already in the feature database.  Skipping it!
+2024-12-06 00:19:44,534 - INFO - task UUID: b99ec02f-b46a-43fe-8a87-1b3286e072d8...
+2024-12-06 00:19:44,534 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 00:19:44,534 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 00:19:44,534 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 00:19:44,535 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 00:19:44,536 - INFO - attempting to process the Hamiltonian...
+2024-12-06 00:19:44,536 - INFO - number of supporting files: 1
+2024-12-06 00:19:44,536 - INFO - supporting data file UUID: 5439a548-153b-4990-be12-f0e33c30fe63.
+2024-12-06 00:19:44,536 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_cc-pvdz-dk_ne_12.5439a548-153b-4990-be12-f0e33c30fe63.gz.
+2024-12-06 00:19:44,536 - INFO - assuming FCIDUMP_d_2.0_b_cc-pvdz-dk_ne_12.5439a548-153b-4990-be12-f0e33c30fe63.gz is an FCIDUMP file.
+2024-12-06 00:19:44,546 - INFO - number of entries in Hamiltonian_features.csv:  176
+2024-12-06 00:19:44,546 - INFO - instance_data_object_uuid 5439a548-153b-4990-be12-f0e33c30fe63 is already in the feature database.  Skipping it!
+2024-12-06 00:19:44,547 - INFO - task UUID: 8874bf11-f594-41df-b8a0-d2a7441904a1...
+2024-12-06 00:19:44,547 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 00:19:44,547 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 00:19:44,547 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 00:19:44,548 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 00:19:44,548 - INFO - attempting to process the Hamiltonian...
+2024-12-06 00:19:44,549 - INFO - number of supporting files: 1
+2024-12-06 00:19:44,549 - INFO - supporting data file UUID: e2995852-9911-4021-a82f-5b14ddb2d5c8.
+2024-12-06 00:19:44,549 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_cc-pvdz-dk_ne_28.e2995852-9911-4021-a82f-5b14ddb2d5c8.gz.
+2024-12-06 00:19:44,549 - INFO - assuming FCIDUMP_d_2.0_b_cc-pvdz-dk_ne_28.e2995852-9911-4021-a82f-5b14ddb2d5c8.gz is an FCIDUMP file.
+2024-12-06 00:19:44,558 - INFO - number of entries in Hamiltonian_features.csv:  176
+2024-12-06 00:19:44,559 - INFO - did NOT find instance_data_object_uuid e2995852-9911-4021-a82f-5b14ddb2d5c8 in database.
+2024-12-06 00:19:44,559 - INFO - Processing instance_data_object_uuid e2995852-9911-4021-a82f-5b14ddb2d5c8 ...
+2024-12-06 00:19:44,559 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_cc-pvdz-dk_ne_28.e2995852-9911-4021-a82f-5b14ddb2d5c8.gz...
+2024-12-06 00:19:44,564 - INFO - Connected (version 2.0, client 0)
+2024-12-06 00:19:45,063 - INFO - Authentication (publickey) successful!
+2024-12-06 00:19:45,079 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-06 00:19:53,450 - INFO - [chan 0] sftp session closed.
+2024-12-06 00:19:53,450 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-06 00:19:53,451 - INFO - decompressing file FCIDUMP_d_2.0_b_cc-pvdz-dk_ne_28.e2995852-9911-4021-a82f-5b14ddb2d5c8.gz...
+2024-12-06 00:19:54,623 - INFO - this script has been running for 38.22 hours.
+2024-12-06 00:19:54,623 - INFO - ===============================================
+2024-12-06 00:19:54,624 - INFO - calculating Hamiltonian features...
+2024-12-06 00:19:54,624 - INFO - reading data from FCIDUMP_d_2.0_b_cc-pvdz-dk_ne_28.e2995852-9911-4021-a82f-5b14ddb2d5c8
+2024-12-06 00:20:04,755 - INFO - finished reading FCIDUMP data.
+2024-12-06 00:20:04,756 - INFO - data['NORB']: 76
+2024-12-06 00:20:04,756 - INFO - len(data['H1']): 76
+2024-12-06 00:20:04,756 - INFO - ao2mo.restore...
+2024-12-06 00:20:04,807 - INFO - done.
+2024-12-06 00:20:04,807 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-06 00:20:04,807 - INFO - done.
+2024-12-06 00:20:04,807 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-06 02:24:12,509 - INFO - done.
+2024-12-06 02:24:12,510 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-06 02:27:02,761 - INFO - done.
+2024-12-06 02:27:02,762 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-06 02:27:21,910 - INFO - done.
+2024-12-06 02:27:21,910 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-06 02:27:27,982 - INFO - done.
+2024-12-06 02:27:27,982 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-06 02:27:27,982 - INFO - done.
+2024-12-06 02:27:27,982 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-06 02:27:27,983 - INFO - done.
+2024-12-06 02:27:29,899 - INFO - Hamiltonian features calculation run time (seconds): 7655.275111
+2024-12-06 02:27:29,899 - INFO - wrote df_eigs to file: df_eigs.e2995852-9911-4021-a82f-5b14ddb2d5c8.bin
+2024-12-06 02:27:29,899 - INFO - deleting file FCIDUMP_d_2.0_b_cc-pvdz-dk_ne_28.e2995852-9911-4021-a82f-5b14ddb2d5c8.
+2024-12-06 02:27:29,923 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-06 02:27:29,926 - INFO - this script has been running for 40.35 hours.
+2024-12-06 02:27:29,926 - INFO - task UUID: 202e6184-1e7d-4c02-a82a-f588b6abf809...
+2024-12-06 02:27:29,926 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 02:27:29,926 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 02:27:29,926 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 02:27:29,927 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 02:27:29,928 - INFO - attempting to process the Hamiltonian...
+2024-12-06 02:27:29,928 - INFO - number of supporting files: 1
+2024-12-06 02:27:29,928 - INFO - supporting data file UUID: 67acc90d-1a9e-49a7-98a1-8ca643dca272.
+2024-12-06 02:27:29,928 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz.
+2024-12-06 02:27:29,928 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz is an FCIDUMP file.
+2024-12-06 02:27:29,938 - INFO - number of entries in Hamiltonian_features.csv:  177
+2024-12-06 02:27:29,938 - INFO - instance_data_object_uuid 67acc90d-1a9e-49a7-98a1-8ca643dca272 is already in the feature database.  Skipping it!
+2024-12-06 02:27:29,938 - INFO - task UUID: 7c8f0a36-cda5-4b33-bb46-4e58a15b37a1...
+2024-12-06 02:27:29,938 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 02:27:29,938 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 02:27:29,938 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 02:27:29,939 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 02:27:29,940 - INFO - attempting to process the Hamiltonian...
+2024-12-06 02:27:29,940 - INFO - number of supporting files: 1
+2024-12-06 02:27:29,940 - INFO - supporting data file UUID: 01d526fb-276e-4369-85d4-66a553a1d02e.
+2024-12-06 02:27:29,940 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz.
+2024-12-06 02:27:29,940 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz is an FCIDUMP file.
+2024-12-06 02:27:29,950 - INFO - number of entries in Hamiltonian_features.csv:  177
+2024-12-06 02:27:29,950 - INFO - instance_data_object_uuid 01d526fb-276e-4369-85d4-66a553a1d02e is already in the feature database.  Skipping it!
+2024-12-06 02:27:29,950 - INFO - task UUID: cbab5937-5e2f-4f3f-819e-ede8b66d7238...
+2024-12-06 02:27:29,950 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 02:27:29,950 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 02:27:29,951 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 02:27:29,952 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 02:27:29,952 - INFO - attempting to process the Hamiltonian...
+2024-12-06 02:27:29,952 - INFO - number of supporting files: 1
+2024-12-06 02:27:29,952 - INFO - supporting data file UUID: b0eb2de4-1286-4cfb-8724-e5e4bfc7a4f4.
+2024-12-06 02:27:29,952 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_cc-pvdz-dk_ne_12.b0eb2de4-1286-4cfb-8724-e5e4bfc7a4f4.gz.
+2024-12-06 02:27:29,952 - INFO - assuming FCIDUMP_d_3.0_b_cc-pvdz-dk_ne_12.b0eb2de4-1286-4cfb-8724-e5e4bfc7a4f4.gz is an FCIDUMP file.
+2024-12-06 02:27:29,962 - INFO - number of entries in Hamiltonian_features.csv:  177
+2024-12-06 02:27:29,962 - INFO - instance_data_object_uuid b0eb2de4-1286-4cfb-8724-e5e4bfc7a4f4 is already in the feature database.  Skipping it!
+2024-12-06 02:27:29,962 - INFO - task UUID: c28e09e1-5983-42f7-9ecb-b271438ebcc8...
+2024-12-06 02:27:29,963 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 02:27:29,963 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 02:27:29,963 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 02:27:29,964 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 02:27:29,964 - INFO - attempting to process the Hamiltonian...
+2024-12-06 02:27:29,965 - INFO - number of supporting files: 1
+2024-12-06 02:27:29,965 - INFO - supporting data file UUID: 2101e6fa-9fb3-4697-98be-25a4e0de2079.
+2024-12-06 02:27:29,965 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_cc-pvdz-dk_ne_28.2101e6fa-9fb3-4697-98be-25a4e0de2079.gz.
+2024-12-06 02:27:29,965 - INFO - assuming FCIDUMP_d_3.0_b_cc-pvdz-dk_ne_28.2101e6fa-9fb3-4697-98be-25a4e0de2079.gz is an FCIDUMP file.
+2024-12-06 02:27:29,975 - INFO - number of entries in Hamiltonian_features.csv:  177
+2024-12-06 02:27:29,975 - INFO - did NOT find instance_data_object_uuid 2101e6fa-9fb3-4697-98be-25a4e0de2079 in database.
+2024-12-06 02:27:29,975 - INFO - Processing instance_data_object_uuid 2101e6fa-9fb3-4697-98be-25a4e0de2079 ...
+2024-12-06 02:27:29,975 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_cc-pvdz-dk_ne_28.2101e6fa-9fb3-4697-98be-25a4e0de2079.gz...
+2024-12-06 02:27:29,980 - INFO - Connected (version 2.0, client 0)
+2024-12-06 02:27:30,485 - INFO - Authentication (publickey) successful!
+2024-12-06 02:27:30,500 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-06 02:27:39,185 - INFO - [chan 0] sftp session closed.
+2024-12-06 02:27:39,185 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-06 02:27:39,185 - INFO - decompressing file FCIDUMP_d_3.0_b_cc-pvdz-dk_ne_28.2101e6fa-9fb3-4697-98be-25a4e0de2079.gz...
+2024-12-06 02:27:40,313 - INFO - this script has been running for 40.35 hours.
+2024-12-06 02:27:40,314 - INFO - ===============================================
+2024-12-06 02:27:40,314 - INFO - calculating Hamiltonian features...
+2024-12-06 02:27:40,314 - INFO - reading data from FCIDUMP_d_3.0_b_cc-pvdz-dk_ne_28.2101e6fa-9fb3-4697-98be-25a4e0de2079
+2024-12-06 02:27:49,671 - INFO - finished reading FCIDUMP data.
+2024-12-06 02:27:49,672 - INFO - data['NORB']: 76
+2024-12-06 02:27:49,672 - INFO - len(data['H1']): 76
+2024-12-06 02:27:49,672 - INFO - ao2mo.restore...
+2024-12-06 02:27:49,720 - INFO - done.
+2024-12-06 02:27:49,720 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-06 02:27:49,720 - INFO - done.
+2024-12-06 02:27:49,720 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-06 04:28:19,469 - INFO - done.
+2024-12-06 04:28:19,469 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-06 04:32:23,454 - INFO - done.
+2024-12-06 04:32:23,455 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-06 04:32:52,011 - INFO - done.
+2024-12-06 04:32:52,011 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-06 04:32:58,886 - INFO - done.
+2024-12-06 04:32:58,886 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-06 04:32:58,888 - INFO - done.
+2024-12-06 04:32:58,888 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-06 04:32:58,888 - INFO - done.
+2024-12-06 04:33:01,926 - INFO - Hamiltonian features calculation run time (seconds): 7521.612197
+2024-12-06 04:33:01,926 - INFO - wrote df_eigs to file: df_eigs.2101e6fa-9fb3-4697-98be-25a4e0de2079.bin
+2024-12-06 04:33:01,926 - INFO - deleting file FCIDUMP_d_3.0_b_cc-pvdz-dk_ne_28.2101e6fa-9fb3-4697-98be-25a4e0de2079.
+2024-12-06 04:33:01,951 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-06 04:33:01,959 - INFO - this script has been running for 42.44 hours.
+2024-12-06 04:33:01,959 - INFO - parsing ../problem_instances/problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json
+2024-12-06 04:33:01,960 - INFO - problem_instance UUID: d5c7ab73-dfc1-499e-9027-601476004107
+2024-12-06 04:33:01,960 - INFO - problem_instance short name: Cu_1
+2024-12-06 04:33:01,960 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 04:33:01,960 - INFO - task UUID: 5f5fee92-5821-4d38-a54a-d204660f205f...
+2024-12-06 04:33:01,961 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 04:33:01,961 - INFO - attempting to process the Hamiltonian...
+2024-12-06 04:33:01,961 - INFO - number of supporting files: 2
+2024-12-06 04:33:01,962 - INFO - supporting data file UUID: 6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.
+2024-12-06 04:33:01,962 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu1_vdz.6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.gz.
+2024-12-06 04:33:01,962 - INFO - assuming fcidump.Cu1_vdz.6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.gz is an FCIDUMP file.
+2024-12-06 04:33:01,973 - INFO - number of entries in Hamiltonian_features.csv:  178
+2024-12-06 04:33:01,973 - INFO - instance_data_object_uuid 6facf2d4-6cb3-49b6-8b66-3bd21c1461ec is already in the feature database.  Skipping it!
+2024-12-06 04:33:01,974 - INFO - supporting data file UUID: 36737c9f-2f69-4963-91a1-daf7a2a3fcfd.
+2024-12-06 04:33:01,974 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cu1_vdz.36737c9f-2f69-4963-91a1-daf7a2a3fcfd.chk.
+2024-12-06 04:33:01,974 - INFO - assuming Cu1_vdz.36737c9f-2f69-4963-91a1-daf7a2a3fcfd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 04:33:01,974 - INFO - task UUID: 1c7f5399-8982-4daf-81a5-7cef4e4588cc...
+2024-12-06 04:33:01,975 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 04:33:01,975 - INFO - number of orbitals:  88
+2024-12-06 04:33:01,975 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-06 04:33:01,975 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 04:33:01,975 - INFO - moving on ...
+2024-12-06 04:33:01,975 - INFO - parsing ../problem_instances/problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json
+2024-12-06 04:33:01,976 - INFO - problem_instance UUID: 02a8c4e9-9d15-4742-b4cc-7f47f69da0e5
+2024-12-06 04:33:01,976 - INFO - problem_instance short name: Cr_1
+2024-12-06 04:33:01,976 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 04:33:01,976 - INFO - task UUID: b24b71b9-971a-4aca-9fc0-7198d16ca9ed...
+2024-12-06 04:33:01,977 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 04:33:01,977 - INFO - attempting to process the Hamiltonian...
+2024-12-06 04:33:01,978 - INFO - number of supporting files: 2
+2024-12-06 04:33:01,978 - INFO - supporting data file UUID: 69a1826c-1bee-4855-8f5f-5df29035bfca.
+2024-12-06 04:33:01,978 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr1_vdz.69a1826c-1bee-4855-8f5f-5df29035bfca.gz.
+2024-12-06 04:33:01,978 - INFO - assuming fcidump.Cr1_vdz.69a1826c-1bee-4855-8f5f-5df29035bfca.gz is an FCIDUMP file.
+2024-12-06 04:33:01,989 - INFO - number of entries in Hamiltonian_features.csv:  178
+2024-12-06 04:33:01,989 - INFO - instance_data_object_uuid 69a1826c-1bee-4855-8f5f-5df29035bfca is already in the feature database.  Skipping it!
+2024-12-06 04:33:01,989 - INFO - supporting data file UUID: 4ead3f70-392f-45e8-aa0d-f5e364d389d7.
+2024-12-06 04:33:01,989 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cr1_vdz.4ead3f70-392f-45e8-aa0d-f5e364d389d7.chk.
+2024-12-06 04:33:01,989 - INFO - assuming Cr1_vdz.4ead3f70-392f-45e8-aa0d-f5e364d389d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 04:33:01,989 - INFO - task UUID: e604a906-55fa-4b3f-bf17-c24a30312b84...
+2024-12-06 04:33:01,990 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 04:33:01,991 - INFO - number of orbitals:  135
+2024-12-06 04:33:01,991 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-06 04:33:01,991 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 04:33:01,991 - INFO - moving on ...
+2024-12-06 04:33:01,991 - INFO - task UUID: f4b120e9-acd0-4c7c-89e2-cc082f52f5cf...
+2024-12-06 04:33:01,992 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 04:33:01,992 - INFO - number of orbitals:  88
+2024-12-06 04:33:01,992 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-06 04:33:01,992 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 04:33:01,992 - INFO - moving on ...
+2024-12-06 04:33:01,992 - INFO - parsing ../problem_instances/problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json
+2024-12-06 04:33:01,992 - INFO - problem_instance UUID: e0f6ed02-6502-454b-bf2c-e7994e0510f4
+2024-12-06 04:33:01,992 - INFO - problem_instance short name: c_h4_0
+2024-12-06 04:33:01,992 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 04:33:01,992 - INFO - task UUID: 443371ce-c80d-450d-b281-ac1c4d5ecc4d...
+2024-12-06 04:33:01,993 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 04:33:01,994 - INFO - attempting to process the Hamiltonian...
+2024-12-06 04:33:01,994 - INFO - number of supporting files: 2
+2024-12-06 04:33:01,994 - INFO - supporting data file UUID: a7321b5d-4730-4ace-9ff8-734ec07f3fef.
+2024-12-06 04:33:01,994 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz.
+2024-12-06 04:33:01,994 - INFO - assuming fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz is an FCIDUMP file.
+2024-12-06 04:33:02,005 - INFO - number of entries in Hamiltonian_features.csv:  178
+2024-12-06 04:33:02,005 - INFO - instance_data_object_uuid a7321b5d-4730-4ace-9ff8-734ec07f3fef is already in the feature database.  Skipping it!
+2024-12-06 04:33:02,005 - INFO - supporting data file UUID: 02b1e2b3-66f7-4004-9f27-94d407ab51e1.
+2024-12-06 04:33:02,005 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk.
+2024-12-06 04:33:02,005 - INFO - assuming c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 04:33:02,005 - INFO - task UUID: f936469c-1d1e-4295-a006-84a778c1714c...
+2024-12-06 04:33:02,006 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 04:33:02,006 - INFO - number of orbitals:  86
+2024-12-06 04:33:02,006 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-06 04:33:02,007 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 04:33:02,007 - INFO - moving on ...
+2024-12-06 04:33:02,007 - INFO - parsing ../problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json
+2024-12-06 04:33:02,007 - INFO - problem_instance UUID: e2212cdf-adef-454a-b218-05041d723c55
+2024-12-06 04:33:02,007 - INFO - problem_instance short name: MnO_0
+2024-12-06 04:33:02,007 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 04:33:02,007 - INFO - task UUID: f0ee8150-86e2-4f9e-ae35-95af38f3c69e...
+2024-12-06 04:33:02,008 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 04:33:02,008 - INFO - attempting to process the Hamiltonian...
+2024-12-06 04:33:02,008 - INFO - number of supporting files: 2
+2024-12-06 04:33:02,008 - INFO - supporting data file UUID: 55355f72-52f0-427d-b5ac-3b41666ca5fb.
+2024-12-06 04:33:02,008 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.MnO_vdz.55355f72-52f0-427d-b5ac-3b41666ca5fb.gz.
+2024-12-06 04:33:02,008 - INFO - assuming fcidump.MnO_vdz.55355f72-52f0-427d-b5ac-3b41666ca5fb.gz is an FCIDUMP file.
+2024-12-06 04:33:02,019 - INFO - number of entries in Hamiltonian_features.csv:  178
+2024-12-06 04:33:02,019 - INFO - did NOT find instance_data_object_uuid 55355f72-52f0-427d-b5ac-3b41666ca5fb in database.
+2024-12-06 04:33:02,019 - INFO - Processing instance_data_object_uuid 55355f72-52f0-427d-b5ac-3b41666ca5fb ...
+2024-12-06 04:33:02,019 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.MnO_vdz.55355f72-52f0-427d-b5ac-3b41666ca5fb.gz...
+2024-12-06 04:33:02,025 - INFO - Connected (version 2.0, client 0)
+2024-12-06 04:33:02,566 - INFO - Authentication (publickey) successful!
+2024-12-06 04:33:02,590 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-06 04:33:10,973 - INFO - [chan 0] sftp session closed.
+2024-12-06 04:33:10,973 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-06 04:33:10,974 - INFO - decompressing file fcidump.MnO_vdz.55355f72-52f0-427d-b5ac-3b41666ca5fb.gz...
+2024-12-06 04:33:12,099 - INFO - this script has been running for 42.45 hours.
+2024-12-06 04:33:12,099 - INFO - ===============================================
+2024-12-06 04:33:12,099 - INFO - calculating Hamiltonian features...
+2024-12-06 04:33:12,099 - INFO - reading data from fcidump.MnO_vdz.55355f72-52f0-427d-b5ac-3b41666ca5fb
+2024-12-06 04:33:21,412 - INFO - finished reading FCIDUMP data.
+2024-12-06 04:33:21,412 - INFO - data['NORB']: 76
+2024-12-06 04:33:21,412 - INFO - len(data['H1']): 76
+2024-12-06 04:33:21,412 - INFO - ao2mo.restore...
+2024-12-06 04:33:21,462 - INFO - done.
+2024-12-06 04:33:21,463 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-06 04:33:21,463 - INFO - done.
+2024-12-06 04:33:21,463 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-06 05:34:51,564 - INFO - done.
+2024-12-06 05:34:51,564 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-06 05:38:16,519 - INFO - done.
+2024-12-06 05:38:16,519 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-06 05:38:39,529 - INFO - done.
+2024-12-06 05:38:39,529 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-06 05:38:45,888 - INFO - done.
+2024-12-06 05:38:45,888 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-06 05:38:45,889 - INFO - done.
+2024-12-06 05:38:45,889 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-06 05:38:45,889 - INFO - done.
+2024-12-06 05:38:48,120 - INFO - Hamiltonian features calculation run time (seconds): 3936.020337
+2024-12-06 05:38:48,120 - INFO - wrote df_eigs to file: df_eigs.55355f72-52f0-427d-b5ac-3b41666ca5fb.bin
+2024-12-06 05:38:48,120 - INFO - deleting file fcidump.MnO_vdz.55355f72-52f0-427d-b5ac-3b41666ca5fb.
+2024-12-06 05:38:48,148 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-06 05:38:48,156 - INFO - this script has been running for 43.54 hours.
+2024-12-06 05:38:48,156 - INFO - supporting data file UUID: fcdc3853-9542-4586-a0bc-9ec19df6a63a.
+2024-12-06 05:38:48,156 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/MnO_vdz.fcdc3853-9542-4586-a0bc-9ec19df6a63a.chk.
+2024-12-06 05:38:48,156 - INFO - assuming MnO_vdz.fcdc3853-9542-4586-a0bc-9ec19df6a63a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 05:38:48,156 - INFO - parsing ../problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json
+2024-12-06 05:38:48,156 - INFO - problem_instance UUID: 674b572a-3d6d-4418-8cc2-4755d90367ee
+2024-12-06 05:38:48,156 - INFO - problem_instance short name: h3_c_s_h_0
+2024-12-06 05:38:48,156 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 05:38:48,156 - INFO - task UUID: ff159145-fd97-486b-bf16-fc766b362ea3...
+2024-12-06 05:38:48,158 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 05:38:48,158 - INFO - attempting to process the Hamiltonian...
+2024-12-06 05:38:48,158 - INFO - number of supporting files: 2
+2024-12-06 05:38:48,158 - INFO - supporting data file UUID: 65a71ea2-097e-472c-b96a-13ddf6a0962c.
+2024-12-06 05:38:48,158 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h3_c_s_h_cc-pVDZ.65a71ea2-097e-472c-b96a-13ddf6a0962c.gz.
+2024-12-06 05:38:48,158 - INFO - assuming fcidump.h3_c_s_h_cc-pVDZ.65a71ea2-097e-472c-b96a-13ddf6a0962c.gz is an FCIDUMP file.
+2024-12-06 05:38:48,169 - INFO - number of entries in Hamiltonian_features.csv:  179
+2024-12-06 05:38:48,169 - INFO - instance_data_object_uuid 65a71ea2-097e-472c-b96a-13ddf6a0962c is already in the feature database.  Skipping it!
+2024-12-06 05:38:48,169 - INFO - supporting data file UUID: 2286fa4e-2324-4f1f-990e-6b397286e4d2.
+2024-12-06 05:38:48,169 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h3_c_s_h_cc-pVDZ.2286fa4e-2324-4f1f-990e-6b397286e4d2.chk.
+2024-12-06 05:38:48,170 - INFO - assuming h3_c_s_h_cc-pVDZ.2286fa4e-2324-4f1f-990e-6b397286e4d2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 05:38:48,170 - INFO - parsing ../problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json
+2024-12-06 05:38:48,170 - INFO - problem_instance UUID: a0a07bfe-aac2-4d61-9425-009953899b3b
+2024-12-06 05:38:48,170 - INFO - problem_instance short name: si_h2_singlet_0
+2024-12-06 05:38:48,170 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 05:38:48,170 - INFO - task UUID: 240f7830-f4e1-4301-b0af-ab8936851796...
+2024-12-06 05:38:48,171 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 05:38:48,171 - INFO - attempting to process the Hamiltonian...
+2024-12-06 05:38:48,171 - INFO - number of supporting files: 2
+2024-12-06 05:38:48,171 - INFO - supporting data file UUID: 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.
+2024-12-06 05:38:48,172 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz.
+2024-12-06 05:38:48,172 - INFO - assuming fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz is an FCIDUMP file.
+2024-12-06 05:38:48,182 - INFO - number of entries in Hamiltonian_features.csv:  179
+2024-12-06 05:38:48,183 - INFO - instance_data_object_uuid 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d is already in the feature database.  Skipping it!
+2024-12-06 05:38:48,183 - INFO - supporting data file UUID: d08c3329-01e1-46ce-b57b-25dfe315271e.
+2024-12-06 05:38:48,183 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk.
+2024-12-06 05:38:48,183 - INFO - assuming si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 05:38:48,183 - INFO - task UUID: 50de76ad-110a-4c09-836a-64cc60c87f9a...
+2024-12-06 05:38:48,184 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 05:38:48,184 - INFO - number of orbitals:  119
+2024-12-06 05:38:48,184 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-06 05:38:48,185 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 05:38:48,185 - INFO - moving on ...
+2024-12-06 05:38:48,185 - INFO - task UUID: 5e1dcd34-1373-4f34-b9df-d738a8cf4db6...
+2024-12-06 05:38:48,186 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 05:38:48,186 - INFO - attempting to process the Hamiltonian...
+2024-12-06 05:38:48,186 - INFO - number of supporting files: 2
+2024-12-06 05:38:48,186 - INFO - supporting data file UUID: 0534fd24-c760-462e-b288-c3ea9fe721c8.
+2024-12-06 05:38:48,186 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVTZ.0534fd24-c760-462e-b288-c3ea9fe721c8.gz.
+2024-12-06 05:38:48,186 - INFO - assuming fcidump.si_h2_singlet_cc-pVTZ.0534fd24-c760-462e-b288-c3ea9fe721c8.gz is an FCIDUMP file.
+2024-12-06 05:38:48,198 - INFO - number of entries in Hamiltonian_features.csv:  179
+2024-12-06 05:38:48,198 - INFO - instance_data_object_uuid 0534fd24-c760-462e-b288-c3ea9fe721c8 is already in the feature database.  Skipping it!
+2024-12-06 05:38:48,198 - INFO - supporting data file UUID: fd38acc2-879f-4343-9948-f08f6e83f44c.
+2024-12-06 05:38:48,198 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVTZ.fd38acc2-879f-4343-9948-f08f6e83f44c.chk.
+2024-12-06 05:38:48,198 - INFO - assuming si_h2_singlet_cc-pVTZ.fd38acc2-879f-4343-9948-f08f6e83f44c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 05:38:48,198 - INFO - parsing ../problem_instances/problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
+2024-12-06 05:38:48,198 - INFO - problem_instance UUID: 7213642b-5f16-48be-d5e5-2bc42ebb8526
+2024-12-06 05:38:48,199 - INFO - problem_instance short name: ru_mono
+2024-12-06 05:38:48,199 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-06 05:38:48,199 - INFO - task UUID: 5509795a-90ce-45d6-b03d-db956a5da5b2...
+2024-12-06 05:38:48,199 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 05:38:48,199 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 05:38:48,199 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 05:38:48,200 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 05:38:48,201 - INFO - attempting to process the Hamiltonian...
+2024-12-06 05:38:48,201 - INFO - number of supporting files: 1
+2024-12-06 05:38:48,201 - INFO - supporting data file UUID: cb60079d-5a30-4e3a-89d5-dbe95822df5e.
+2024-12-06 05:38:48,201 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz.
+2024-12-06 05:38:48,201 - INFO - assuming fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz is an FCIDUMP file.
+2024-12-06 05:38:48,212 - INFO - number of entries in Hamiltonian_features.csv:  179
+2024-12-06 05:38:48,213 - INFO - instance_data_object_uuid cb60079d-5a30-4e3a-89d5-dbe95822df5e is already in the feature database.  Skipping it!
+2024-12-06 05:38:48,213 - INFO - task UUID: bc3520b5-bf25-4a43-892c-8d7e9a690fe2...
+2024-12-06 05:38:48,213 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 05:38:48,213 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 05:38:48,213 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 05:38:48,214 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 05:38:48,215 - INFO - attempting to process the Hamiltonian...
+2024-12-06 05:38:48,215 - INFO - number of supporting files: 1
+2024-12-06 05:38:48,215 - INFO - supporting data file UUID: 4811297e-a8df-4150-9d4d-376fd0c6e9cd.
+2024-12-06 05:38:48,215 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz.
+2024-12-06 05:38:48,215 - INFO - assuming fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz is an FCIDUMP file.
+2024-12-06 05:38:48,226 - INFO - number of entries in Hamiltonian_features.csv:  179
+2024-12-06 05:38:48,227 - INFO - instance_data_object_uuid 4811297e-a8df-4150-9d4d-376fd0c6e9cd is already in the feature database.  Skipping it!
+2024-12-06 05:38:48,227 - INFO - task UUID: d937e005-3688-4138-9465-426798087395...
+2024-12-06 05:38:48,227 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 05:38:48,227 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 05:38:48,227 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 05:38:48,228 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 05:38:48,229 - INFO - attempting to process the Hamiltonian...
+2024-12-06 05:38:48,229 - INFO - number of supporting files: 1
+2024-12-06 05:38:48,229 - INFO - supporting data file UUID: 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.
+2024-12-06 05:38:48,229 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz.
+2024-12-06 05:38:48,229 - INFO - assuming fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz is an FCIDUMP file.
+2024-12-06 05:38:48,240 - INFO - number of entries in Hamiltonian_features.csv:  179
+2024-12-06 05:38:48,240 - INFO - instance_data_object_uuid 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b is already in the feature database.  Skipping it!
+2024-12-06 05:38:48,240 - INFO - task UUID: ace55695-1ca9-4153-8fd4-55ed6658cf8c...
+2024-12-06 05:38:48,240 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 05:38:48,241 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 05:38:48,241 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 05:38:48,242 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 05:38:48,243 - INFO - attempting to process the Hamiltonian...
+2024-12-06 05:38:48,243 - INFO - number of supporting files: 1
+2024-12-06 05:38:48,243 - INFO - supporting data file UUID: a2417602-4e97-4395-b3f0-1e29262c8053.
+2024-12-06 05:38:48,243 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz.
+2024-12-06 05:38:48,243 - INFO - assuming fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz is an FCIDUMP file.
+2024-12-06 05:38:48,254 - INFO - number of entries in Hamiltonian_features.csv:  179
+2024-12-06 05:38:48,254 - INFO - instance_data_object_uuid a2417602-4e97-4395-b3f0-1e29262c8053 is already in the feature database.  Skipping it!
+2024-12-06 05:38:48,254 - INFO - task UUID: dab492c3-27fe-4ac3-8c98-de2563caf66c...
+2024-12-06 05:38:48,254 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 05:38:48,254 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 05:38:48,254 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 05:38:48,256 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 05:38:48,256 - INFO - attempting to process the Hamiltonian...
+2024-12-06 05:38:48,256 - INFO - number of supporting files: 1
+2024-12-06 05:38:48,256 - INFO - supporting data file UUID: 51f7d629-9a0e-4688-8562-59a5f0c0a404.
+2024-12-06 05:38:48,256 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz.
+2024-12-06 05:38:48,256 - INFO - assuming fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz is an FCIDUMP file.
+2024-12-06 05:38:48,267 - INFO - number of entries in Hamiltonian_features.csv:  179
+2024-12-06 05:38:48,267 - INFO - instance_data_object_uuid 51f7d629-9a0e-4688-8562-59a5f0c0a404 is already in the feature database.  Skipping it!
+2024-12-06 05:38:48,267 - INFO - task UUID: a475af8e-cb0b-4533-906d-a6b8eda313e7...
+2024-12-06 05:38:48,267 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 05:38:48,267 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 05:38:48,267 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 05:38:48,268 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 05:38:48,269 - INFO - attempting to process the Hamiltonian...
+2024-12-06 05:38:48,269 - INFO - number of supporting files: 1
+2024-12-06 05:38:48,269 - INFO - supporting data file UUID: 7be1766a-b3f7-4779-9a69-f4358645831b.
+2024-12-06 05:38:48,269 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz.
+2024-12-06 05:38:48,269 - INFO - assuming fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz is an FCIDUMP file.
+2024-12-06 05:38:48,280 - INFO - number of entries in Hamiltonian_features.csv:  179
+2024-12-06 05:38:48,280 - INFO - instance_data_object_uuid 7be1766a-b3f7-4779-9a69-f4358645831b is already in the feature database.  Skipping it!
+2024-12-06 05:38:48,280 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
+2024-12-06 05:38:48,281 - INFO - problem_instance UUID: 766ba2da-e72a-4e03-a739-f97269026fc4
+2024-12-06 05:38:48,281 - INFO - problem_instance short name: planted_solution_0011
+2024-12-06 05:38:48,281 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 05:38:48,281 - INFO - task UUID: 0021e256-8e13-42db-839d-e9155e8af82c...
+2024-12-06 05:38:48,282 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 05:38:48,282 - INFO - attempting to process the Hamiltonian...
+2024-12-06 05:38:48,282 - INFO - number of supporting files: 1
+2024-12-06 05:38:48,282 - INFO - supporting data file UUID: befcf6f0-cfcb-49b7-b661-de48ad8a44c8.
+2024-12-06 05:38:48,282 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz.
+2024-12-06 05:38:48,282 - INFO - assuming fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz is an FCIDUMP file.
+2024-12-06 05:38:48,293 - INFO - number of entries in Hamiltonian_features.csv:  179
+2024-12-06 05:38:48,293 - INFO - instance_data_object_uuid befcf6f0-cfcb-49b7-b661-de48ad8a44c8 is already in the feature database.  Skipping it!
+2024-12-06 05:38:48,293 - INFO - parsing ../problem_instances/problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json
+2024-12-06 05:38:48,293 - INFO - problem_instance UUID: 6d355019-13aa-41fc-a530-31d5f968ba22
+2024-12-06 05:38:48,293 - INFO - problem_instance short name: li_h_0
+2024-12-06 05:38:48,294 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 05:38:48,294 - INFO - task UUID: 92917287-d937-410c-bb70-c1f34224fab7...
+2024-12-06 05:38:48,295 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 05:38:48,295 - INFO - attempting to process the Hamiltonian...
+2024-12-06 05:38:48,295 - INFO - number of supporting files: 2
+2024-12-06 05:38:48,295 - INFO - supporting data file UUID: 9c6f0876-5690-4391-a98c-0347d111257e.
+2024-12-06 05:38:48,295 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz.
+2024-12-06 05:38:48,295 - INFO - assuming fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz is an FCIDUMP file.
+2024-12-06 05:38:48,305 - INFO - number of entries in Hamiltonian_features.csv:  179
+2024-12-06 05:38:48,305 - INFO - instance_data_object_uuid 9c6f0876-5690-4391-a98c-0347d111257e is already in the feature database.  Skipping it!
+2024-12-06 05:38:48,305 - INFO - supporting data file UUID: 0be93350-ebd5-4fd0-bbbe-029a7cc7681b.
+2024-12-06 05:38:48,305 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk.
+2024-12-06 05:38:48,305 - INFO - assuming li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 05:38:48,305 - INFO - task UUID: 13b4bdcc-1cef-419a-92b1-156febff71d4...
+2024-12-06 05:38:48,306 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 05:38:48,307 - INFO - number of orbitals:  85
+2024-12-06 05:38:48,307 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-06 05:38:48,307 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 05:38:48,307 - INFO - moving on ...
+2024-12-06 05:38:48,307 - INFO - task UUID: d15db194-aa2d-4de9-8f86-fcffeb82f38b...
+2024-12-06 05:38:48,308 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 05:38:48,308 - INFO - attempting to process the Hamiltonian...
+2024-12-06 05:38:48,308 - INFO - number of supporting files: 2
+2024-12-06 05:38:48,308 - INFO - supporting data file UUID: 02d12f52-ff42-4adf-99b9-acada93cb96b.
+2024-12-06 05:38:48,308 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.gz.
+2024-12-06 05:38:48,308 - INFO - assuming fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.gz is an FCIDUMP file.
+2024-12-06 05:38:48,318 - INFO - number of entries in Hamiltonian_features.csv:  179
+2024-12-06 05:38:48,319 - INFO - instance_data_object_uuid 02d12f52-ff42-4adf-99b9-acada93cb96b is already in the feature database.  Skipping it!
+2024-12-06 05:38:48,319 - INFO - supporting data file UUID: 17337d1b-d2a5-4121-bf4a-d7236edd5c05.
+2024-12-06 05:38:48,319 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVTZ.17337d1b-d2a5-4121-bf4a-d7236edd5c05.chk.
+2024-12-06 05:38:48,319 - INFO - assuming li_h_cc-pVTZ.17337d1b-d2a5-4121-bf4a-d7236edd5c05.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 05:38:48,319 - INFO - parsing ../problem_instances/problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json
+2024-12-06 05:38:48,319 - INFO - problem_instance UUID: 11c8be98-d9c9-40ea-8d88-ea8c555028f6
+2024-12-06 05:38:48,319 - INFO - problem_instance short name: Mn_1
+2024-12-06 05:38:48,319 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 05:38:48,319 - INFO - task UUID: 9d82f7d4-165d-4499-8add-361a770d1d44...
+2024-12-06 05:38:48,320 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 05:38:48,321 - INFO - attempting to process the Hamiltonian...
+2024-12-06 05:38:48,321 - INFO - number of supporting files: 2
+2024-12-06 05:38:48,321 - INFO - supporting data file UUID: 51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.
+2024-12-06 05:38:48,321 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn1_vdz.51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.gz.
+2024-12-06 05:38:48,321 - INFO - assuming fcidump.Mn1_vdz.51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.gz is an FCIDUMP file.
+2024-12-06 05:38:48,331 - INFO - number of entries in Hamiltonian_features.csv:  179
+2024-12-06 05:38:48,332 - INFO - instance_data_object_uuid 51fac1c9-e29a-4033-b3d3-9cc37f64b4d4 is already in the feature database.  Skipping it!
+2024-12-06 05:38:48,332 - INFO - supporting data file UUID: d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.
+2024-12-06 05:38:48,332 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Mn1_vdz.d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.chk.
+2024-12-06 05:38:48,332 - INFO - assuming Mn1_vdz.d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 05:38:48,332 - INFO - task UUID: 29eecba9-3d4d-4672-8b19-475f53b2f1be...
+2024-12-06 05:38:48,333 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 05:38:48,333 - INFO - number of orbitals:  88
+2024-12-06 05:38:48,333 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-06 05:38:48,333 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 05:38:48,334 - INFO - moving on ...
+2024-12-06 05:38:48,334 - INFO - parsing ../problem_instances/problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json
+2024-12-06 05:38:48,334 - INFO - problem_instance UUID: 55d0ed82-0560-4448-8459-c2ba00654d9d
+2024-12-06 05:38:48,334 - INFO - problem_instance short name: FeO_0
+2024-12-06 05:38:48,334 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 05:38:48,334 - INFO - task UUID: b8344eb5-f574-4198-b917-8312240ba288...
+2024-12-06 05:38:48,335 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 05:38:48,335 - INFO - attempting to process the Hamiltonian...
+2024-12-06 05:38:48,335 - INFO - number of supporting files: 2
+2024-12-06 05:38:48,335 - INFO - supporting data file UUID: 3f1777dc-c493-4aa7-b3d1-6271d9bed459.
+2024-12-06 05:38:48,335 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.FeO_vdz.3f1777dc-c493-4aa7-b3d1-6271d9bed459.gz.
+2024-12-06 05:38:48,336 - INFO - assuming fcidump.FeO_vdz.3f1777dc-c493-4aa7-b3d1-6271d9bed459.gz is an FCIDUMP file.
+2024-12-06 05:38:48,347 - INFO - number of entries in Hamiltonian_features.csv:  179
+2024-12-06 05:38:48,347 - INFO - did NOT find instance_data_object_uuid 3f1777dc-c493-4aa7-b3d1-6271d9bed459 in database.
+2024-12-06 05:38:48,347 - INFO - Processing instance_data_object_uuid 3f1777dc-c493-4aa7-b3d1-6271d9bed459 ...
+2024-12-06 05:38:48,347 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.FeO_vdz.3f1777dc-c493-4aa7-b3d1-6271d9bed459.gz...
+2024-12-06 05:38:48,353 - INFO - Connected (version 2.0, client 0)
+2024-12-06 05:38:48,868 - INFO - Authentication (publickey) successful!
+2024-12-06 05:38:49,034 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-06 05:38:55,506 - INFO - [chan 0] sftp session closed.
+2024-12-06 05:38:55,506 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-06 05:38:55,506 - INFO - decompressing file fcidump.FeO_vdz.3f1777dc-c493-4aa7-b3d1-6271d9bed459.gz...
+2024-12-06 05:38:56,598 - INFO - this script has been running for 43.54 hours.
+2024-12-06 05:38:56,598 - INFO - ===============================================
+2024-12-06 05:38:56,598 - INFO - calculating Hamiltonian features...
+2024-12-06 05:38:56,598 - INFO - reading data from fcidump.FeO_vdz.3f1777dc-c493-4aa7-b3d1-6271d9bed459
+2024-12-06 05:39:05,659 - INFO - finished reading FCIDUMP data.
+2024-12-06 05:39:05,659 - INFO - data['NORB']: 76
+2024-12-06 05:39:05,659 - INFO - len(data['H1']): 76
+2024-12-06 05:39:05,659 - INFO - ao2mo.restore...
+2024-12-06 05:39:05,710 - INFO - done.
+2024-12-06 05:39:05,710 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-06 05:39:05,710 - INFO - done.
+2024-12-06 05:39:05,710 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-06 06:41:44,839 - INFO - done.
+2024-12-06 06:41:44,839 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-06 06:47:50,391 - INFO - done.
+2024-12-06 06:47:50,391 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-06 06:48:35,836 - INFO - done.
+2024-12-06 06:48:35,836 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-06 06:48:42,409 - INFO - done.
+2024-12-06 06:48:42,409 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-06 06:48:42,409 - INFO - done.
+2024-12-06 06:48:42,409 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-06 06:48:42,409 - INFO - done.
+2024-12-06 06:48:45,780 - INFO - Hamiltonian features calculation run time (seconds): 4189.181531
+2024-12-06 06:48:45,780 - INFO - wrote df_eigs to file: df_eigs.3f1777dc-c493-4aa7-b3d1-6271d9bed459.bin
+2024-12-06 06:48:45,780 - INFO - deleting file fcidump.FeO_vdz.3f1777dc-c493-4aa7-b3d1-6271d9bed459.
+2024-12-06 06:48:45,804 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-06 06:48:45,811 - INFO - this script has been running for 44.70 hours.
+2024-12-06 06:48:45,812 - INFO - supporting data file UUID: 8bb3298d-0a60-4249-bfc5-94f399fbd522.
+2024-12-06 06:48:45,812 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/FeO_vdz.8bb3298d-0a60-4249-bfc5-94f399fbd522.chk.
+2024-12-06 06:48:45,812 - INFO - assuming FeO_vdz.8bb3298d-0a60-4249-bfc5-94f399fbd522.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 06:48:45,812 - INFO - parsing ../problem_instances/problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json
+2024-12-06 06:48:45,812 - INFO - problem_instance UUID: 0ca102a7-dad4-4d42-8c73-9acfa45378d7
+2024-12-06 06:48:45,812 - INFO - problem_instance short name: c2_h2_0
+2024-12-06 06:48:45,812 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 06:48:45,812 - INFO - task UUID: 2761e36e-f001-42af-8086-f507b5643ec8...
+2024-12-06 06:48:45,813 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 06:48:45,813 - INFO - attempting to process the Hamiltonian...
+2024-12-06 06:48:45,814 - INFO - number of supporting files: 2
+2024-12-06 06:48:45,814 - INFO - supporting data file UUID: 5b507b3d-b6fc-4e13-9586-06113819d99f.
+2024-12-06 06:48:45,814 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz.
+2024-12-06 06:48:45,814 - INFO - assuming fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz is an FCIDUMP file.
+2024-12-06 06:48:45,824 - INFO - number of entries in Hamiltonian_features.csv:  180
+2024-12-06 06:48:45,825 - INFO - instance_data_object_uuid 5b507b3d-b6fc-4e13-9586-06113819d99f is already in the feature database.  Skipping it!
+2024-12-06 06:48:45,825 - INFO - supporting data file UUID: 7d37092e-ec2a-4cc0-b18a-211e358f2a3d.
+2024-12-06 06:48:45,825 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk.
+2024-12-06 06:48:45,825 - INFO - assuming c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 06:48:45,825 - INFO - task UUID: b1352b0c-aa96-4f58-a0e2-356d3c43c8a1...
+2024-12-06 06:48:45,826 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 06:48:45,826 - INFO - number of orbitals:  88
+2024-12-06 06:48:45,826 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-06 06:48:45,826 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 06:48:45,826 - INFO - moving on ...
+2024-12-06 06:48:45,826 - INFO - parsing ../problem_instances/problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json
+2024-12-06 06:48:45,826 - INFO - problem_instance UUID: 9fbd9b4c-5ea9-4095-af7b-7d4491399e42
+2024-12-06 06:48:45,826 - INFO - problem_instance short name: c2_h4_0
+2024-12-06 06:48:45,827 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 06:48:45,827 - INFO - task UUID: 26423f2e-e3e1-4bbb-b2ff-52bdae87d65b...
+2024-12-06 06:48:45,828 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 06:48:45,828 - INFO - attempting to process the Hamiltonian...
+2024-12-06 06:48:45,828 - INFO - number of supporting files: 2
+2024-12-06 06:48:45,828 - INFO - supporting data file UUID: 40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.
+2024-12-06 06:48:45,828 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h4_cc-pVDZ.40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.gz.
+2024-12-06 06:48:45,828 - INFO - assuming fcidump.c2_h4_cc-pVDZ.40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.gz is an FCIDUMP file.
+2024-12-06 06:48:45,839 - INFO - number of entries in Hamiltonian_features.csv:  180
+2024-12-06 06:48:45,839 - INFO - instance_data_object_uuid 40035d66-75b8-4b6e-95e5-8b1a3ff1a61d is already in the feature database.  Skipping it!
+2024-12-06 06:48:45,839 - INFO - supporting data file UUID: f563c847-e680-4452-8320-aa3b4e8aa3b7.
+2024-12-06 06:48:45,839 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h4_cc-pVDZ.f563c847-e680-4452-8320-aa3b4e8aa3b7.chk.
+2024-12-06 06:48:45,839 - INFO - assuming c2_h4_cc-pVDZ.f563c847-e680-4452-8320-aa3b4e8aa3b7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 06:48:45,839 - INFO - task UUID: 9757b7c2-d420-4ebb-8da7-38238951a5ca...
+2024-12-06 06:48:45,840 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 06:48:45,841 - INFO - number of orbitals:  116
+2024-12-06 06:48:45,841 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-06 06:48:45,841 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 06:48:45,841 - INFO - moving on ...
+2024-12-06 06:48:45,841 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
+2024-12-06 06:48:45,841 - INFO - problem_instance UUID: 3aaf0bb4-b412-4746-922a-c380b4024d00
+2024-12-06 06:48:45,841 - INFO - problem_instance short name: planted_solution_0007
+2024-12-06 06:48:45,841 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 06:48:45,841 - INFO - task UUID: d3c058ec-9b13-4a9a-aba0-d3f19091c47b...
+2024-12-06 06:48:45,842 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 06:48:45,842 - INFO - attempting to process the Hamiltonian...
+2024-12-06 06:48:45,842 - INFO - number of supporting files: 1
+2024-12-06 06:48:45,842 - INFO - supporting data file UUID: c594d63e-29c7-462a-b385-f70c6d7d8350.
+2024-12-06 06:48:45,842 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz.
+2024-12-06 06:48:45,842 - INFO - assuming fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz is an FCIDUMP file.
+2024-12-06 06:48:45,853 - INFO - number of entries in Hamiltonian_features.csv:  180
+2024-12-06 06:48:45,853 - INFO - instance_data_object_uuid c594d63e-29c7-462a-b385-f70c6d7d8350 is already in the feature database.  Skipping it!
+2024-12-06 06:48:45,854 - INFO - parsing ../problem_instances/problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json
+2024-12-06 06:48:45,854 - INFO - problem_instance UUID: 0b91f99e-8de5-415d-a78e-f80e45d621ca
+2024-12-06 06:48:45,854 - INFO - problem_instance short name: TiO_0
+2024-12-06 06:48:45,854 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 06:48:45,854 - INFO - task UUID: 84aa9e2d-18e6-4689-9274-28e89ef44080...
+2024-12-06 06:48:45,855 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 06:48:45,855 - INFO - attempting to process the Hamiltonian...
+2024-12-06 06:48:45,855 - INFO - number of supporting files: 2
+2024-12-06 06:48:45,855 - INFO - supporting data file UUID: 98719f34-8ba8-4557-a9fd-b28a84fe7dd1.
+2024-12-06 06:48:45,855 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.TiO_vdz.98719f34-8ba8-4557-a9fd-b28a84fe7dd1.gz.
+2024-12-06 06:48:45,855 - INFO - assuming fcidump.TiO_vdz.98719f34-8ba8-4557-a9fd-b28a84fe7dd1.gz is an FCIDUMP file.
+2024-12-06 06:48:45,866 - INFO - number of entries in Hamiltonian_features.csv:  180
+2024-12-06 06:48:45,866 - INFO - did NOT find instance_data_object_uuid 98719f34-8ba8-4557-a9fd-b28a84fe7dd1 in database.
+2024-12-06 06:48:45,866 - INFO - Processing instance_data_object_uuid 98719f34-8ba8-4557-a9fd-b28a84fe7dd1 ...
+2024-12-06 06:48:45,866 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.TiO_vdz.98719f34-8ba8-4557-a9fd-b28a84fe7dd1.gz...
+2024-12-06 06:48:45,872 - INFO - Connected (version 2.0, client 0)
+2024-12-06 06:48:46,395 - INFO - Authentication (publickey) successful!
+2024-12-06 06:48:46,417 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-06 06:48:55,219 - INFO - [chan 0] sftp session closed.
+2024-12-06 06:48:55,219 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-06 06:48:55,219 - INFO - decompressing file fcidump.TiO_vdz.98719f34-8ba8-4557-a9fd-b28a84fe7dd1.gz...
+2024-12-06 06:48:56,397 - INFO - this script has been running for 44.71 hours.
+2024-12-06 06:48:56,397 - INFO - ===============================================
+2024-12-06 06:48:56,397 - INFO - calculating Hamiltonian features...
+2024-12-06 06:48:56,397 - INFO - reading data from fcidump.TiO_vdz.98719f34-8ba8-4557-a9fd-b28a84fe7dd1
+2024-12-06 06:49:06,425 - INFO - finished reading FCIDUMP data.
+2024-12-06 06:49:06,425 - INFO - data['NORB']: 76
+2024-12-06 06:49:06,425 - INFO - len(data['H1']): 76
+2024-12-06 06:49:06,425 - INFO - ao2mo.restore...
+2024-12-06 06:49:06,474 - INFO - done.
+2024-12-06 06:49:06,474 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-06 06:49:06,474 - INFO - done.
+2024-12-06 06:49:06,474 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-06 07:56:47,089 - INFO - done.
+2024-12-06 07:56:47,089 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-06 08:02:51,887 - INFO - done.
+2024-12-06 08:02:51,888 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-06 08:03:30,430 - INFO - done.
+2024-12-06 08:03:30,430 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-06 08:03:36,771 - INFO - done.
+2024-12-06 08:03:36,771 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-06 08:03:36,772 - INFO - done.
+2024-12-06 08:03:36,772 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-06 08:03:36,772 - INFO - done.
+2024-12-06 08:03:40,277 - INFO - Hamiltonian features calculation run time (seconds): 4483.879868
+2024-12-06 08:03:40,278 - INFO - wrote df_eigs to file: df_eigs.98719f34-8ba8-4557-a9fd-b28a84fe7dd1.bin
+2024-12-06 08:03:40,278 - INFO - deleting file fcidump.TiO_vdz.98719f34-8ba8-4557-a9fd-b28a84fe7dd1.
+2024-12-06 08:03:40,305 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-06 08:03:40,313 - INFO - this script has been running for 45.95 hours.
+2024-12-06 08:03:40,313 - INFO - supporting data file UUID: bee1776c-8031-4f23-a403-4475699e873f.
+2024-12-06 08:03:40,313 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/TiO_vdz.bee1776c-8031-4f23-a403-4475699e873f.chk.
+2024-12-06 08:03:40,313 - INFO - assuming TiO_vdz.bee1776c-8031-4f23-a403-4475699e873f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 08:03:40,313 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
+2024-12-06 08:03:40,314 - INFO - problem_instance UUID: 00043d56-ed63-4266-907c-99c95c51b9db
+2024-12-06 08:03:40,314 - INFO - problem_instance short name: planted_solution_0002
+2024-12-06 08:03:40,314 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 08:03:40,314 - INFO - task UUID: 0deae366-42de-4081-914d-db85c6b47168...
+2024-12-06 08:03:40,315 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,316 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:03:40,316 - INFO - number of supporting files: 1
+2024-12-06 08:03:40,316 - INFO - supporting data file UUID: 16f9288f-be7e-4f8a-ab09-0153263f83c7.
+2024-12-06 08:03:40,316 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0002.16f9288f-be7e-4f8a-ab09-0153263f83c7.gz.
+2024-12-06 08:03:40,316 - INFO - assuming fcidump.planted_solution_0002.16f9288f-be7e-4f8a-ab09-0153263f83c7.gz is an FCIDUMP file.
+2024-12-06 08:03:40,328 - INFO - number of entries in Hamiltonian_features.csv:  181
+2024-12-06 08:03:40,328 - INFO - instance_data_object_uuid 16f9288f-be7e-4f8a-ab09-0153263f83c7 is already in the feature database.  Skipping it!
+2024-12-06 08:03:40,328 - INFO - parsing ../problem_instances/problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json
+2024-12-06 08:03:40,328 - INFO - problem_instance UUID: 1448d27d-bfa9-470f-a6c8-864a295b66f4
+2024-12-06 08:03:40,328 - INFO - problem_instance short name: Cu_0
+2024-12-06 08:03:40,328 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 08:03:40,328 - INFO - task UUID: 7f0518e8-e2c8-4912-8268-4de4cd504084...
+2024-12-06 08:03:40,330 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,330 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:03:40,330 - INFO - number of supporting files: 2
+2024-12-06 08:03:40,330 - INFO - supporting data file UUID: 48434e2f-f09e-474e-b98c-af180386a258.
+2024-12-06 08:03:40,330 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu0_vdz.48434e2f-f09e-474e-b98c-af180386a258.gz.
+2024-12-06 08:03:40,331 - INFO - assuming fcidump.Cu0_vdz.48434e2f-f09e-474e-b98c-af180386a258.gz is an FCIDUMP file.
+2024-12-06 08:03:40,342 - INFO - number of entries in Hamiltonian_features.csv:  181
+2024-12-06 08:03:40,342 - INFO - instance_data_object_uuid 48434e2f-f09e-474e-b98c-af180386a258 is already in the feature database.  Skipping it!
+2024-12-06 08:03:40,342 - INFO - supporting data file UUID: 08885387-3319-4489-9487-56a333abf06b.
+2024-12-06 08:03:40,342 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cu0_vdz.08885387-3319-4489-9487-56a333abf06b.chk.
+2024-12-06 08:03:40,342 - INFO - assuming Cu0_vdz.08885387-3319-4489-9487-56a333abf06b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 08:03:40,342 - INFO - task UUID: 0f5171c4-cf55-4a82-99a2-c72edebce9c9...
+2024-12-06 08:03:40,344 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,344 - INFO - number of orbitals:  88
+2024-12-06 08:03:40,344 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-06 08:03:40,344 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 08:03:40,344 - INFO - moving on ...
+2024-12-06 08:03:40,344 - INFO - parsing ../problem_instances/problem_instance.ozone.9560107e-f1ad-4480-aa51-ef03edda6e19.json
+2024-12-06 08:03:40,344 - INFO - problem_instance UUID: 9560107e-f1ad-4480-aa51-ef03edda6e19
+2024-12-06 08:03:40,344 - INFO - problem_instance short name: ozone
+2024-12-06 08:03:40,344 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-06 08:03:40,344 - INFO - task UUID: 881f5275-83eb-470c-80fe-eebb7ced30e9...
+2024-12-06 08:03:40,344 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 08:03:40,345 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 08:03:40,345 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 08:03:40,346 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,346 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:03:40,346 - INFO - number of supporting files: 1
+2024-12-06 08:03:40,347 - INFO - supporting data file UUID: b0c72570-cf06-4ecc-ae64-52a65720c849.
+2024-12-06 08:03:40,347 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_cc-pvdz.b0c72570-cf06-4ecc-ae64-52a65720c849.gz.
+2024-12-06 08:03:40,347 - INFO - assuming FCIDUMP_g_ring_b_cc-pvdz.b0c72570-cf06-4ecc-ae64-52a65720c849.gz is an FCIDUMP file.
+2024-12-06 08:03:40,358 - INFO - number of entries in Hamiltonian_features.csv:  181
+2024-12-06 08:03:40,358 - INFO - instance_data_object_uuid b0c72570-cf06-4ecc-ae64-52a65720c849 is already in the feature database.  Skipping it!
+2024-12-06 08:03:40,358 - INFO - task UUID: e0de65ed-e45e-46e0-a57b-c6ad4efbdafe...
+2024-12-06 08:03:40,358 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 08:03:40,359 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 08:03:40,359 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 08:03:40,360 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,360 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:03:40,360 - INFO - number of supporting files: 1
+2024-12-06 08:03:40,360 - INFO - supporting data file UUID: 598f7475-c056-4a46-8d20-5159c73e5d02.
+2024-12-06 08:03:40,361 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz.
+2024-12-06 08:03:40,361 - INFO - assuming FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz is an FCIDUMP file.
+2024-12-06 08:03:40,372 - INFO - number of entries in Hamiltonian_features.csv:  181
+2024-12-06 08:03:40,372 - INFO - instance_data_object_uuid 598f7475-c056-4a46-8d20-5159c73e5d02 is already in the feature database.  Skipping it!
+2024-12-06 08:03:40,372 - INFO - task UUID: 6918e02b-1e04-40bf-a800-1c9ed100d261...
+2024-12-06 08:03:40,372 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 08:03:40,372 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 08:03:40,372 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 08:03:40,373 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,374 - INFO - number of orbitals:  90
+2024-12-06 08:03:40,374 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-06 08:03:40,374 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 08:03:40,374 - INFO - moving on ...
+2024-12-06 08:03:40,374 - INFO - task UUID: a2ad41b8-37bb-44e1-be3e-df1052952e9c...
+2024-12-06 08:03:40,374 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 08:03:40,374 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 08:03:40,375 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 08:03:40,376 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,376 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:03:40,376 - INFO - number of supporting files: 1
+2024-12-06 08:03:40,376 - INFO - supporting data file UUID: 1a42101c-3c00-4105-8ed3-9275bf0d18db.
+2024-12-06 08:03:40,376 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_cc-pvdz.1a42101c-3c00-4105-8ed3-9275bf0d18db.gz.
+2024-12-06 08:03:40,376 - INFO - assuming FCIDUMP_g_bent_b_cc-pvdz.1a42101c-3c00-4105-8ed3-9275bf0d18db.gz is an FCIDUMP file.
+2024-12-06 08:03:40,387 - INFO - number of entries in Hamiltonian_features.csv:  181
+2024-12-06 08:03:40,388 - INFO - instance_data_object_uuid 1a42101c-3c00-4105-8ed3-9275bf0d18db is already in the feature database.  Skipping it!
+2024-12-06 08:03:40,388 - INFO - task UUID: b4968ccd-6711-4173-8f80-f16094b3e0cd...
+2024-12-06 08:03:40,388 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 08:03:40,388 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 08:03:40,388 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 08:03:40,389 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,390 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:03:40,390 - INFO - number of supporting files: 1
+2024-12-06 08:03:40,390 - INFO - supporting data file UUID: 93698b08-3188-4961-b551-50ac2c1e62b3.
+2024-12-06 08:03:40,390 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz.
+2024-12-06 08:03:40,390 - INFO - assuming FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz is an FCIDUMP file.
+2024-12-06 08:03:40,401 - INFO - number of entries in Hamiltonian_features.csv:  181
+2024-12-06 08:03:40,402 - INFO - instance_data_object_uuid 93698b08-3188-4961-b551-50ac2c1e62b3 is already in the feature database.  Skipping it!
+2024-12-06 08:03:40,402 - INFO - task UUID: ee2925f1-a302-4c21-b33c-5cb30b10270f...
+2024-12-06 08:03:40,402 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 08:03:40,402 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 08:03:40,402 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 08:03:40,403 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,404 - INFO - number of orbitals:  90
+2024-12-06 08:03:40,404 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-06 08:03:40,404 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 08:03:40,404 - INFO - moving on ...
+2024-12-06 08:03:40,404 - INFO - parsing ../problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json
+2024-12-06 08:03:40,404 - INFO - problem_instance UUID: edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76
+2024-12-06 08:03:40,404 - INFO - problem_instance short name: na2_0
+2024-12-06 08:03:40,404 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 08:03:40,404 - INFO - task UUID: 4fb7e994-8e7a-4acd-86d4-bb52db824cfc...
+2024-12-06 08:03:40,405 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,406 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:03:40,406 - INFO - number of supporting files: 2
+2024-12-06 08:03:40,406 - INFO - supporting data file UUID: 4ceb8edc-937e-4cb6-9e42-51b6760b2557.
+2024-12-06 08:03:40,406 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz.
+2024-12-06 08:03:40,406 - INFO - assuming fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz is an FCIDUMP file.
+2024-12-06 08:03:40,416 - INFO - number of entries in Hamiltonian_features.csv:  181
+2024-12-06 08:03:40,417 - INFO - instance_data_object_uuid 4ceb8edc-937e-4cb6-9e42-51b6760b2557 is already in the feature database.  Skipping it!
+2024-12-06 08:03:40,417 - INFO - supporting data file UUID: 2014a3d7-1779-4d85-810f-ab908557987f.
+2024-12-06 08:03:40,417 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk.
+2024-12-06 08:03:40,417 - INFO - assuming na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 08:03:40,417 - INFO - task UUID: f96de7fe-5c88-4083-8c48-72bc094cccfd...
+2024-12-06 08:03:40,418 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,419 - INFO - number of orbitals:  118
+2024-12-06 08:03:40,419 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-06 08:03:40,419 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 08:03:40,419 - INFO - moving on ...
+2024-12-06 08:03:40,419 - INFO - task UUID: 620e9ff4-07bf-4767-9237-d39aa659b8e5...
+2024-12-06 08:03:40,420 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,420 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:03:40,420 - INFO - number of supporting files: 2
+2024-12-06 08:03:40,420 - INFO - supporting data file UUID: c288da42-cf53-4437-a310-24bf3e35e008.
+2024-12-06 08:03:40,420 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na2_cc-pVTZ.c288da42-cf53-4437-a310-24bf3e35e008.gz.
+2024-12-06 08:03:40,420 - INFO - assuming fcidump.na2_cc-pVTZ.c288da42-cf53-4437-a310-24bf3e35e008.gz is an FCIDUMP file.
+2024-12-06 08:03:40,431 - INFO - number of entries in Hamiltonian_features.csv:  181
+2024-12-06 08:03:40,431 - INFO - instance_data_object_uuid c288da42-cf53-4437-a310-24bf3e35e008 is already in the feature database.  Skipping it!
+2024-12-06 08:03:40,431 - INFO - supporting data file UUID: 74e99e36-315d-4e29-a4c9-2ae0b1c932d6.
+2024-12-06 08:03:40,431 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na2_cc-pVTZ.74e99e36-315d-4e29-a4c9-2ae0b1c932d6.chk.
+2024-12-06 08:03:40,431 - INFO - assuming na2_cc-pVTZ.74e99e36-315d-4e29-a4c9-2ae0b1c932d6.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 08:03:40,431 - INFO - parsing ../problem_instances/problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json
+2024-12-06 08:03:40,432 - INFO - problem_instance UUID: 25fd617b-8e7f-4422-9e97-cc3f6b0d3876
+2024-12-06 08:03:40,432 - INFO - problem_instance short name: h2_c_o_0
+2024-12-06 08:03:40,432 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 08:03:40,432 - INFO - task UUID: d58cb72b-e144-4164-aec0-309aaef6394c...
+2024-12-06 08:03:40,433 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,433 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:03:40,433 - INFO - number of supporting files: 2
+2024-12-06 08:03:40,433 - INFO - supporting data file UUID: d3d8851e-f3df-490c-975a-467933bd9fa1.
+2024-12-06 08:03:40,433 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz.
+2024-12-06 08:03:40,433 - INFO - assuming fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz is an FCIDUMP file.
+2024-12-06 08:03:40,445 - INFO - number of entries in Hamiltonian_features.csv:  181
+2024-12-06 08:03:40,445 - INFO - instance_data_object_uuid d3d8851e-f3df-490c-975a-467933bd9fa1 is already in the feature database.  Skipping it!
+2024-12-06 08:03:40,445 - INFO - supporting data file UUID: 25a78420-0b29-4de5-acdc-104aa0f0b9fb.
+2024-12-06 08:03:40,445 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk.
+2024-12-06 08:03:40,445 - INFO - assuming h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 08:03:40,446 - INFO - task UUID: ed09e1bf-40f3-4bf0-b9c7-7bb1990c5cae...
+2024-12-06 08:03:40,447 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,447 - INFO - number of orbitals:  88
+2024-12-06 08:03:40,447 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-06 08:03:40,447 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 08:03:40,447 - INFO - moving on ...
+2024-12-06 08:03:40,447 - INFO - parsing ../problem_instances/problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json
+2024-12-06 08:03:40,448 - INFO - problem_instance UUID: 586ce6a9-1876-459e-9b6c-be8bb1c4d1a5
+2024-12-06 08:03:40,448 - INFO - problem_instance short name: h_cl_0
+2024-12-06 08:03:40,448 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 08:03:40,448 - INFO - task UUID: fa3bc2a8-8067-4088-909a-2ddfa655ebfb...
+2024-12-06 08:03:40,449 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,449 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:03:40,449 - INFO - number of supporting files: 2
+2024-12-06 08:03:40,449 - INFO - supporting data file UUID: 5373214f-f344-4bdb-8840-5acf3b4c07c2.
+2024-12-06 08:03:40,449 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz.
+2024-12-06 08:03:40,449 - INFO - assuming fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz is an FCIDUMP file.
+2024-12-06 08:03:40,461 - INFO - number of entries in Hamiltonian_features.csv:  181
+2024-12-06 08:03:40,461 - INFO - instance_data_object_uuid 5373214f-f344-4bdb-8840-5acf3b4c07c2 is already in the feature database.  Skipping it!
+2024-12-06 08:03:40,461 - INFO - supporting data file UUID: 9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.
+2024-12-06 08:03:40,461 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk.
+2024-12-06 08:03:40,461 - INFO - assuming h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 08:03:40,461 - INFO - task UUID: 8f39fc4f-91dc-4f67-ab5c-00e8ffc866c4...
+2024-12-06 08:03:40,462 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,463 - INFO - number of orbitals:  89
+2024-12-06 08:03:40,463 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-06 08:03:40,463 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 08:03:40,463 - INFO - moving on ...
+2024-12-06 08:03:40,463 - INFO - task UUID: f0637f33-3c53-4f01-8cf7-cfd9c6f39a51...
+2024-12-06 08:03:40,464 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,464 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:03:40,464 - INFO - number of supporting files: 2
+2024-12-06 08:03:40,464 - INFO - supporting data file UUID: 9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.
+2024-12-06 08:03:40,464 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVTZ.9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.gz.
+2024-12-06 08:03:40,464 - INFO - assuming fcidump.h_cl_cc-pVTZ.9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.gz is an FCIDUMP file.
+2024-12-06 08:03:40,475 - INFO - number of entries in Hamiltonian_features.csv:  181
+2024-12-06 08:03:40,475 - INFO - instance_data_object_uuid 9ef07114-7e1a-4eba-a9ac-2c71c5fd518a is already in the feature database.  Skipping it!
+2024-12-06 08:03:40,476 - INFO - supporting data file UUID: 438599fa-dfe3-43b1-b0d9-e3d94412d2bb.
+2024-12-06 08:03:40,476 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVTZ.438599fa-dfe3-43b1-b0d9-e3d94412d2bb.chk.
+2024-12-06 08:03:40,476 - INFO - assuming h_cl_cc-pVTZ.438599fa-dfe3-43b1-b0d9-e3d94412d2bb.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 08:03:40,476 - INFO - parsing ../problem_instances/problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
+2024-12-06 08:03:40,476 - INFO - problem_instance UUID: 8a3787cc-d3d0-42a8-d9a9-7de2aed45208
+2024-12-06 08:03:40,476 - INFO - problem_instance short name: mo_n2_pincer
+2024-12-06 08:03:40,476 - INFO - contains 16 associated tasks (Hamiltonians).
+2024-12-06 08:03:40,476 - INFO - task UUID: aaae8d93-cb88-41ee-8f11-c70cc9b0d7fb...
+2024-12-06 08:03:40,476 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 08:03:40,476 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 08:03:40,476 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 08:03:40,478 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,478 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:03:40,478 - INFO - number of supporting files: 1
+2024-12-06 08:03:40,478 - INFO - supporting data file UUID: 4476d0ff-9618-4774-9619-e3f223249cea.
+2024-12-06 08:03:40,478 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.16_ts_1over4a_noncan_0.2_new.4476d0ff-9618-4774-9619-e3f223249cea.gz.
+2024-12-06 08:03:40,479 - INFO - assuming fcidump.16_ts_1over4a_noncan_0.2_new.4476d0ff-9618-4774-9619-e3f223249cea.gz is an FCIDUMP file.
+2024-12-06 08:03:40,490 - INFO - number of entries in Hamiltonian_features.csv:  181
+2024-12-06 08:03:40,490 - INFO - instance_data_object_uuid 4476d0ff-9618-4774-9619-e3f223249cea is already in the feature database.  Skipping it!
+2024-12-06 08:03:40,490 - INFO - task UUID: 5547bb48-fac6-4426-91ad-c4853ce421aa...
+2024-12-06 08:03:40,490 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 08:03:40,490 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 08:03:40,490 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 08:03:40,492 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,492 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:03:40,492 - INFO - number of supporting files: 1
+2024-12-06 08:03:40,492 - INFO - supporting data file UUID: d74d0c01-8507-445b-bec1-f02bafbbfaab.
+2024-12-06 08:03:40,492 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.17_ts_1over4a_noncan_0.2_new.d74d0c01-8507-445b-bec1-f02bafbbfaab.gz.
+2024-12-06 08:03:40,493 - INFO - assuming fcidump.17_ts_1over4a_noncan_0.2_new.d74d0c01-8507-445b-bec1-f02bafbbfaab.gz is an FCIDUMP file.
+2024-12-06 08:03:40,504 - INFO - number of entries in Hamiltonian_features.csv:  181
+2024-12-06 08:03:40,504 - INFO - instance_data_object_uuid d74d0c01-8507-445b-bec1-f02bafbbfaab is already in the feature database.  Skipping it!
+2024-12-06 08:03:40,504 - INFO - task UUID: db75bf65-181b-40c2-b978-26453437c2b0...
+2024-12-06 08:03:40,505 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 08:03:40,505 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 08:03:40,505 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 08:03:40,506 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,507 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:03:40,507 - INFO - number of supporting files: 1
+2024-12-06 08:03:40,507 - INFO - supporting data file UUID: f6516937-6182-4dae-a39c-f94c0d72bf70.
+2024-12-06 08:03:40,507 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.18_I_noncan_0.2_new.f6516937-6182-4dae-a39c-f94c0d72bf70.gz.
+2024-12-06 08:03:40,507 - INFO - assuming fcidump.18_I_noncan_0.2_new.f6516937-6182-4dae-a39c-f94c0d72bf70.gz is an FCIDUMP file.
+2024-12-06 08:03:40,518 - INFO - number of entries in Hamiltonian_features.csv:  181
+2024-12-06 08:03:40,519 - INFO - instance_data_object_uuid f6516937-6182-4dae-a39c-f94c0d72bf70 is already in the feature database.  Skipping it!
+2024-12-06 08:03:40,519 - INFO - task UUID: ab482d50-9a85-48d9-aa17-83dcbb38614b...
+2024-12-06 08:03:40,519 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 08:03:40,519 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 08:03:40,519 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 08:03:40,520 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,521 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:03:40,521 - INFO - number of supporting files: 1
+2024-12-06 08:03:40,521 - INFO - supporting data file UUID: 53abfc75-37a3-440c-a023-6e4cbffecd6a.
+2024-12-06 08:03:40,521 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.19_I_noncan_0.2_new.53abfc75-37a3-440c-a023-6e4cbffecd6a.gz.
+2024-12-06 08:03:40,521 - INFO - assuming fcidump.19_I_noncan_0.2_new.53abfc75-37a3-440c-a023-6e4cbffecd6a.gz is an FCIDUMP file.
+2024-12-06 08:03:40,533 - INFO - number of entries in Hamiltonian_features.csv:  181
+2024-12-06 08:03:40,533 - INFO - instance_data_object_uuid 53abfc75-37a3-440c-a023-6e4cbffecd6a is already in the feature database.  Skipping it!
+2024-12-06 08:03:40,533 - INFO - task UUID: b628f4be-582f-4f23-96eb-c8b9e0005e4a...
+2024-12-06 08:03:40,533 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 08:03:40,533 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 08:03:40,533 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 08:03:40,534 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,535 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:03:40,535 - INFO - number of supporting files: 1
+2024-12-06 08:03:40,535 - INFO - supporting data file UUID: 3527a125-6e74-4df9-a9ac-ebba7d8b84ff.
+2024-12-06 08:03:40,535 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz.
+2024-12-06 08:03:40,535 - INFO - assuming fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz is an FCIDUMP file.
+2024-12-06 08:03:40,547 - INFO - number of entries in Hamiltonian_features.csv:  181
+2024-12-06 08:03:40,547 - INFO - instance_data_object_uuid 3527a125-6e74-4df9-a9ac-ebba7d8b84ff is already in the feature database.  Skipping it!
+2024-12-06 08:03:40,547 - INFO - task UUID: c436c481-00d1-49ec-8d0e-0a5e83a8df19...
+2024-12-06 08:03:40,547 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 08:03:40,547 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 08:03:40,547 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 08:03:40,549 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,549 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:03:40,549 - INFO - number of supporting files: 1
+2024-12-06 08:03:40,549 - INFO - supporting data file UUID: 7fc6d81a-8e1c-436f-ade2-93aed1dfee42.
+2024-12-06 08:03:40,549 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz.
+2024-12-06 08:03:40,550 - INFO - assuming fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz is an FCIDUMP file.
+2024-12-06 08:03:40,560 - INFO - number of entries in Hamiltonian_features.csv:  181
+2024-12-06 08:03:40,561 - INFO - instance_data_object_uuid 7fc6d81a-8e1c-436f-ade2-93aed1dfee42 is already in the feature database.  Skipping it!
+2024-12-06 08:03:40,561 - INFO - task UUID: 349e9cbe-d675-411f-b6b8-be846c27902c...
+2024-12-06 08:03:40,561 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 08:03:40,561 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 08:03:40,561 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 08:03:40,562 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,563 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:03:40,563 - INFO - number of supporting files: 1
+2024-12-06 08:03:40,563 - INFO - supporting data file UUID: 2e1dab84-5b1a-4521-8d36-78117ab88bbd.
+2024-12-06 08:03:40,563 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.22_pc-_noncan_0.2_new.2e1dab84-5b1a-4521-8d36-78117ab88bbd.gz.
+2024-12-06 08:03:40,563 - INFO - assuming fcidump.22_pc-_noncan_0.2_new.2e1dab84-5b1a-4521-8d36-78117ab88bbd.gz is an FCIDUMP file.
+2024-12-06 08:03:40,574 - INFO - number of entries in Hamiltonian_features.csv:  181
+2024-12-06 08:03:40,574 - INFO - instance_data_object_uuid 2e1dab84-5b1a-4521-8d36-78117ab88bbd is already in the feature database.  Skipping it!
+2024-12-06 08:03:40,574 - INFO - task UUID: 3eccbccf-e84a-44b9-b775-cef772cd84f0...
+2024-12-06 08:03:40,574 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 08:03:40,574 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 08:03:40,574 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 08:03:40,576 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,576 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:03:40,576 - INFO - number of supporting files: 1
+2024-12-06 08:03:40,576 - INFO - supporting data file UUID: 21b0efe8-adc7-44c2-ac49-671cc4b4a1ee.
+2024-12-06 08:03:40,576 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.23_pc-_noncan_0.2_new.21b0efe8-adc7-44c2-ac49-671cc4b4a1ee.gz.
+2024-12-06 08:03:40,576 - INFO - assuming fcidump.23_pc-_noncan_0.2_new.21b0efe8-adc7-44c2-ac49-671cc4b4a1ee.gz is an FCIDUMP file.
+2024-12-06 08:03:40,588 - INFO - number of entries in Hamiltonian_features.csv:  181
+2024-12-06 08:03:40,588 - INFO - instance_data_object_uuid 21b0efe8-adc7-44c2-ac49-671cc4b4a1ee is already in the feature database.  Skipping it!
+2024-12-06 08:03:40,588 - INFO - task UUID: 4c240146-6b8b-4fa5-88e4-41cbd39c8ac3...
+2024-12-06 08:03:40,588 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 08:03:40,588 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 08:03:40,588 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 08:03:40,589 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,590 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:03:40,590 - INFO - number of supporting files: 1
+2024-12-06 08:03:40,590 - INFO - supporting data file UUID: b96f67e6-fafe-4ccd-ac6f-67afb52f3835.
+2024-12-06 08:03:40,590 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz.
+2024-12-06 08:03:40,590 - INFO - assuming fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz is an FCIDUMP file.
+2024-12-06 08:03:40,601 - INFO - number of entries in Hamiltonian_features.csv:  181
+2024-12-06 08:03:40,602 - INFO - instance_data_object_uuid b96f67e6-fafe-4ccd-ac6f-67afb52f3835 is already in the feature database.  Skipping it!
+2024-12-06 08:03:40,602 - INFO - task UUID: c582e543-075c-4fa1-b189-5e7455286d82...
+2024-12-06 08:03:40,602 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 08:03:40,602 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 08:03:40,602 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 08:03:40,603 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,604 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:03:40,604 - INFO - number of supporting files: 1
+2024-12-06 08:03:40,604 - INFO - supporting data file UUID: 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.
+2024-12-06 08:03:40,604 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz.
+2024-12-06 08:03:40,604 - INFO - assuming fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz is an FCIDUMP file.
+2024-12-06 08:03:40,615 - INFO - number of entries in Hamiltonian_features.csv:  181
+2024-12-06 08:03:40,615 - INFO - instance_data_object_uuid 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4 is already in the feature database.  Skipping it!
+2024-12-06 08:03:40,615 - INFO - task UUID: 3fa3940d-8a68-44ae-9223-7346404651e6...
+2024-12-06 08:03:40,615 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 08:03:40,616 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 08:03:40,616 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 08:03:40,617 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,618 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:03:40,618 - INFO - number of supporting files: 1
+2024-12-06 08:03:40,618 - INFO - supporting data file UUID: bed1771c-394c-44e6-93e3-ca41732326d2.
+2024-12-06 08:03:40,618 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz.
+2024-12-06 08:03:40,618 - INFO - assuming fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz is an FCIDUMP file.
+2024-12-06 08:03:40,629 - INFO - number of entries in Hamiltonian_features.csv:  181
+2024-12-06 08:03:40,629 - INFO - instance_data_object_uuid bed1771c-394c-44e6-93e3-ca41732326d2 is already in the feature database.  Skipping it!
+2024-12-06 08:03:40,629 - INFO - task UUID: eadd62e9-ee3d-4193-94de-7735a529edce...
+2024-12-06 08:03:40,629 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 08:03:40,629 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 08:03:40,629 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 08:03:40,630 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,631 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:03:40,631 - INFO - number of supporting files: 1
+2024-12-06 08:03:40,631 - INFO - supporting data file UUID: 98016425-092d-41a4-b397-9b4b237c582a.
+2024-12-06 08:03:40,631 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz.
+2024-12-06 08:03:40,631 - INFO - assuming fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz is an FCIDUMP file.
+2024-12-06 08:03:40,642 - INFO - number of entries in Hamiltonian_features.csv:  181
+2024-12-06 08:03:40,643 - INFO - instance_data_object_uuid 98016425-092d-41a4-b397-9b4b237c582a is already in the feature database.  Skipping it!
+2024-12-06 08:03:40,643 - INFO - task UUID: b900c4a3-fe87-4df7-96b7-2767ccdc1d56...
+2024-12-06 08:03:40,643 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 08:03:40,643 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 08:03:40,643 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 08:03:40,644 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,645 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:03:40,645 - INFO - number of supporting files: 1
+2024-12-06 08:03:40,645 - INFO - supporting data file UUID: e03635b0-a537-4a58-9f3e-c7114715e47d.
+2024-12-06 08:03:40,645 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz.
+2024-12-06 08:03:40,645 - INFO - assuming fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz is an FCIDUMP file.
+2024-12-06 08:03:40,657 - INFO - number of entries in Hamiltonian_features.csv:  181
+2024-12-06 08:03:40,657 - INFO - instance_data_object_uuid e03635b0-a537-4a58-9f3e-c7114715e47d is already in the feature database.  Skipping it!
+2024-12-06 08:03:40,657 - INFO - task UUID: 7fc4c1d7-3469-40a3-9cd8-4354b6acf01d...
+2024-12-06 08:03:40,657 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 08:03:40,657 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 08:03:40,657 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 08:03:40,659 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,659 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:03:40,659 - INFO - number of supporting files: 1
+2024-12-06 08:03:40,659 - INFO - supporting data file UUID: f7797f63-30ab-40e0-8ca6-042c9aa932b4.
+2024-12-06 08:03:40,659 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz.
+2024-12-06 08:03:40,659 - INFO - assuming fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz is an FCIDUMP file.
+2024-12-06 08:03:40,670 - INFO - number of entries in Hamiltonian_features.csv:  181
+2024-12-06 08:03:40,671 - INFO - instance_data_object_uuid f7797f63-30ab-40e0-8ca6-042c9aa932b4 is already in the feature database.  Skipping it!
+2024-12-06 08:03:40,671 - INFO - task UUID: 09b81c3d-aee1-4bc3-98ce-a72da477b108...
+2024-12-06 08:03:40,671 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 08:03:40,671 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 08:03:40,671 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 08:03:40,672 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,673 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:03:40,673 - INFO - number of supporting files: 1
+2024-12-06 08:03:40,673 - INFO - supporting data file UUID: e701d53e-63fe-47f1-b727-39457c9207e6.
+2024-12-06 08:03:40,673 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz.
+2024-12-06 08:03:40,673 - INFO - assuming fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz is an FCIDUMP file.
+2024-12-06 08:03:40,684 - INFO - number of entries in Hamiltonian_features.csv:  181
+2024-12-06 08:03:40,684 - INFO - instance_data_object_uuid e701d53e-63fe-47f1-b727-39457c9207e6 is already in the feature database.  Skipping it!
+2024-12-06 08:03:40,684 - INFO - task UUID: 87d59f7c-e397-42dc-aa6e-00200d8697aa...
+2024-12-06 08:03:40,684 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 08:03:40,685 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 08:03:40,685 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 08:03:40,686 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,686 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:03:40,686 - INFO - number of supporting files: 1
+2024-12-06 08:03:40,687 - INFO - supporting data file UUID: 21abd0b3-b2cb-4a8a-812e-a8706542f429.
+2024-12-06 08:03:40,687 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz.
+2024-12-06 08:03:40,687 - INFO - assuming fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz is an FCIDUMP file.
+2024-12-06 08:03:40,697 - INFO - number of entries in Hamiltonian_features.csv:  181
+2024-12-06 08:03:40,698 - INFO - instance_data_object_uuid 21abd0b3-b2cb-4a8a-812e-a8706542f429 is already in the feature database.  Skipping it!
+2024-12-06 08:03:40,698 - INFO - parsing ../problem_instances/problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json
+2024-12-06 08:03:40,698 - INFO - problem_instance UUID: 9823b0dd-87b6-4793-9741-e8cbcf2b50c0
+2024-12-06 08:03:40,698 - INFO - problem_instance short name: Ti_1
+2024-12-06 08:03:40,698 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 08:03:40,698 - INFO - task UUID: 2cd76a23-0514-458a-b588-94e2d10564d3...
+2024-12-06 08:03:40,699 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,699 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:03:40,699 - INFO - number of supporting files: 2
+2024-12-06 08:03:40,699 - INFO - supporting data file UUID: 760e312c-9982-486d-b50e-d9acb003aedc.
+2024-12-06 08:03:40,699 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti1_vdz.760e312c-9982-486d-b50e-d9acb003aedc.gz.
+2024-12-06 08:03:40,700 - INFO - assuming fcidump.Ti1_vdz.760e312c-9982-486d-b50e-d9acb003aedc.gz is an FCIDUMP file.
+2024-12-06 08:03:40,710 - INFO - number of entries in Hamiltonian_features.csv:  181
+2024-12-06 08:03:40,711 - INFO - instance_data_object_uuid 760e312c-9982-486d-b50e-d9acb003aedc is already in the feature database.  Skipping it!
+2024-12-06 08:03:40,711 - INFO - supporting data file UUID: c4414ea6-320e-4c98-89ef-cc16d7932fd7.
+2024-12-06 08:03:40,711 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Ti1_vdz.c4414ea6-320e-4c98-89ef-cc16d7932fd7.chk.
+2024-12-06 08:03:40,711 - INFO - assuming Ti1_vdz.c4414ea6-320e-4c98-89ef-cc16d7932fd7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 08:03:40,711 - INFO - task UUID: c7049602-5460-4277-8148-d9c66012f8f0...
+2024-12-06 08:03:40,712 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,712 - INFO - number of orbitals:  88
+2024-12-06 08:03:40,712 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-06 08:03:40,712 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 08:03:40,712 - INFO - moving on ...
+2024-12-06 08:03:40,712 - INFO - parsing ../problem_instances/problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json
+2024-12-06 08:03:40,713 - INFO - problem_instance UUID: cc7044d7-28e0-4fe2-bd6b-c9c758da4776
+2024-12-06 08:03:40,713 - INFO - problem_instance short name: h2_o2_0
+2024-12-06 08:03:40,713 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 08:03:40,713 - INFO - task UUID: 85743547-31ba-48ff-b854-220e4b9b620f...
+2024-12-06 08:03:40,714 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,714 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:03:40,714 - INFO - number of supporting files: 2
+2024-12-06 08:03:40,714 - INFO - supporting data file UUID: 459b2739-8810-4cd9-82c4-4285c36a0193.
+2024-12-06 08:03:40,714 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz.
+2024-12-06 08:03:40,714 - INFO - assuming fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz is an FCIDUMP file.
+2024-12-06 08:03:40,724 - INFO - number of entries in Hamiltonian_features.csv:  181
+2024-12-06 08:03:40,724 - INFO - instance_data_object_uuid 459b2739-8810-4cd9-82c4-4285c36a0193 is already in the feature database.  Skipping it!
+2024-12-06 08:03:40,725 - INFO - supporting data file UUID: ba9db214-256b-4302-9fc3-53c07a2a38f7.
+2024-12-06 08:03:40,725 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk.
+2024-12-06 08:03:40,725 - INFO - assuming h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 08:03:40,725 - INFO - task UUID: ae328238-7f54-43e2-bf9a-01c60563e578...
+2024-12-06 08:03:40,726 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,726 - INFO - number of orbitals:  88
+2024-12-06 08:03:40,726 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-06 08:03:40,726 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 08:03:40,726 - INFO - moving on ...
+2024-12-06 08:03:40,726 - INFO - parsing ../problem_instances/problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
+2024-12-06 08:03:40,726 - INFO - problem_instance UUID: 664ec8e4-09d5-41cc-6266-ddb26219366f
+2024-12-06 08:03:40,726 - INFO - problem_instance short name: mo_n2
+2024-12-06 08:03:40,726 - INFO - contains 4 associated tasks (Hamiltonians).
+2024-12-06 08:03:40,726 - INFO - task UUID: 00ba4917-d66a-4335-819f-43390dfc9929...
+2024-12-06 08:03:40,726 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 08:03:40,726 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 08:03:40,726 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 08:03:40,727 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,728 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:03:40,728 - INFO - number of supporting files: 1
+2024-12-06 08:03:40,728 - INFO - supporting data file UUID: 23aa47ca-9afe-4086-bd97-75de310e033e.
+2024-12-06 08:03:40,728 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz.
+2024-12-06 08:03:40,728 - INFO - assuming fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz is an FCIDUMP file.
+2024-12-06 08:03:40,738 - INFO - number of entries in Hamiltonian_features.csv:  181
+2024-12-06 08:03:40,739 - INFO - instance_data_object_uuid 23aa47ca-9afe-4086-bd97-75de310e033e is already in the feature database.  Skipping it!
+2024-12-06 08:03:40,739 - INFO - task UUID: b9cc699a-80f8-4280-9731-23dee4d5a6a5...
+2024-12-06 08:03:40,739 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 08:03:40,739 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 08:03:40,739 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 08:03:40,740 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,740 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:03:40,740 - INFO - number of supporting files: 1
+2024-12-06 08:03:40,740 - INFO - supporting data file UUID: e10bd99a-435c-41cd-84f1-41bd67890fc7.
+2024-12-06 08:03:40,740 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.gz.
+2024-12-06 08:03:40,741 - INFO - assuming fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.gz is an FCIDUMP file.
+2024-12-06 08:03:40,751 - INFO - number of entries in Hamiltonian_features.csv:  181
+2024-12-06 08:03:40,751 - INFO - instance_data_object_uuid e10bd99a-435c-41cd-84f1-41bd67890fc7 is already in the feature database.  Skipping it!
+2024-12-06 08:03:40,751 - INFO - task UUID: dfd78a05-437d-4667-88d7-7e2a3384b816...
+2024-12-06 08:03:40,751 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 08:03:40,751 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 08:03:40,751 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 08:03:40,753 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,753 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:03:40,753 - INFO - number of supporting files: 1
+2024-12-06 08:03:40,753 - INFO - supporting data file UUID: b71baf3c-d5f0-4f8d-aead-648ba69a058e.
+2024-12-06 08:03:40,753 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.gz.
+2024-12-06 08:03:40,753 - INFO - assuming fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.gz is an FCIDUMP file.
+2024-12-06 08:03:40,764 - INFO - number of entries in Hamiltonian_features.csv:  181
+2024-12-06 08:03:40,764 - INFO - instance_data_object_uuid b71baf3c-d5f0-4f8d-aead-648ba69a058e is already in the feature database.  Skipping it!
+2024-12-06 08:03:40,764 - INFO - task UUID: 35c1aee4-4ef3-4e18-bc2a-377cf45e8fa1...
+2024-12-06 08:03:40,764 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 08:03:40,765 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 08:03:40,765 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 08:03:40,766 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,766 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:03:40,766 - INFO - number of supporting files: 1
+2024-12-06 08:03:40,766 - INFO - supporting data file UUID: 77c12db8-c32e-4f88-8552-9762a0fff763.
+2024-12-06 08:03:40,766 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz.
+2024-12-06 08:03:40,767 - INFO - assuming fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz is an FCIDUMP file.
+2024-12-06 08:03:40,777 - INFO - number of entries in Hamiltonian_features.csv:  181
+2024-12-06 08:03:40,777 - INFO - instance_data_object_uuid 77c12db8-c32e-4f88-8552-9762a0fff763 is already in the feature database.  Skipping it!
+2024-12-06 08:03:40,777 - INFO - parsing ../problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json
+2024-12-06 08:03:40,777 - INFO - problem_instance UUID: 3987b2dd-25bc-44e2-b516-dbc3f670a9c3
+2024-12-06 08:03:40,777 - INFO - problem_instance short name: c_o2_0
+2024-12-06 08:03:40,777 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 08:03:40,778 - INFO - task UUID: 615c9d78-2b84-4c7b-ab6b-ba05b188f50a...
+2024-12-06 08:03:40,779 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,779 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:03:40,779 - INFO - number of supporting files: 2
+2024-12-06 08:03:40,779 - INFO - supporting data file UUID: b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.
+2024-12-06 08:03:40,779 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz.
+2024-12-06 08:03:40,779 - INFO - assuming fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz is an FCIDUMP file.
+2024-12-06 08:03:40,790 - INFO - number of entries in Hamiltonian_features.csv:  181
+2024-12-06 08:03:40,790 - INFO - instance_data_object_uuid b45cfaee-dd16-4f80-963d-ab0f9cc4dab5 is already in the feature database.  Skipping it!
+2024-12-06 08:03:40,790 - INFO - supporting data file UUID: 6220544f-c707-41a9-ad9a-40ff8ecd9806.
+2024-12-06 08:03:40,790 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o2_cc-pVDZ.6220544f-c707-41a9-ad9a-40ff8ecd9806.chk.
+2024-12-06 08:03:40,790 - INFO - assuming c_o2_cc-pVDZ.6220544f-c707-41a9-ad9a-40ff8ecd9806.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 08:03:40,790 - INFO - task UUID: a091c1a1-bde2-4a83-bf58-5010f7a8e1d4...
+2024-12-06 08:03:40,792 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,792 - INFO - number of orbitals:  90
+2024-12-06 08:03:40,792 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-06 08:03:40,792 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 08:03:40,792 - INFO - moving on ...
+2024-12-06 08:03:40,792 - INFO - parsing ../problem_instances/problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json
+2024-12-06 08:03:40,792 - INFO - problem_instance UUID: e3e78b41-577d-4536-a63f-7e968eeb6493
+2024-12-06 08:03:40,792 - INFO - problem_instance short name: f2_0
+2024-12-06 08:03:40,792 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 08:03:40,792 - INFO - task UUID: 94fc2317-29af-43a1-aaec-dade9850ca27...
+2024-12-06 08:03:40,793 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,793 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:03:40,793 - INFO - number of supporting files: 2
+2024-12-06 08:03:40,793 - INFO - supporting data file UUID: ac269a87-2bc4-458e-8f4a-64f524c77044.
+2024-12-06 08:03:40,793 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz.
+2024-12-06 08:03:40,793 - INFO - assuming fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz is an FCIDUMP file.
+2024-12-06 08:03:40,804 - INFO - number of entries in Hamiltonian_features.csv:  181
+2024-12-06 08:03:40,805 - INFO - instance_data_object_uuid ac269a87-2bc4-458e-8f4a-64f524c77044 is already in the feature database.  Skipping it!
+2024-12-06 08:03:40,805 - INFO - supporting data file UUID: 6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.
+2024-12-06 08:03:40,805 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk.
+2024-12-06 08:03:40,805 - INFO - assuming f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 08:03:40,805 - INFO - task UUID: fa8e83f2-cec5-4609-9b77-d713608a6b53...
+2024-12-06 08:03:40,806 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,806 - INFO - number of orbitals:  110
+2024-12-06 08:03:40,806 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-06 08:03:40,806 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 08:03:40,806 - INFO - moving on ...
+2024-12-06 08:03:40,806 - INFO - task UUID: 3fb371ad-c738-40ae-b9ae-80e5bce8f2ac...
+2024-12-06 08:03:40,807 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,807 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:03:40,807 - INFO - number of supporting files: 2
+2024-12-06 08:03:40,807 - INFO - supporting data file UUID: 3c3967d4-17c1-4947-9465-b9223b01e694.
+2024-12-06 08:03:40,808 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVTZ.3c3967d4-17c1-4947-9465-b9223b01e694.gz.
+2024-12-06 08:03:40,808 - INFO - assuming fcidump.f2_cc-pVTZ.3c3967d4-17c1-4947-9465-b9223b01e694.gz is an FCIDUMP file.
+2024-12-06 08:03:40,818 - INFO - number of entries in Hamiltonian_features.csv:  181
+2024-12-06 08:03:40,819 - INFO - instance_data_object_uuid 3c3967d4-17c1-4947-9465-b9223b01e694 is already in the feature database.  Skipping it!
+2024-12-06 08:03:40,819 - INFO - supporting data file UUID: 8627efa5-5412-4e91-9cd0-2a582c3c7c20.
+2024-12-06 08:03:40,819 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVTZ.8627efa5-5412-4e91-9cd0-2a582c3c7c20.chk.
+2024-12-06 08:03:40,819 - INFO - assuming f2_cc-pVTZ.8627efa5-5412-4e91-9cd0-2a582c3c7c20.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 08:03:40,819 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
+2024-12-06 08:03:40,819 - INFO - problem_instance UUID: 7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13
+2024-12-06 08:03:40,819 - INFO - problem_instance short name: planted_solution_0005
+2024-12-06 08:03:40,819 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 08:03:40,819 - INFO - task UUID: a41a284c-7baa-438e-9323-532091c7a78f...
+2024-12-06 08:03:40,820 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,820 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:03:40,820 - INFO - number of supporting files: 1
+2024-12-06 08:03:40,820 - INFO - supporting data file UUID: 0ddeaaab-a6ef-436b-8189-290afa6408ea.
+2024-12-06 08:03:40,820 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz.
+2024-12-06 08:03:40,820 - INFO - assuming fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz is an FCIDUMP file.
+2024-12-06 08:03:40,831 - INFO - number of entries in Hamiltonian_features.csv:  181
+2024-12-06 08:03:40,831 - INFO - instance_data_object_uuid 0ddeaaab-a6ef-436b-8189-290afa6408ea is already in the feature database.  Skipping it!
+2024-12-06 08:03:40,831 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
+2024-12-06 08:03:40,831 - INFO - problem_instance UUID: 42958a3e-8b35-4992-acd8-6711848066c1
+2024-12-06 08:03:40,831 - INFO - problem_instance short name: planted_solution_0006
+2024-12-06 08:03:40,831 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 08:03:40,832 - INFO - task UUID: d28f02ba-d43f-4df9-a01a-f1e8ac326e08...
+2024-12-06 08:03:40,833 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,833 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:03:40,833 - INFO - number of supporting files: 1
+2024-12-06 08:03:40,833 - INFO - supporting data file UUID: a4b9a6bd-4479-44b2-b172-642f74396781.
+2024-12-06 08:03:40,833 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz.
+2024-12-06 08:03:40,833 - INFO - assuming fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz is an FCIDUMP file.
+2024-12-06 08:03:40,844 - INFO - number of entries in Hamiltonian_features.csv:  181
+2024-12-06 08:03:40,844 - INFO - instance_data_object_uuid a4b9a6bd-4479-44b2-b172-642f74396781 is already in the feature database.  Skipping it!
+2024-12-06 08:03:40,844 - INFO - parsing ../problem_instances/problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json
+2024-12-06 08:03:40,844 - INFO - problem_instance UUID: 2140edd4-8eb3-4270-b753-278334998e3d
+2024-12-06 08:03:40,844 - INFO - problem_instance short name: CrO_0
+2024-12-06 08:03:40,844 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 08:03:40,844 - INFO - task UUID: e0101b06-dfd6-4caa-8580-a9815b225204...
+2024-12-06 08:03:40,845 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:03:40,846 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:03:40,846 - INFO - number of supporting files: 2
+2024-12-06 08:03:40,846 - INFO - supporting data file UUID: b9a18106-c719-4d0c-af12-30ded772eb55.
+2024-12-06 08:03:40,846 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.CrO_vdz.b9a18106-c719-4d0c-af12-30ded772eb55.gz.
+2024-12-06 08:03:40,846 - INFO - assuming fcidump.CrO_vdz.b9a18106-c719-4d0c-af12-30ded772eb55.gz is an FCIDUMP file.
+2024-12-06 08:03:40,856 - INFO - number of entries in Hamiltonian_features.csv:  181
+2024-12-06 08:03:40,857 - INFO - did NOT find instance_data_object_uuid b9a18106-c719-4d0c-af12-30ded772eb55 in database.
+2024-12-06 08:03:40,857 - INFO - Processing instance_data_object_uuid b9a18106-c719-4d0c-af12-30ded772eb55 ...
+2024-12-06 08:03:40,857 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.CrO_vdz.b9a18106-c719-4d0c-af12-30ded772eb55.gz...
+2024-12-06 08:03:40,861 - INFO - Connected (version 2.0, client 0)
+2024-12-06 08:03:41,375 - INFO - Authentication (publickey) successful!
+2024-12-06 08:03:41,395 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-06 08:03:46,844 - INFO - [chan 0] sftp session closed.
+2024-12-06 08:03:46,844 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-06 08:03:46,844 - INFO - decompressing file fcidump.CrO_vdz.b9a18106-c719-4d0c-af12-30ded772eb55.gz...
+2024-12-06 08:03:47,711 - INFO - this script has been running for 45.96 hours.
+2024-12-06 08:03:47,711 - INFO - ===============================================
+2024-12-06 08:03:47,711 - INFO - calculating Hamiltonian features...
+2024-12-06 08:03:47,711 - INFO - reading data from fcidump.CrO_vdz.b9a18106-c719-4d0c-af12-30ded772eb55
+2024-12-06 08:03:55,268 - INFO - finished reading FCIDUMP data.
+2024-12-06 08:03:55,268 - INFO - data['NORB']: 76
+2024-12-06 08:03:55,268 - INFO - len(data['H1']): 76
+2024-12-06 08:03:55,268 - INFO - ao2mo.restore...
+2024-12-06 08:03:55,336 - INFO - done.
+2024-12-06 08:03:55,337 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-06 08:03:55,337 - INFO - done.
+2024-12-06 08:03:55,337 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-06 08:53:43,933 - INFO - done.
+2024-12-06 08:53:43,933 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-06 08:57:14,709 - INFO - done.
+2024-12-06 08:57:14,709 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-06 08:57:39,746 - INFO - done.
+2024-12-06 08:57:39,746 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-06 08:57:46,261 - INFO - done.
+2024-12-06 08:57:46,261 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-06 08:57:46,262 - INFO - done.
+2024-12-06 08:57:46,262 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-06 08:57:46,262 - INFO - done.
+2024-12-06 08:57:48,319 - INFO - Hamiltonian features calculation run time (seconds): 3240.607996
+2024-12-06 08:57:48,319 - INFO - wrote df_eigs to file: df_eigs.b9a18106-c719-4d0c-af12-30ded772eb55.bin
+2024-12-06 08:57:48,319 - INFO - deleting file fcidump.CrO_vdz.b9a18106-c719-4d0c-af12-30ded772eb55.
+2024-12-06 08:57:48,340 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-06 08:57:48,347 - INFO - this script has been running for 46.86 hours.
+2024-12-06 08:57:48,347 - INFO - supporting data file UUID: 59764ee7-250e-4e06-89c7-e9cdc5850196.
+2024-12-06 08:57:48,347 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/CrO_vdz.59764ee7-250e-4e06-89c7-e9cdc5850196.chk.
+2024-12-06 08:57:48,347 - INFO - assuming CrO_vdz.59764ee7-250e-4e06-89c7-e9cdc5850196.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 08:57:48,347 - INFO - parsing ../problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json
+2024-12-06 08:57:48,347 - INFO - problem_instance UUID: 3f141f05-532b-478d-b38a-2ae07baadc88
+2024-12-06 08:57:48,347 - INFO - problem_instance short name: na_cl_0
+2024-12-06 08:57:48,347 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 08:57:48,347 - INFO - task UUID: da831b60-89ce-4c01-96f9-c9f8a4512aab...
+2024-12-06 08:57:48,349 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:57:48,349 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:57:48,349 - INFO - number of supporting files: 2
+2024-12-06 08:57:48,349 - INFO - supporting data file UUID: cd31956d-bef5-4112-9959-510170644e72.
+2024-12-06 08:57:48,349 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz.
+2024-12-06 08:57:48,349 - INFO - assuming fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz is an FCIDUMP file.
+2024-12-06 08:57:48,360 - INFO - number of entries in Hamiltonian_features.csv:  182
+2024-12-06 08:57:48,360 - INFO - instance_data_object_uuid cd31956d-bef5-4112-9959-510170644e72 is already in the feature database.  Skipping it!
+2024-12-06 08:57:48,360 - INFO - supporting data file UUID: 54f78447-2f62-48c7-a584-037808c4e08c.
+2024-12-06 08:57:48,360 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk.
+2024-12-06 08:57:48,360 - INFO - assuming na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 08:57:48,360 - INFO - task UUID: a2f9649f-0f47-4a5d-a6a7-b0bebc848797...
+2024-12-06 08:57:48,361 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:57:48,362 - INFO - number of orbitals:  118
+2024-12-06 08:57:48,362 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-06 08:57:48,362 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 08:57:48,362 - INFO - moving on ...
+2024-12-06 08:57:48,362 - INFO - task UUID: 01ec60f7-d38a-4c33-a498-659a388e10ee...
+2024-12-06 08:57:48,363 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:57:48,363 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:57:48,363 - INFO - number of supporting files: 2
+2024-12-06 08:57:48,363 - INFO - supporting data file UUID: 444f3f27-904b-463f-b2f2-c92686c9637d.
+2024-12-06 08:57:48,363 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na_cl_cc-pVTZ.444f3f27-904b-463f-b2f2-c92686c9637d.gz.
+2024-12-06 08:57:48,363 - INFO - assuming fcidump.na_cl_cc-pVTZ.444f3f27-904b-463f-b2f2-c92686c9637d.gz is an FCIDUMP file.
+2024-12-06 08:57:48,374 - INFO - number of entries in Hamiltonian_features.csv:  182
+2024-12-06 08:57:48,374 - INFO - instance_data_object_uuid 444f3f27-904b-463f-b2f2-c92686c9637d is already in the feature database.  Skipping it!
+2024-12-06 08:57:48,374 - INFO - supporting data file UUID: 0a9b8f1f-bdb0-4fd4-b9c5-724d4783d7af.
+2024-12-06 08:57:48,374 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na_cl_cc-pVTZ.0a9b8f1f-bdb0-4fd4-b9c5-724d4783d7af.chk.
+2024-12-06 08:57:48,374 - INFO - assuming na_cl_cc-pVTZ.0a9b8f1f-bdb0-4fd4-b9c5-724d4783d7af.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 08:57:48,374 - INFO - parsing ../problem_instances/problem_instance.benzene.f377cc27-366a-45af-b45a-c8478e4b6199.json
+2024-12-06 08:57:48,375 - INFO - problem_instance UUID: f377cc27-366a-45af-b45a-c8478e4b6199
+2024-12-06 08:57:48,375 - INFO - problem_instance short name: benzene
+2024-12-06 08:57:48,375 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 08:57:48,375 - INFO - task UUID: b86457a4-abf4-43c9-9c08-2397e95b7c0f...
+2024-12-06 08:57:48,375 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 08:57:48,375 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 08:57:48,375 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 08:57:48,376 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:57:48,377 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:57:48,377 - INFO - number of supporting files: 1
+2024-12-06 08:57:48,377 - INFO - supporting data file UUID: 4c655f65-1899-469c-975a-a3caec750697.
+2024-12-06 08:57:48,377 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz.
+2024-12-06 08:57:48,377 - INFO - assuming FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz is an FCIDUMP file.
+2024-12-06 08:57:48,387 - INFO - number of entries in Hamiltonian_features.csv:  182
+2024-12-06 08:57:48,388 - INFO - instance_data_object_uuid 4c655f65-1899-469c-975a-a3caec750697 is already in the feature database.  Skipping it!
+2024-12-06 08:57:48,388 - INFO - task UUID: 7148b36a-0571-4a41-9239-19a97339f68a...
+2024-12-06 08:57:48,388 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 08:57:48,388 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 08:57:48,388 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 08:57:48,389 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:57:48,390 - INFO - number of orbitals:  108
+2024-12-06 08:57:48,390 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-06 08:57:48,390 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 08:57:48,390 - INFO - moving on ...
+2024-12-06 08:57:48,390 - INFO - parsing ../problem_instances/problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json
+2024-12-06 08:57:48,390 - INFO - problem_instance UUID: 0c1dfb55-f021-409a-80b1-79c8c2908095
+2024-12-06 08:57:48,390 - INFO - problem_instance short name: si2_h6_0
+2024-12-06 08:57:48,390 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 08:57:48,390 - INFO - task UUID: 109f95c5-8561-458c-8f41-72be596b87e6...
+2024-12-06 08:57:48,391 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:57:48,392 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:57:48,392 - INFO - number of supporting files: 2
+2024-12-06 08:57:48,392 - INFO - supporting data file UUID: bdb74fe0-4d88-4e9f-8354-7ff891c21b5b.
+2024-12-06 08:57:48,392 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si2_h6_cc-pVDZ.bdb74fe0-4d88-4e9f-8354-7ff891c21b5b.gz.
+2024-12-06 08:57:48,392 - INFO - assuming fcidump.si2_h6_cc-pVDZ.bdb74fe0-4d88-4e9f-8354-7ff891c21b5b.gz is an FCIDUMP file.
+2024-12-06 08:57:48,402 - INFO - number of entries in Hamiltonian_features.csv:  182
+2024-12-06 08:57:48,403 - INFO - instance_data_object_uuid bdb74fe0-4d88-4e9f-8354-7ff891c21b5b is already in the feature database.  Skipping it!
+2024-12-06 08:57:48,403 - INFO - supporting data file UUID: 6494dcb3-de3a-4bd2-bd92-a121241b95aa.
+2024-12-06 08:57:48,403 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si2_h6_cc-pVDZ.6494dcb3-de3a-4bd2-bd92-a121241b95aa.chk.
+2024-12-06 08:57:48,403 - INFO - assuming si2_h6_cc-pVDZ.6494dcb3-de3a-4bd2-bd92-a121241b95aa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 08:57:48,403 - INFO - parsing ../problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json
+2024-12-06 08:57:48,403 - INFO - problem_instance UUID: b1c5ac4e-9b94-4e89-9557-da2026933172
+2024-12-06 08:57:48,403 - INFO - problem_instance short name: c2_h6_0
+2024-12-06 08:57:48,403 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 08:57:48,403 - INFO - task UUID: 15a25e30-cba9-4f63-80a6-ef95a8c79d41...
+2024-12-06 08:57:48,404 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:57:48,404 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:57:48,405 - INFO - number of supporting files: 2
+2024-12-06 08:57:48,405 - INFO - supporting data file UUID: da21513f-c490-45e2-8ce9-1c7a511ca925.
+2024-12-06 08:57:48,405 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h6_cc-pVDZ.da21513f-c490-45e2-8ce9-1c7a511ca925.gz.
+2024-12-06 08:57:48,405 - INFO - assuming fcidump.c2_h6_cc-pVDZ.da21513f-c490-45e2-8ce9-1c7a511ca925.gz is an FCIDUMP file.
+2024-12-06 08:57:48,416 - INFO - number of entries in Hamiltonian_features.csv:  182
+2024-12-06 08:57:48,416 - INFO - instance_data_object_uuid da21513f-c490-45e2-8ce9-1c7a511ca925 is already in the feature database.  Skipping it!
+2024-12-06 08:57:48,416 - INFO - supporting data file UUID: 3f2b2cd3-e675-403f-bea0-92e5f2a909aa.
+2024-12-06 08:57:48,416 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h6_cc-pVDZ.3f2b2cd3-e675-403f-bea0-92e5f2a909aa.chk.
+2024-12-06 08:57:48,416 - INFO - assuming c2_h6_cc-pVDZ.3f2b2cd3-e675-403f-bea0-92e5f2a909aa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 08:57:48,416 - INFO - parsing ../problem_instances/problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
+2024-12-06 08:57:48,416 - INFO - problem_instance UUID: a8895776-3583-4884-fbc7-d6f9df21a7ac
+2024-12-06 08:57:48,416 - INFO - problem_instance short name: fe_red
+2024-12-06 08:57:48,416 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-06 08:57:48,416 - INFO - task UUID: 4970c526-817f-4c04-8d7e-797526d5948d...
+2024-12-06 08:57:48,417 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 08:57:48,417 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 08:57:48,417 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 08:57:48,418 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:57:48,419 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:57:48,419 - INFO - number of supporting files: 1
+2024-12-06 08:57:48,419 - INFO - supporting data file UUID: 79e71b3e-6364-4972-b4b3-07841fa8ba97.
+2024-12-06 08:57:48,419 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.gz.
+2024-12-06 08:57:48,419 - INFO - assuming fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.gz is an FCIDUMP file.
+2024-12-06 08:57:48,430 - INFO - number of entries in Hamiltonian_features.csv:  182
+2024-12-06 08:57:48,430 - INFO - instance_data_object_uuid 79e71b3e-6364-4972-b4b3-07841fa8ba97 is already in the feature database.  Skipping it!
+2024-12-06 08:57:48,430 - INFO - task UUID: d27fb590-4e90-4d5a-bdb8-37fbf22f528b...
+2024-12-06 08:57:48,430 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 08:57:48,430 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 08:57:48,430 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 08:57:48,431 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:57:48,432 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:57:48,432 - INFO - number of supporting files: 1
+2024-12-06 08:57:48,432 - INFO - supporting data file UUID: e8f72c80-2fde-4bdc-ac1e-07220942f1c2.
+2024-12-06 08:57:48,432 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.51_6acme_0.2_old.e8f72c80-2fde-4bdc-ac1e-07220942f1c2.gz.
+2024-12-06 08:57:48,432 - INFO - assuming fcidump.51_6acme_0.2_old.e8f72c80-2fde-4bdc-ac1e-07220942f1c2.gz is an FCIDUMP file.
+2024-12-06 08:57:48,443 - INFO - number of entries in Hamiltonian_features.csv:  182
+2024-12-06 08:57:48,443 - INFO - instance_data_object_uuid e8f72c80-2fde-4bdc-ac1e-07220942f1c2 is already in the feature database.  Skipping it!
+2024-12-06 08:57:48,443 - INFO - task UUID: a7cd2501-2f67-4fcd-b428-f6620f3596fe...
+2024-12-06 08:57:48,443 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 08:57:48,443 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 08:57:48,443 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 08:57:48,444 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:57:48,445 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:57:48,445 - INFO - number of supporting files: 1
+2024-12-06 08:57:48,445 - INFO - supporting data file UUID: 4854c3ff-b3ce-462b-ab8e-0b132cd880d0.
+2024-12-06 08:57:48,445 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.52_6acme_0.2_old.4854c3ff-b3ce-462b-ab8e-0b132cd880d0.gz.
+2024-12-06 08:57:48,445 - INFO - assuming fcidump.52_6acme_0.2_old.4854c3ff-b3ce-462b-ab8e-0b132cd880d0.gz is an FCIDUMP file.
+2024-12-06 08:57:48,456 - INFO - number of entries in Hamiltonian_features.csv:  182
+2024-12-06 08:57:48,456 - INFO - instance_data_object_uuid 4854c3ff-b3ce-462b-ab8e-0b132cd880d0 is already in the feature database.  Skipping it!
+2024-12-06 08:57:48,456 - INFO - task UUID: d3bcc63c-57ad-4346-8290-e36447186440...
+2024-12-06 08:57:48,456 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 08:57:48,456 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 08:57:48,456 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 08:57:48,457 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:57:48,458 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:57:48,458 - INFO - number of supporting files: 1
+2024-12-06 08:57:48,458 - INFO - supporting data file UUID: 379a0693-4ac3-4ff0-be33-7be3f6cad84f.
+2024-12-06 08:57:48,458 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.gz.
+2024-12-06 08:57:48,458 - INFO - assuming fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.gz is an FCIDUMP file.
+2024-12-06 08:57:48,468 - INFO - number of entries in Hamiltonian_features.csv:  182
+2024-12-06 08:57:48,468 - INFO - instance_data_object_uuid 379a0693-4ac3-4ff0-be33-7be3f6cad84f is already in the feature database.  Skipping it!
+2024-12-06 08:57:48,469 - INFO - task UUID: 41907f9f-923d-49e3-80a9-519962110ae7...
+2024-12-06 08:57:48,469 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 08:57:48,469 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 08:57:48,469 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 08:57:48,470 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:57:48,470 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:57:48,470 - INFO - number of supporting files: 1
+2024-12-06 08:57:48,470 - INFO - supporting data file UUID: 22ab7092-61bb-401f-ac43-912ec10ea48b.
+2024-12-06 08:57:48,470 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.54_ts56_0.2_old.22ab7092-61bb-401f-ac43-912ec10ea48b.gz.
+2024-12-06 08:57:48,470 - INFO - assuming fcidump.54_ts56_0.2_old.22ab7092-61bb-401f-ac43-912ec10ea48b.gz is an FCIDUMP file.
+2024-12-06 08:57:48,481 - INFO - number of entries in Hamiltonian_features.csv:  182
+2024-12-06 08:57:48,481 - INFO - instance_data_object_uuid 22ab7092-61bb-401f-ac43-912ec10ea48b is already in the feature database.  Skipping it!
+2024-12-06 08:57:48,481 - INFO - task UUID: ad9ceeaf-d7be-46b7-95a9-15bfd33f5022...
+2024-12-06 08:57:48,481 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 08:57:48,481 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 08:57:48,481 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 08:57:48,482 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:57:48,483 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:57:48,483 - INFO - number of supporting files: 1
+2024-12-06 08:57:48,483 - INFO - supporting data file UUID: 8a8780b0-a0ba-4b7e-9847-589302123e86.
+2024-12-06 08:57:48,483 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.55_ts56_0.2_old.8a8780b0-a0ba-4b7e-9847-589302123e86.gz.
+2024-12-06 08:57:48,483 - INFO - assuming fcidump.55_ts56_0.2_old.8a8780b0-a0ba-4b7e-9847-589302123e86.gz is an FCIDUMP file.
+2024-12-06 08:57:48,494 - INFO - number of entries in Hamiltonian_features.csv:  182
+2024-12-06 08:57:48,494 - INFO - instance_data_object_uuid 8a8780b0-a0ba-4b7e-9847-589302123e86 is already in the feature database.  Skipping it!
+2024-12-06 08:57:48,495 - INFO - task UUID: adecdd92-73c7-416d-90da-b7a3da7ed50b...
+2024-12-06 08:57:48,495 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 08:57:48,495 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 08:57:48,495 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 08:57:48,496 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:57:48,496 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:57:48,496 - INFO - number of supporting files: 1
+2024-12-06 08:57:48,497 - INFO - supporting data file UUID: e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.
+2024-12-06 08:57:48,497 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.gz.
+2024-12-06 08:57:48,497 - INFO - assuming fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.gz is an FCIDUMP file.
+2024-12-06 08:57:48,507 - INFO - number of entries in Hamiltonian_features.csv:  182
+2024-12-06 08:57:48,507 - INFO - instance_data_object_uuid e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e is already in the feature database.  Skipping it!
+2024-12-06 08:57:48,507 - INFO - task UUID: 03c70feb-49b8-4113-831a-05e3ae55c66b...
+2024-12-06 08:57:48,507 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 08:57:48,507 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 08:57:48,508 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 08:57:48,509 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:57:48,509 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:57:48,509 - INFO - number of supporting files: 1
+2024-12-06 08:57:48,509 - INFO - supporting data file UUID: eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.
+2024-12-06 08:57:48,509 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.57_5_0.2_old.eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.gz.
+2024-12-06 08:57:48,509 - INFO - assuming fcidump.57_5_0.2_old.eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.gz is an FCIDUMP file.
+2024-12-06 08:57:48,520 - INFO - number of entries in Hamiltonian_features.csv:  182
+2024-12-06 08:57:48,520 - INFO - instance_data_object_uuid eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047 is already in the feature database.  Skipping it!
+2024-12-06 08:57:48,520 - INFO - task UUID: 0e936335-6370-4587-92f0-02eafaf650ed...
+2024-12-06 08:57:48,520 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 08:57:48,520 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 08:57:48,520 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 08:57:48,521 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:57:48,522 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:57:48,522 - INFO - number of supporting files: 1
+2024-12-06 08:57:48,522 - INFO - supporting data file UUID: 5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.
+2024-12-06 08:57:48,522 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.58_5_0.2_old.5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.gz.
+2024-12-06 08:57:48,522 - INFO - assuming fcidump.58_5_0.2_old.5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.gz is an FCIDUMP file.
+2024-12-06 08:57:48,533 - INFO - number of entries in Hamiltonian_features.csv:  182
+2024-12-06 08:57:48,533 - INFO - instance_data_object_uuid 5f3178b5-0ad3-469a-ae08-e9ecdc637ed3 is already in the feature database.  Skipping it!
+2024-12-06 08:57:48,533 - INFO - parsing ../problem_instances/problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json
+2024-12-06 08:57:48,533 - INFO - problem_instance UUID: f1a6b508-75e8-4afb-9c81-fc61af11b523
+2024-12-06 08:57:48,533 - INFO - problem_instance short name: n2_h4_0
+2024-12-06 08:57:48,533 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 08:57:48,533 - INFO - task UUID: 828c931b-4d5a-486e-ba26-abb293c1ccef...
+2024-12-06 08:57:48,535 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:57:48,535 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:57:48,535 - INFO - number of supporting files: 2
+2024-12-06 08:57:48,535 - INFO - supporting data file UUID: aba33661-3ce8-4f28-824f-e98244906d94.
+2024-12-06 08:57:48,535 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_h4_cc-pVDZ.aba33661-3ce8-4f28-824f-e98244906d94.gz.
+2024-12-06 08:57:48,535 - INFO - assuming fcidump.n2_h4_cc-pVDZ.aba33661-3ce8-4f28-824f-e98244906d94.gz is an FCIDUMP file.
+2024-12-06 08:57:48,546 - INFO - number of entries in Hamiltonian_features.csv:  182
+2024-12-06 08:57:48,546 - INFO - instance_data_object_uuid aba33661-3ce8-4f28-824f-e98244906d94 is already in the feature database.  Skipping it!
+2024-12-06 08:57:48,546 - INFO - supporting data file UUID: 93193d14-3f99-4495-bcf8-e60f9d863904.
+2024-12-06 08:57:48,546 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_h4_cc-pVDZ.93193d14-3f99-4495-bcf8-e60f9d863904.chk.
+2024-12-06 08:57:48,546 - INFO - assuming n2_h4_cc-pVDZ.93193d14-3f99-4495-bcf8-e60f9d863904.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 08:57:48,546 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
+2024-12-06 08:57:48,547 - INFO - problem_instance UUID: bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8
+2024-12-06 08:57:48,547 - INFO - problem_instance short name: planted_solution_0010
+2024-12-06 08:57:48,547 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 08:57:48,547 - INFO - task UUID: 7cc1ed5c-0dcb-4315-9e51-2ae94b5cdd02...
+2024-12-06 08:57:48,548 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:57:48,548 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:57:48,548 - INFO - number of supporting files: 1
+2024-12-06 08:57:48,548 - INFO - supporting data file UUID: eea867d0-285e-462d-94ab-15579c782be7.
+2024-12-06 08:57:48,548 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz.
+2024-12-06 08:57:48,548 - INFO - assuming fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz is an FCIDUMP file.
+2024-12-06 08:57:48,559 - INFO - number of entries in Hamiltonian_features.csv:  182
+2024-12-06 08:57:48,559 - INFO - instance_data_object_uuid eea867d0-285e-462d-94ab-15579c782be7 is already in the feature database.  Skipping it!
+2024-12-06 08:57:48,560 - INFO - parsing ../problem_instances/problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json
+2024-12-06 08:57:48,560 - INFO - problem_instance UUID: 13c7144d-047e-4431-8d02-0b1d14c0526b
+2024-12-06 08:57:48,560 - INFO - problem_instance short name: si_h4_0
+2024-12-06 08:57:48,560 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 08:57:48,560 - INFO - task UUID: 2eaee11d-c1a0-4d2b-b29b-a38e658572f2...
+2024-12-06 08:57:48,561 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:57:48,561 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:57:48,561 - INFO - number of supporting files: 2
+2024-12-06 08:57:48,561 - INFO - supporting data file UUID: c37edb04-5163-4d5c-a54e-df5887f0d82e.
+2024-12-06 08:57:48,561 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz.
+2024-12-06 08:57:48,561 - INFO - assuming fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz is an FCIDUMP file.
+2024-12-06 08:57:48,572 - INFO - number of entries in Hamiltonian_features.csv:  182
+2024-12-06 08:57:48,572 - INFO - instance_data_object_uuid c37edb04-5163-4d5c-a54e-df5887f0d82e is already in the feature database.  Skipping it!
+2024-12-06 08:57:48,572 - INFO - supporting data file UUID: de9aba1e-5c4d-4372-8895-d1495c7af8fa.
+2024-12-06 08:57:48,572 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk.
+2024-12-06 08:57:48,572 - INFO - assuming si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 08:57:48,573 - INFO - task UUID: 6ca72d49-425b-43f3-96e7-4067bacd0596...
+2024-12-06 08:57:48,574 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:57:48,574 - INFO - number of orbitals:  90
+2024-12-06 08:57:48,574 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-06 08:57:48,574 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 08:57:48,574 - INFO - moving on ...
+2024-12-06 08:57:48,574 - INFO - parsing ../problem_instances/problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json
+2024-12-06 08:57:48,574 - INFO - problem_instance UUID: 892e3341-7186-44c6-9a1a-20f270ddc8b8
+2024-12-06 08:57:48,574 - INFO - problem_instance short name: h_f_0
+2024-12-06 08:57:48,574 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 08:57:48,574 - INFO - task UUID: b59bd259-4941-4cec-bca5-e2795c35d8e0...
+2024-12-06 08:57:48,576 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:57:48,576 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:57:48,576 - INFO - number of supporting files: 2
+2024-12-06 08:57:48,576 - INFO - supporting data file UUID: b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.
+2024-12-06 08:57:48,576 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz.
+2024-12-06 08:57:48,576 - INFO - assuming fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz is an FCIDUMP file.
+2024-12-06 08:57:48,587 - INFO - number of entries in Hamiltonian_features.csv:  182
+2024-12-06 08:57:48,587 - INFO - instance_data_object_uuid b93a2eeb-79c3-4f98-8919-f5e0aaedcea7 is already in the feature database.  Skipping it!
+2024-12-06 08:57:48,587 - INFO - supporting data file UUID: 3bb657ac-2131-4ee7-9859-9e4ff876245a.
+2024-12-06 08:57:48,587 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk.
+2024-12-06 08:57:48,587 - INFO - assuming h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 08:57:48,587 - INFO - task UUID: 9e3c577f-a25d-42f5-a809-61dfb63a52de...
+2024-12-06 08:57:48,588 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:57:48,588 - INFO - number of orbitals:  85
+2024-12-06 08:57:48,588 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-06 08:57:48,589 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 08:57:48,589 - INFO - moving on ...
+2024-12-06 08:57:48,589 - INFO - task UUID: daa86ad6-bda9-4d47-a50d-4ec34801bd82...
+2024-12-06 08:57:48,590 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:57:48,590 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:57:48,590 - INFO - number of supporting files: 2
+2024-12-06 08:57:48,590 - INFO - supporting data file UUID: 819ffa8e-51ee-4e78-aa07-17686d7a9488.
+2024-12-06 08:57:48,590 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.gz.
+2024-12-06 08:57:48,590 - INFO - assuming fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.gz is an FCIDUMP file.
+2024-12-06 08:57:48,601 - INFO - number of entries in Hamiltonian_features.csv:  182
+2024-12-06 08:57:48,601 - INFO - instance_data_object_uuid 819ffa8e-51ee-4e78-aa07-17686d7a9488 is already in the feature database.  Skipping it!
+2024-12-06 08:57:48,601 - INFO - supporting data file UUID: 7369a736-b751-4ace-a057-7f6a07194ffa.
+2024-12-06 08:57:48,601 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVTZ.7369a736-b751-4ace-a057-7f6a07194ffa.chk.
+2024-12-06 08:57:48,601 - INFO - assuming h_f_cc-pVTZ.7369a736-b751-4ace-a057-7f6a07194ffa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 08:57:48,601 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
+2024-12-06 08:57:48,602 - INFO - problem_instance UUID: a37c86c0-1937-4f05-83ab-08a5fd104b7e
+2024-12-06 08:57:48,602 - INFO - problem_instance short name: planted_solution_0003
+2024-12-06 08:57:48,602 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 08:57:48,602 - INFO - task UUID: 472bbfb1-c081-4df6-b966-32ce1194ab8c...
+2024-12-06 08:57:48,603 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:57:48,603 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:57:48,603 - INFO - number of supporting files: 1
+2024-12-06 08:57:48,603 - INFO - supporting data file UUID: efddd28a-383d-4929-9335-22e54ba2ffbe.
+2024-12-06 08:57:48,603 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz.
+2024-12-06 08:57:48,603 - INFO - assuming fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz is an FCIDUMP file.
+2024-12-06 08:57:48,615 - INFO - number of entries in Hamiltonian_features.csv:  182
+2024-12-06 08:57:48,615 - INFO - instance_data_object_uuid efddd28a-383d-4929-9335-22e54ba2ffbe is already in the feature database.  Skipping it!
+2024-12-06 08:57:48,615 - INFO - parsing ../problem_instances/problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json
+2024-12-06 08:57:48,615 - INFO - problem_instance UUID: 9bd9cde6-6daa-441a-984e-ae1c1c051e91
+2024-12-06 08:57:48,615 - INFO - problem_instance short name: n2_0
+2024-12-06 08:57:48,615 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 08:57:48,615 - INFO - task UUID: b9c35349-927d-47d5-8e0c-e054bbf4e4e0...
+2024-12-06 08:57:48,616 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:57:48,617 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:57:48,617 - INFO - number of supporting files: 2
+2024-12-06 08:57:48,617 - INFO - supporting data file UUID: 60c52c22-d27a-4544-8b9c-6022507611f9.
+2024-12-06 08:57:48,617 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz.
+2024-12-06 08:57:48,617 - INFO - assuming fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz is an FCIDUMP file.
+2024-12-06 08:57:48,628 - INFO - number of entries in Hamiltonian_features.csv:  182
+2024-12-06 08:57:48,628 - INFO - instance_data_object_uuid 60c52c22-d27a-4544-8b9c-6022507611f9 is already in the feature database.  Skipping it!
+2024-12-06 08:57:48,628 - INFO - supporting data file UUID: a107e4ce-0b43-437a-8c59-c2c249d1798d.
+2024-12-06 08:57:48,628 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk.
+2024-12-06 08:57:48,628 - INFO - assuming n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 08:57:48,628 - INFO - task UUID: 9eed79e4-b195-4474-b280-fe9166a7a241...
+2024-12-06 08:57:48,629 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:57:48,630 - INFO - number of orbitals:  110
+2024-12-06 08:57:48,630 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-06 08:57:48,630 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 08:57:48,630 - INFO - moving on ...
+2024-12-06 08:57:48,630 - INFO - task UUID: 666185aa-b65d-4f73-8846-ae9693388d9d...
+2024-12-06 08:57:48,631 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:57:48,631 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:57:48,631 - INFO - number of supporting files: 2
+2024-12-06 08:57:48,631 - INFO - supporting data file UUID: 48512c28-04a3-4e3b-b6b2-3e4b654c1887.
+2024-12-06 08:57:48,631 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVTZ.48512c28-04a3-4e3b-b6b2-3e4b654c1887.gz.
+2024-12-06 08:57:48,631 - INFO - assuming fcidump.n2_cc-pVTZ.48512c28-04a3-4e3b-b6b2-3e4b654c1887.gz is an FCIDUMP file.
+2024-12-06 08:57:48,643 - INFO - number of entries in Hamiltonian_features.csv:  182
+2024-12-06 08:57:48,643 - INFO - instance_data_object_uuid 48512c28-04a3-4e3b-b6b2-3e4b654c1887 is already in the feature database.  Skipping it!
+2024-12-06 08:57:48,643 - INFO - supporting data file UUID: 5235f91b-19a0-4122-b54f-99051ccf0480.
+2024-12-06 08:57:48,643 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVTZ.5235f91b-19a0-4122-b54f-99051ccf0480.chk.
+2024-12-06 08:57:48,643 - INFO - assuming n2_cc-pVTZ.5235f91b-19a0-4122-b54f-99051ccf0480.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 08:57:48,643 - INFO - parsing ../problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json
+2024-12-06 08:57:48,644 - INFO - problem_instance UUID: b8fe08a4-82fe-4636-9812-b1e0666f95b5
+2024-12-06 08:57:48,644 - INFO - problem_instance short name: Cr_0
+2024-12-06 08:57:48,644 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 08:57:48,644 - INFO - task UUID: 5d85532e-9116-48a1-9810-7925c9ed9c57...
+2024-12-06 08:57:48,645 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:57:48,645 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:57:48,645 - INFO - number of supporting files: 2
+2024-12-06 08:57:48,645 - INFO - supporting data file UUID: be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.
+2024-12-06 08:57:48,645 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr0_vdz.be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.gz.
+2024-12-06 08:57:48,645 - INFO - assuming fcidump.Cr0_vdz.be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.gz is an FCIDUMP file.
+2024-12-06 08:57:48,656 - INFO - number of entries in Hamiltonian_features.csv:  182
+2024-12-06 08:57:48,657 - INFO - instance_data_object_uuid be2e7f6c-ccba-45ce-a42b-bd1d828b2d18 is already in the feature database.  Skipping it!
+2024-12-06 08:57:48,657 - INFO - supporting data file UUID: 40f36526-3534-4688-8bd5-9cb9e1a8a6c8.
+2024-12-06 08:57:48,657 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cr0_vdz.40f36526-3534-4688-8bd5-9cb9e1a8a6c8.chk.
+2024-12-06 08:57:48,657 - INFO - assuming Cr0_vdz.40f36526-3534-4688-8bd5-9cb9e1a8a6c8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 08:57:48,657 - INFO - task UUID: 35b59fd4-e046-4d69-ba52-4b94a7777ac3...
+2024-12-06 08:57:48,658 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:57:48,659 - INFO - number of orbitals:  88
+2024-12-06 08:57:48,659 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-06 08:57:48,659 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 08:57:48,659 - INFO - moving on ...
+2024-12-06 08:57:48,659 - INFO - parsing ../problem_instances/problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json
+2024-12-06 08:57:48,659 - INFO - problem_instance UUID: 5524b5e5-adba-4322-9808-69e75e4335b2
+2024-12-06 08:57:48,659 - INFO - problem_instance short name: h3_c_o_h_0
+2024-12-06 08:57:48,659 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 08:57:48,659 - INFO - task UUID: fc3586af-0290-4a4a-81e1-422a1d331a09...
+2024-12-06 08:57:48,660 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:57:48,661 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:57:48,661 - INFO - number of supporting files: 2
+2024-12-06 08:57:48,661 - INFO - supporting data file UUID: 26a32758-4c43-4add-a12e-7273b2ddfd0e.
+2024-12-06 08:57:48,661 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h3_c_o_h_cc-pVDZ.26a32758-4c43-4add-a12e-7273b2ddfd0e.gz.
+2024-12-06 08:57:48,661 - INFO - assuming fcidump.h3_c_o_h_cc-pVDZ.26a32758-4c43-4add-a12e-7273b2ddfd0e.gz is an FCIDUMP file.
+2024-12-06 08:57:48,672 - INFO - number of entries in Hamiltonian_features.csv:  182
+2024-12-06 08:57:48,673 - INFO - instance_data_object_uuid 26a32758-4c43-4add-a12e-7273b2ddfd0e is already in the feature database.  Skipping it!
+2024-12-06 08:57:48,673 - INFO - supporting data file UUID: fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.
+2024-12-06 08:57:48,673 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h3_c_o_h_cc-pVDZ.fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.chk.
+2024-12-06 08:57:48,673 - INFO - assuming h3_c_o_h_cc-pVDZ.fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 08:57:48,673 - INFO - task UUID: 7ecc9a42-2b18-4179-81ec-583598fa579b...
+2024-12-06 08:57:48,674 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:57:48,674 - INFO - number of orbitals:  116
+2024-12-06 08:57:48,674 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-06 08:57:48,674 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 08:57:48,674 - INFO - moving on ...
+2024-12-06 08:57:48,674 - INFO - parsing ../problem_instances/problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json
+2024-12-06 08:57:48,674 - INFO - problem_instance UUID: 886ad5bf-d487-48c8-b08c-c9f82b84ed5d
+2024-12-06 08:57:48,674 - INFO - problem_instance short name: CuO_0
+2024-12-06 08:57:48,675 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 08:57:48,675 - INFO - task UUID: 37e1f17b-384d-423d-860b-c75b9dcff951...
+2024-12-06 08:57:48,675 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 08:57:48,676 - INFO - attempting to process the Hamiltonian...
+2024-12-06 08:57:48,676 - INFO - number of supporting files: 2
+2024-12-06 08:57:48,676 - INFO - supporting data file UUID: da86aaff-3ca6-4d32-8da2-e1acfe6c31ab.
+2024-12-06 08:57:48,676 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.CuO_vdz.da86aaff-3ca6-4d32-8da2-e1acfe6c31ab.gz.
+2024-12-06 08:57:48,676 - INFO - assuming fcidump.CuO_vdz.da86aaff-3ca6-4d32-8da2-e1acfe6c31ab.gz is an FCIDUMP file.
+2024-12-06 08:57:48,686 - INFO - number of entries in Hamiltonian_features.csv:  182
+2024-12-06 08:57:48,687 - INFO - did NOT find instance_data_object_uuid da86aaff-3ca6-4d32-8da2-e1acfe6c31ab in database.
+2024-12-06 08:57:48,687 - INFO - Processing instance_data_object_uuid da86aaff-3ca6-4d32-8da2-e1acfe6c31ab ...
+2024-12-06 08:57:48,687 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.CuO_vdz.da86aaff-3ca6-4d32-8da2-e1acfe6c31ab.gz...
+2024-12-06 08:57:48,691 - INFO - Connected (version 2.0, client 0)
+2024-12-06 08:57:49,189 - INFO - Authentication (publickey) successful!
+2024-12-06 08:57:49,205 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-06 08:57:58,230 - INFO - [chan 0] sftp session closed.
+2024-12-06 08:57:58,230 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-06 08:57:58,230 - INFO - decompressing file fcidump.CuO_vdz.da86aaff-3ca6-4d32-8da2-e1acfe6c31ab.gz...
+2024-12-06 08:57:59,437 - INFO - this script has been running for 46.86 hours.
+2024-12-06 08:57:59,437 - INFO - ===============================================
+2024-12-06 08:57:59,437 - INFO - calculating Hamiltonian features...
+2024-12-06 08:57:59,437 - INFO - reading data from fcidump.CuO_vdz.da86aaff-3ca6-4d32-8da2-e1acfe6c31ab
+2024-12-06 08:58:09,748 - INFO - finished reading FCIDUMP data.
+2024-12-06 08:58:09,748 - INFO - data['NORB']: 76
+2024-12-06 08:58:09,748 - INFO - len(data['H1']): 76
+2024-12-06 08:58:09,748 - INFO - ao2mo.restore...
+2024-12-06 08:58:09,801 - INFO - done.
+2024-12-06 08:58:09,801 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-06 08:58:09,801 - INFO - done.
+2024-12-06 08:58:09,801 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-06 10:03:33,602 - INFO - done.
+2024-12-06 10:03:33,603 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-06 10:07:48,679 - INFO - done.
+2024-12-06 10:07:48,679 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-06 10:08:16,991 - INFO - done.
+2024-12-06 10:08:16,991 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-06 10:08:23,554 - INFO - done.
+2024-12-06 10:08:23,555 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-06 10:08:23,555 - INFO - done.
+2024-12-06 10:08:23,555 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-06 10:08:23,555 - INFO - done.
+2024-12-06 10:08:26,150 - INFO - Hamiltonian features calculation run time (seconds): 4226.713179
+2024-12-06 10:08:26,151 - INFO - wrote df_eigs to file: df_eigs.da86aaff-3ca6-4d32-8da2-e1acfe6c31ab.bin
+2024-12-06 10:08:26,151 - INFO - deleting file fcidump.CuO_vdz.da86aaff-3ca6-4d32-8da2-e1acfe6c31ab.
+2024-12-06 10:08:26,179 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-06 10:08:26,198 - INFO - this script has been running for 48.03 hours.
+2024-12-06 10:08:26,198 - INFO - supporting data file UUID: c4e62caf-cab0-444f-88f2-ce58f87079f2.
+2024-12-06 10:08:26,199 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/CuO_vdz.c4e62caf-cab0-444f-88f2-ce58f87079f2.chk.
+2024-12-06 10:08:26,199 - INFO - assuming CuO_vdz.c4e62caf-cab0-444f-88f2-ce58f87079f2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:26,199 - INFO - parsing ../problem_instances/problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json
+2024-12-06 10:08:26,199 - INFO - problem_instance UUID: 9b8083ab-ea59-47db-894c-95a0d2ba3cb6
+2024-12-06 10:08:26,199 - INFO - problem_instance short name: h2_o_0
+2024-12-06 10:08:26,199 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 10:08:26,199 - INFO - task UUID: 80d75334-b878-41ec-99a8-b21277f3df60...
+2024-12-06 10:08:26,200 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,201 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,201 - INFO - number of supporting files: 2
+2024-12-06 10:08:26,201 - INFO - supporting data file UUID: 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.
+2024-12-06 10:08:26,201 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz.
+2024-12-06 10:08:26,201 - INFO - assuming fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz is an FCIDUMP file.
+2024-12-06 10:08:26,213 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,213 - INFO - instance_data_object_uuid 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17 is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,213 - INFO - supporting data file UUID: 3a9877c5-bdd8-42e6-82de-5017afd0758b.
+2024-12-06 10:08:26,213 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk.
+2024-12-06 10:08:26,213 - INFO - assuming h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:26,213 - INFO - task UUID: 5e576716-0df8-4712-8f03-ea1ac3808e35...
+2024-12-06 10:08:26,214 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,215 - INFO - number of orbitals:  115
+2024-12-06 10:08:26,215 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-06 10:08:26,215 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 10:08:26,215 - INFO - moving on ...
+2024-12-06 10:08:26,215 - INFO - task UUID: 4e395cc5-b5d2-4b82-95a2-1276262386c8...
+2024-12-06 10:08:26,216 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,216 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,216 - INFO - number of supporting files: 2
+2024-12-06 10:08:26,216 - INFO - supporting data file UUID: dd869557-00f9-421f-ab39-faa9d8e05df2.
+2024-12-06 10:08:26,216 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVTZ.dd869557-00f9-421f-ab39-faa9d8e05df2.gz.
+2024-12-06 10:08:26,216 - INFO - assuming fcidump.h2_o_cc-pVTZ.dd869557-00f9-421f-ab39-faa9d8e05df2.gz is an FCIDUMP file.
+2024-12-06 10:08:26,227 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,227 - INFO - instance_data_object_uuid dd869557-00f9-421f-ab39-faa9d8e05df2 is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,227 - INFO - supporting data file UUID: 8d8f097e-dd3e-48ed-8cb8-204760a8cfa4.
+2024-12-06 10:08:26,227 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVTZ.8d8f097e-dd3e-48ed-8cb8-204760a8cfa4.chk.
+2024-12-06 10:08:26,227 - INFO - assuming h2_o_cc-pVTZ.8d8f097e-dd3e-48ed-8cb8-204760a8cfa4.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:26,227 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
+2024-12-06 10:08:26,228 - INFO - problem_instance UUID: b57eb979-5c09-4974-97b4-5862e109a1ae
+2024-12-06 10:08:26,228 - INFO - problem_instance short name: planted_solution_0008
+2024-12-06 10:08:26,228 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 10:08:26,228 - INFO - task UUID: af56de36-35aa-44b9-8eb7-b9c1e8f7d0f3...
+2024-12-06 10:08:26,229 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,229 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,229 - INFO - number of supporting files: 1
+2024-12-06 10:08:26,229 - INFO - supporting data file UUID: 44060124-8f2d-4a91-80a9-5a29f0f4f716.
+2024-12-06 10:08:26,229 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz.
+2024-12-06 10:08:26,229 - INFO - assuming fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz is an FCIDUMP file.
+2024-12-06 10:08:26,240 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,240 - INFO - instance_data_object_uuid 44060124-8f2d-4a91-80a9-5a29f0f4f716 is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,240 - INFO - parsing ../problem_instances/problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json
+2024-12-06 10:08:26,240 - INFO - problem_instance UUID: e48e7467-1fcd-478b-a599-f4ce881c57b9
+2024-12-06 10:08:26,240 - INFO - problem_instance short name: li_f_0
+2024-12-06 10:08:26,240 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 10:08:26,241 - INFO - task UUID: 80043b93-039c-4d5a-abcb-84b8f25f7abb...
+2024-12-06 10:08:26,242 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,242 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,242 - INFO - number of supporting files: 2
+2024-12-06 10:08:26,242 - INFO - supporting data file UUID: 19cf5a4d-e90f-4ab1-a062-b20089724a63.
+2024-12-06 10:08:26,242 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz.
+2024-12-06 10:08:26,242 - INFO - assuming fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz is an FCIDUMP file.
+2024-12-06 10:08:26,253 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,253 - INFO - instance_data_object_uuid 19cf5a4d-e90f-4ab1-a062-b20089724a63 is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,253 - INFO - supporting data file UUID: e04452b6-2617-4dd7-a493-1d3e5e02639a.
+2024-12-06 10:08:26,253 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk.
+2024-12-06 10:08:26,253 - INFO - assuming li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:26,253 - INFO - task UUID: 0485949f-722c-49ee-a748-eec54801f021...
+2024-12-06 10:08:26,254 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,255 - INFO - number of orbitals:  110
+2024-12-06 10:08:26,255 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-06 10:08:26,255 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 10:08:26,255 - INFO - moving on ...
+2024-12-06 10:08:26,255 - INFO - task UUID: b80345ff-5df9-4fb3-86ab-0a25188b296d...
+2024-12-06 10:08:26,256 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,256 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,256 - INFO - number of supporting files: 2
+2024-12-06 10:08:26,256 - INFO - supporting data file UUID: c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.
+2024-12-06 10:08:26,256 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVTZ.c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.gz.
+2024-12-06 10:08:26,256 - INFO - assuming fcidump.li_f_cc-pVTZ.c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.gz is an FCIDUMP file.
+2024-12-06 10:08:26,267 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,268 - INFO - instance_data_object_uuid c0df5db1-1bc0-40f5-9cff-6aa2867aba7c is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,268 - INFO - supporting data file UUID: b2aa1a42-9ae2-4fb8-b947-725b7cfe1124.
+2024-12-06 10:08:26,268 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVTZ.b2aa1a42-9ae2-4fb8-b947-725b7cfe1124.chk.
+2024-12-06 10:08:26,268 - INFO - assuming li_f_cc-pVTZ.b2aa1a42-9ae2-4fb8-b947-725b7cfe1124.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:26,268 - INFO - parsing ../problem_instances/problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json
+2024-12-06 10:08:26,268 - INFO - problem_instance UUID: 1d0b8322-24b3-407a-8246-07444bb020be
+2024-12-06 10:08:26,268 - INFO - problem_instance short name: s_o2_0
+2024-12-06 10:08:26,268 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 10:08:26,268 - INFO - task UUID: c7cd47fa-1bbd-4859-a0c8-3fd5c287c6db...
+2024-12-06 10:08:26,269 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,269 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,270 - INFO - number of supporting files: 2
+2024-12-06 10:08:26,270 - INFO - supporting data file UUID: 42f8e26e-4707-41e4-8b0a-c099a8a4145c.
+2024-12-06 10:08:26,270 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.s_o2_cc-pVDZ.42f8e26e-4707-41e4-8b0a-c099a8a4145c.gz.
+2024-12-06 10:08:26,270 - INFO - assuming fcidump.s_o2_cc-pVDZ.42f8e26e-4707-41e4-8b0a-c099a8a4145c.gz is an FCIDUMP file.
+2024-12-06 10:08:26,281 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,281 - INFO - instance_data_object_uuid 42f8e26e-4707-41e4-8b0a-c099a8a4145c is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,281 - INFO - supporting data file UUID: 8fff4715-cce7-4f70-8fda-582dc3ce714f.
+2024-12-06 10:08:26,281 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/s_o2_cc-pVDZ.8fff4715-cce7-4f70-8fda-582dc3ce714f.chk.
+2024-12-06 10:08:26,281 - INFO - assuming s_o2_cc-pVDZ.8fff4715-cce7-4f70-8fda-582dc3ce714f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:26,281 - INFO - task UUID: 84243fc5-4284-4393-bb1d-b73bf600eb26...
+2024-12-06 10:08:26,282 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,283 - INFO - number of orbitals:  94
+2024-12-06 10:08:26,283 - INFO - too many orbitals!  we are only considering max_num_orbitals 80.
+2024-12-06 10:08:26,283 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 10:08:26,283 - INFO - moving on ...
+2024-12-06 10:08:26,283 - INFO - parsing ../problem_instances/problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json
+2024-12-06 10:08:26,283 - INFO - problem_instance UUID: 886ad5bf-d487-48c8-b08c-c9f82b84ed5d
+2024-12-06 10:08:26,283 - INFO - problem_instance short name: CuO_0
+2024-12-06 10:08:26,283 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 10:08:26,283 - INFO - task UUID: 37e1f17b-384d-423d-860b-c75b9dcff951...
+2024-12-06 10:08:26,284 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,284 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,284 - INFO - number of supporting files: 2
+2024-12-06 10:08:26,284 - INFO - supporting data file UUID: da86aaff-3ca6-4d32-8da2-e1acfe6c31ab.
+2024-12-06 10:08:26,284 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.CuO_vdz.da86aaff-3ca6-4d32-8da2-e1acfe6c31ab.gz.
+2024-12-06 10:08:26,284 - INFO - assuming fcidump.CuO_vdz.da86aaff-3ca6-4d32-8da2-e1acfe6c31ab.gz is an FCIDUMP file.
+2024-12-06 10:08:26,295 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,296 - INFO - instance_data_object_uuid da86aaff-3ca6-4d32-8da2-e1acfe6c31ab is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,296 - INFO - supporting data file UUID: c4e62caf-cab0-444f-88f2-ce58f87079f2.
+2024-12-06 10:08:26,296 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/CuO_vdz.c4e62caf-cab0-444f-88f2-ce58f87079f2.chk.
+2024-12-06 10:08:26,296 - INFO - assuming CuO_vdz.c4e62caf-cab0-444f-88f2-ce58f87079f2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:26,296 - INFO - parsing ../problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json
+2024-12-06 10:08:26,296 - INFO - problem_instance UUID: 7ca1486c-06a5-47c1-b8ab-eab491ffc68b
+2024-12-06 10:08:26,296 - INFO - problem_instance short name: c_h2_singlet_0
+2024-12-06 10:08:26,296 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 10:08:26,296 - INFO - task UUID: 5f0ac7ac-1dcc-46a6-bfa0-6e76c73a0bdd...
+2024-12-06 10:08:26,297 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,298 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,298 - INFO - number of supporting files: 2
+2024-12-06 10:08:26,298 - INFO - supporting data file UUID: 290cfb48-dbdd-4915-bbaf-b0bc69fa070c.
+2024-12-06 10:08:26,298 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz.
+2024-12-06 10:08:26,298 - INFO - assuming fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz is an FCIDUMP file.
+2024-12-06 10:08:26,309 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,310 - INFO - instance_data_object_uuid 290cfb48-dbdd-4915-bbaf-b0bc69fa070c is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,310 - INFO - supporting data file UUID: c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.
+2024-12-06 10:08:26,310 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk.
+2024-12-06 10:08:26,310 - INFO - assuming c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:26,310 - INFO - task UUID: 6a16e45d-545d-4827-9617-3c83fb323a97...
+2024-12-06 10:08:26,311 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,311 - INFO - number of orbitals:  115
+2024-12-06 10:08:26,311 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 10:08:26,311 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 10:08:26,311 - INFO - moving on ...
+2024-12-06 10:08:26,311 - INFO - task UUID: 8fa0ddcf-9b98-4144-8250-522f38c28b02...
+2024-12-06 10:08:26,312 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,313 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,313 - INFO - number of supporting files: 2
+2024-12-06 10:08:26,313 - INFO - supporting data file UUID: 59fca8b4-25f4-44f7-b961-34d6a4037051.
+2024-12-06 10:08:26,313 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVTZ.59fca8b4-25f4-44f7-b961-34d6a4037051.gz.
+2024-12-06 10:08:26,313 - INFO - assuming fcidump.c_h2_singlet_cc-pVTZ.59fca8b4-25f4-44f7-b961-34d6a4037051.gz is an FCIDUMP file.
+2024-12-06 10:08:26,324 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,324 - INFO - instance_data_object_uuid 59fca8b4-25f4-44f7-b961-34d6a4037051 is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,324 - INFO - supporting data file UUID: 3accd35c-ae52-4f9b-9a98-a9069b1768d3.
+2024-12-06 10:08:26,324 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVTZ.3accd35c-ae52-4f9b-9a98-a9069b1768d3.chk.
+2024-12-06 10:08:26,324 - INFO - assuming c_h2_singlet_cc-pVTZ.3accd35c-ae52-4f9b-9a98-a9069b1768d3.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:26,324 - INFO - parsing ../problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-06 10:08:26,324 - INFO - problem_instance UUID: c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7
+2024-12-06 10:08:26,324 - INFO - problem_instance short name: Sc_1
+2024-12-06 10:08:26,324 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 10:08:26,324 - INFO - task UUID: ca6f7678-0952-4fe4-83fe-c4455a682132...
+2024-12-06 10:08:26,325 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,326 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,326 - INFO - number of supporting files: 2
+2024-12-06 10:08:26,326 - INFO - supporting data file UUID: 75228927-fac3-4caf-9e09-1fdfe51098a3.
+2024-12-06 10:08:26,326 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc1_vdz.75228927-fac3-4caf-9e09-1fdfe51098a3.gz.
+2024-12-06 10:08:26,326 - INFO - assuming fcidump.Sc1_vdz.75228927-fac3-4caf-9e09-1fdfe51098a3.gz is an FCIDUMP file.
+2024-12-06 10:08:26,336 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,337 - INFO - instance_data_object_uuid 75228927-fac3-4caf-9e09-1fdfe51098a3 is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,337 - INFO - supporting data file UUID: 5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.
+2024-12-06 10:08:26,337 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Sc1_vdz.5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.chk.
+2024-12-06 10:08:26,337 - INFO - assuming Sc1_vdz.5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:26,337 - INFO - task UUID: 10119019-eea2-45c9-a748-e206780c4235...
+2024-12-06 10:08:26,338 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,338 - INFO - number of orbitals:  135
+2024-12-06 10:08:26,338 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 10:08:26,338 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 10:08:26,338 - INFO - moving on ...
+2024-12-06 10:08:26,338 - INFO - task UUID: 78d5e5ba-0b2c-4cfe-92c5-f1c749150015...
+2024-12-06 10:08:26,339 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,340 - INFO - number of orbitals:  88
+2024-12-06 10:08:26,340 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 10:08:26,340 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 10:08:26,340 - INFO - moving on ...
+2024-12-06 10:08:26,340 - INFO - parsing ../problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json
+2024-12-06 10:08:26,340 - INFO - problem_instance UUID: 3987b2dd-25bc-44e2-b516-dbc3f670a9c3
+2024-12-06 10:08:26,340 - INFO - problem_instance short name: c_o2_0
+2024-12-06 10:08:26,340 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 10:08:26,340 - INFO - task UUID: 615c9d78-2b84-4c7b-ab6b-ba05b188f50a...
+2024-12-06 10:08:26,341 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,341 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,341 - INFO - number of supporting files: 2
+2024-12-06 10:08:26,341 - INFO - supporting data file UUID: b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.
+2024-12-06 10:08:26,341 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz.
+2024-12-06 10:08:26,341 - INFO - assuming fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz is an FCIDUMP file.
+2024-12-06 10:08:26,352 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,352 - INFO - instance_data_object_uuid b45cfaee-dd16-4f80-963d-ab0f9cc4dab5 is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,352 - INFO - supporting data file UUID: 6220544f-c707-41a9-ad9a-40ff8ecd9806.
+2024-12-06 10:08:26,352 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o2_cc-pVDZ.6220544f-c707-41a9-ad9a-40ff8ecd9806.chk.
+2024-12-06 10:08:26,353 - INFO - assuming c_o2_cc-pVDZ.6220544f-c707-41a9-ad9a-40ff8ecd9806.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:26,353 - INFO - task UUID: a091c1a1-bde2-4a83-bf58-5010f7a8e1d4...
+2024-12-06 10:08:26,354 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,354 - INFO - number of orbitals:  90
+2024-12-06 10:08:26,354 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 10:08:26,354 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 10:08:26,354 - INFO - moving on ...
+2024-12-06 10:08:26,354 - INFO - parsing ../problem_instances/problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json
+2024-12-06 10:08:26,354 - INFO - problem_instance UUID: d5c7ab73-dfc1-499e-9027-601476004107
+2024-12-06 10:08:26,354 - INFO - problem_instance short name: Cu_1
+2024-12-06 10:08:26,354 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 10:08:26,354 - INFO - task UUID: 5f5fee92-5821-4d38-a54a-d204660f205f...
+2024-12-06 10:08:26,355 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,356 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,356 - INFO - number of supporting files: 2
+2024-12-06 10:08:26,356 - INFO - supporting data file UUID: 6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.
+2024-12-06 10:08:26,356 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu1_vdz.6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.gz.
+2024-12-06 10:08:26,356 - INFO - assuming fcidump.Cu1_vdz.6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.gz is an FCIDUMP file.
+2024-12-06 10:08:26,367 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,367 - INFO - instance_data_object_uuid 6facf2d4-6cb3-49b6-8b66-3bd21c1461ec is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,367 - INFO - supporting data file UUID: 36737c9f-2f69-4963-91a1-daf7a2a3fcfd.
+2024-12-06 10:08:26,367 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cu1_vdz.36737c9f-2f69-4963-91a1-daf7a2a3fcfd.chk.
+2024-12-06 10:08:26,367 - INFO - assuming Cu1_vdz.36737c9f-2f69-4963-91a1-daf7a2a3fcfd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:26,367 - INFO - task UUID: 1c7f5399-8982-4daf-81a5-7cef4e4588cc...
+2024-12-06 10:08:26,368 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,369 - INFO - number of orbitals:  88
+2024-12-06 10:08:26,369 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 10:08:26,369 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 10:08:26,369 - INFO - moving on ...
+2024-12-06 10:08:26,369 - INFO - parsing ../problem_instances/problem_instance.ozone.9560107e-f1ad-4480-aa51-ef03edda6e19.json
+2024-12-06 10:08:26,369 - INFO - problem_instance UUID: 9560107e-f1ad-4480-aa51-ef03edda6e19
+2024-12-06 10:08:26,369 - INFO - problem_instance short name: ozone
+2024-12-06 10:08:26,369 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-06 10:08:26,369 - INFO - task UUID: 881f5275-83eb-470c-80fe-eebb7ced30e9...
+2024-12-06 10:08:26,369 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 10:08:26,369 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 10:08:26,369 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 10:08:26,370 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,371 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,371 - INFO - number of supporting files: 1
+2024-12-06 10:08:26,371 - INFO - supporting data file UUID: b0c72570-cf06-4ecc-ae64-52a65720c849.
+2024-12-06 10:08:26,371 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_cc-pvdz.b0c72570-cf06-4ecc-ae64-52a65720c849.gz.
+2024-12-06 10:08:26,371 - INFO - assuming FCIDUMP_g_ring_b_cc-pvdz.b0c72570-cf06-4ecc-ae64-52a65720c849.gz is an FCIDUMP file.
+2024-12-06 10:08:26,382 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,383 - INFO - instance_data_object_uuid b0c72570-cf06-4ecc-ae64-52a65720c849 is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,383 - INFO - task UUID: e0de65ed-e45e-46e0-a57b-c6ad4efbdafe...
+2024-12-06 10:08:26,383 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 10:08:26,383 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 10:08:26,383 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 10:08:26,384 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,385 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,385 - INFO - number of supporting files: 1
+2024-12-06 10:08:26,385 - INFO - supporting data file UUID: 598f7475-c056-4a46-8d20-5159c73e5d02.
+2024-12-06 10:08:26,385 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz.
+2024-12-06 10:08:26,385 - INFO - assuming FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz is an FCIDUMP file.
+2024-12-06 10:08:26,396 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,396 - INFO - instance_data_object_uuid 598f7475-c056-4a46-8d20-5159c73e5d02 is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,396 - INFO - task UUID: 6918e02b-1e04-40bf-a800-1c9ed100d261...
+2024-12-06 10:08:26,396 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 10:08:26,396 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 10:08:26,396 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 10:08:26,397 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,398 - INFO - number of orbitals:  90
+2024-12-06 10:08:26,398 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 10:08:26,398 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 10:08:26,398 - INFO - moving on ...
+2024-12-06 10:08:26,398 - INFO - task UUID: a2ad41b8-37bb-44e1-be3e-df1052952e9c...
+2024-12-06 10:08:26,398 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 10:08:26,398 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 10:08:26,398 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 10:08:26,399 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,400 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,400 - INFO - number of supporting files: 1
+2024-12-06 10:08:26,400 - INFO - supporting data file UUID: 1a42101c-3c00-4105-8ed3-9275bf0d18db.
+2024-12-06 10:08:26,400 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_cc-pvdz.1a42101c-3c00-4105-8ed3-9275bf0d18db.gz.
+2024-12-06 10:08:26,400 - INFO - assuming FCIDUMP_g_bent_b_cc-pvdz.1a42101c-3c00-4105-8ed3-9275bf0d18db.gz is an FCIDUMP file.
+2024-12-06 10:08:26,411 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,411 - INFO - instance_data_object_uuid 1a42101c-3c00-4105-8ed3-9275bf0d18db is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,411 - INFO - task UUID: b4968ccd-6711-4173-8f80-f16094b3e0cd...
+2024-12-06 10:08:26,411 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 10:08:26,412 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 10:08:26,412 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 10:08:26,413 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,413 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,413 - INFO - number of supporting files: 1
+2024-12-06 10:08:26,414 - INFO - supporting data file UUID: 93698b08-3188-4961-b551-50ac2c1e62b3.
+2024-12-06 10:08:26,414 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz.
+2024-12-06 10:08:26,414 - INFO - assuming FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz is an FCIDUMP file.
+2024-12-06 10:08:26,424 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,425 - INFO - instance_data_object_uuid 93698b08-3188-4961-b551-50ac2c1e62b3 is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,425 - INFO - task UUID: ee2925f1-a302-4c21-b33c-5cb30b10270f...
+2024-12-06 10:08:26,425 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 10:08:26,425 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 10:08:26,425 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 10:08:26,426 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,427 - INFO - number of orbitals:  90
+2024-12-06 10:08:26,427 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 10:08:26,427 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 10:08:26,427 - INFO - moving on ...
+2024-12-06 10:08:26,427 - INFO - parsing ../problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json
+2024-12-06 10:08:26,427 - INFO - problem_instance UUID: e2212cdf-adef-454a-b218-05041d723c55
+2024-12-06 10:08:26,427 - INFO - problem_instance short name: MnO_0
+2024-12-06 10:08:26,427 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 10:08:26,427 - INFO - task UUID: f0ee8150-86e2-4f9e-ae35-95af38f3c69e...
+2024-12-06 10:08:26,428 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,428 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,428 - INFO - number of supporting files: 2
+2024-12-06 10:08:26,428 - INFO - supporting data file UUID: 55355f72-52f0-427d-b5ac-3b41666ca5fb.
+2024-12-06 10:08:26,429 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.MnO_vdz.55355f72-52f0-427d-b5ac-3b41666ca5fb.gz.
+2024-12-06 10:08:26,429 - INFO - assuming fcidump.MnO_vdz.55355f72-52f0-427d-b5ac-3b41666ca5fb.gz is an FCIDUMP file.
+2024-12-06 10:08:26,439 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,440 - INFO - instance_data_object_uuid 55355f72-52f0-427d-b5ac-3b41666ca5fb is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,440 - INFO - supporting data file UUID: fcdc3853-9542-4586-a0bc-9ec19df6a63a.
+2024-12-06 10:08:26,440 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/MnO_vdz.fcdc3853-9542-4586-a0bc-9ec19df6a63a.chk.
+2024-12-06 10:08:26,440 - INFO - assuming MnO_vdz.fcdc3853-9542-4586-a0bc-9ec19df6a63a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:26,440 - INFO - parsing ../problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
+2024-12-06 10:08:26,440 - INFO - problem_instance UUID: dc8bdc56-5ebd-4996-6b81-81b1a06d8c76
+2024-12-06 10:08:26,440 - INFO - problem_instance short name: blue_dimer
+2024-12-06 10:08:26,440 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-06 10:08:26,440 - INFO - task UUID: 9da97ef6-4bad-4c82-8576-9b8e539a7ba8...
+2024-12-06 10:08:26,440 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 10:08:26,441 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 10:08:26,441 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 10:08:26,442 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,442 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,442 - INFO - number of supporting files: 1
+2024-12-06 10:08:26,442 - INFO - supporting data file UUID: 46967cfc-d867-40e8-bef0-9655c46cef29.
+2024-12-06 10:08:26,442 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz.
+2024-12-06 10:08:26,443 - INFO - assuming fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz is an FCIDUMP file.
+2024-12-06 10:08:26,453 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,454 - INFO - instance_data_object_uuid 46967cfc-d867-40e8-bef0-9655c46cef29 is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,454 - INFO - task UUID: f20db1b1-86e3-4ddf-96ff-a6d37f331935...
+2024-12-06 10:08:26,454 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 10:08:26,454 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 10:08:26,454 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 10:08:26,455 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,456 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,456 - INFO - number of supporting files: 1
+2024-12-06 10:08:26,456 - INFO - supporting data file UUID: 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.
+2024-12-06 10:08:26,456 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz.
+2024-12-06 10:08:26,456 - INFO - assuming fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz is an FCIDUMP file.
+2024-12-06 10:08:26,466 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,467 - INFO - instance_data_object_uuid 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5 is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,467 - INFO - task UUID: 742be33c-0982-4b06-b324-1d86242e28d9...
+2024-12-06 10:08:26,467 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 10:08:26,467 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 10:08:26,467 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 10:08:26,468 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,469 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,469 - INFO - number of supporting files: 1
+2024-12-06 10:08:26,469 - INFO - supporting data file UUID: 7db0f859-073f-46af-9325-016a67229a4b.
+2024-12-06 10:08:26,469 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz.
+2024-12-06 10:08:26,469 - INFO - assuming fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz is an FCIDUMP file.
+2024-12-06 10:08:26,479 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,480 - INFO - instance_data_object_uuid 7db0f859-073f-46af-9325-016a67229a4b is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,480 - INFO - task UUID: 3b49563d-948a-4ecb-84a0-d3c0c2c0d217...
+2024-12-06 10:08:26,480 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 10:08:26,480 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 10:08:26,480 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 10:08:26,481 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,482 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,482 - INFO - number of supporting files: 1
+2024-12-06 10:08:26,482 - INFO - supporting data file UUID: 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.
+2024-12-06 10:08:26,482 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz.
+2024-12-06 10:08:26,482 - INFO - assuming fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz is an FCIDUMP file.
+2024-12-06 10:08:26,493 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,493 - INFO - instance_data_object_uuid 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,493 - INFO - task UUID: 950da653-13ce-4cd7-95d8-5045ab03d4bc...
+2024-12-06 10:08:26,493 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 10:08:26,493 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 10:08:26,493 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 10:08:26,494 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,495 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,495 - INFO - number of supporting files: 1
+2024-12-06 10:08:26,495 - INFO - supporting data file UUID: a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.
+2024-12-06 10:08:26,495 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz.
+2024-12-06 10:08:26,495 - INFO - assuming fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz is an FCIDUMP file.
+2024-12-06 10:08:26,506 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,506 - INFO - instance_data_object_uuid a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,507 - INFO - task UUID: 13821f5c-78a6-485c-9006-a17a234cde9f...
+2024-12-06 10:08:26,507 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 10:08:26,507 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 10:08:26,507 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 10:08:26,508 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,509 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,509 - INFO - number of supporting files: 1
+2024-12-06 10:08:26,509 - INFO - supporting data file UUID: d9707874-28d5-48b6-824e-a2e6c8753437.
+2024-12-06 10:08:26,509 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz.
+2024-12-06 10:08:26,509 - INFO - assuming fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz is an FCIDUMP file.
+2024-12-06 10:08:26,520 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,521 - INFO - instance_data_object_uuid d9707874-28d5-48b6-824e-a2e6c8753437 is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,521 - INFO - task UUID: 765594e5-44ac-41a2-89a7-f2ac03536379...
+2024-12-06 10:08:26,521 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 10:08:26,521 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 10:08:26,521 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 10:08:26,522 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,523 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,523 - INFO - number of supporting files: 1
+2024-12-06 10:08:26,523 - INFO - supporting data file UUID: 727ab190-e399-4bb6-a9b3-20ae57789bac.
+2024-12-06 10:08:26,523 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz.
+2024-12-06 10:08:26,523 - INFO - assuming fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz is an FCIDUMP file.
+2024-12-06 10:08:26,534 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,534 - INFO - instance_data_object_uuid 727ab190-e399-4bb6-a9b3-20ae57789bac is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,534 - INFO - task UUID: 858b9683-fc6c-4ebe-8c33-27f0d848f24f...
+2024-12-06 10:08:26,534 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 10:08:26,535 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 10:08:26,535 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 10:08:26,536 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,537 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,537 - INFO - number of supporting files: 1
+2024-12-06 10:08:26,537 - INFO - supporting data file UUID: e986eb83-6b9d-439e-85ca-a9b931eef4a2.
+2024-12-06 10:08:26,537 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz.
+2024-12-06 10:08:26,537 - INFO - assuming fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz is an FCIDUMP file.
+2024-12-06 10:08:26,549 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,549 - INFO - instance_data_object_uuid e986eb83-6b9d-439e-85ca-a9b931eef4a2 is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,549 - INFO - task UUID: 1a013e9f-7eab-4a1b-b486-1d9e2d99e754...
+2024-12-06 10:08:26,549 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 10:08:26,549 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 10:08:26,550 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 10:08:26,551 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,552 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,552 - INFO - number of supporting files: 1
+2024-12-06 10:08:26,552 - INFO - supporting data file UUID: 6bf3207c-664b-4ed3-8e74-82b42e277234.
+2024-12-06 10:08:26,552 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz.
+2024-12-06 10:08:26,552 - INFO - assuming fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz is an FCIDUMP file.
+2024-12-06 10:08:26,563 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,563 - INFO - instance_data_object_uuid 6bf3207c-664b-4ed3-8e74-82b42e277234 is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,563 - INFO - task UUID: 001a0d11-165a-49c5-a334-643023029f40...
+2024-12-06 10:08:26,563 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 10:08:26,564 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 10:08:26,564 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 10:08:26,565 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,565 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,565 - INFO - number of supporting files: 1
+2024-12-06 10:08:26,565 - INFO - supporting data file UUID: fb3ecfad-6450-423e-aa58-d5cddab6f0f6.
+2024-12-06 10:08:26,565 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz.
+2024-12-06 10:08:26,565 - INFO - assuming fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz is an FCIDUMP file.
+2024-12-06 10:08:26,576 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,577 - INFO - instance_data_object_uuid fb3ecfad-6450-423e-aa58-d5cddab6f0f6 is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,577 - INFO - task UUID: 1c9508e3-b9fe-44f1-ae58-c6339ef43f47...
+2024-12-06 10:08:26,577 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 10:08:26,577 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 10:08:26,577 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 10:08:26,578 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,579 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,579 - INFO - number of supporting files: 1
+2024-12-06 10:08:26,579 - INFO - supporting data file UUID: dc406285-bac1-4b99-afbf-06728b7d699b.
+2024-12-06 10:08:26,579 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz.
+2024-12-06 10:08:26,579 - INFO - assuming fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz is an FCIDUMP file.
+2024-12-06 10:08:26,590 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,590 - INFO - instance_data_object_uuid dc406285-bac1-4b99-afbf-06728b7d699b is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,590 - INFO - task UUID: 6713517a-ab65-4381-aae1-0839dcd6c1a0...
+2024-12-06 10:08:26,590 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 10:08:26,590 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 10:08:26,590 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 10:08:26,591 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,592 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,592 - INFO - number of supporting files: 1
+2024-12-06 10:08:26,592 - INFO - supporting data file UUID: af9d6a83-7898-4c13-80eb-a83a533ebf2d.
+2024-12-06 10:08:26,592 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz.
+2024-12-06 10:08:26,592 - INFO - assuming fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz is an FCIDUMP file.
+2024-12-06 10:08:26,603 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,603 - INFO - instance_data_object_uuid af9d6a83-7898-4c13-80eb-a83a533ebf2d is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,603 - INFO - parsing ../problem_instances/problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json
+2024-12-06 10:08:26,612 - INFO - problem_instance UUID: 1448d27d-bfa9-470f-a6c8-864a295b66f4
+2024-12-06 10:08:26,613 - INFO - problem_instance short name: Cu_0
+2024-12-06 10:08:26,613 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 10:08:26,613 - INFO - task UUID: 7f0518e8-e2c8-4912-8268-4de4cd504084...
+2024-12-06 10:08:26,614 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,614 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,614 - INFO - number of supporting files: 2
+2024-12-06 10:08:26,614 - INFO - supporting data file UUID: 48434e2f-f09e-474e-b98c-af180386a258.
+2024-12-06 10:08:26,614 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu0_vdz.48434e2f-f09e-474e-b98c-af180386a258.gz.
+2024-12-06 10:08:26,614 - INFO - assuming fcidump.Cu0_vdz.48434e2f-f09e-474e-b98c-af180386a258.gz is an FCIDUMP file.
+2024-12-06 10:08:26,625 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,625 - INFO - instance_data_object_uuid 48434e2f-f09e-474e-b98c-af180386a258 is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,625 - INFO - supporting data file UUID: 08885387-3319-4489-9487-56a333abf06b.
+2024-12-06 10:08:26,625 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cu0_vdz.08885387-3319-4489-9487-56a333abf06b.chk.
+2024-12-06 10:08:26,625 - INFO - assuming Cu0_vdz.08885387-3319-4489-9487-56a333abf06b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:26,625 - INFO - task UUID: 0f5171c4-cf55-4a82-99a2-c72edebce9c9...
+2024-12-06 10:08:26,626 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,627 - INFO - number of orbitals:  88
+2024-12-06 10:08:26,627 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 10:08:26,627 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 10:08:26,627 - INFO - moving on ...
+2024-12-06 10:08:26,627 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
+2024-12-06 10:08:26,627 - INFO - problem_instance UUID: 8db449b1-265b-4a66-b965-a2b4833a88d1
+2024-12-06 10:08:26,627 - INFO - problem_instance short name: planted_solution_0009
+2024-12-06 10:08:26,627 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 10:08:26,627 - INFO - task UUID: 8f373cb0-952d-48c6-a871-8a10e52e7c19...
+2024-12-06 10:08:26,628 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,628 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,628 - INFO - number of supporting files: 1
+2024-12-06 10:08:26,628 - INFO - supporting data file UUID: bbbbba1c-868c-45a5-b16c-0c17536e83d8.
+2024-12-06 10:08:26,628 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0009.bbbbba1c-868c-45a5-b16c-0c17536e83d8.gz.
+2024-12-06 10:08:26,628 - INFO - assuming fcidump.planted_solution_0009.bbbbba1c-868c-45a5-b16c-0c17536e83d8.gz is an FCIDUMP file.
+2024-12-06 10:08:26,639 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,639 - INFO - instance_data_object_uuid bbbbba1c-868c-45a5-b16c-0c17536e83d8 is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,639 - INFO - parsing ../problem_instances/problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json
+2024-12-06 10:08:26,640 - INFO - problem_instance UUID: 9bd9cde6-6daa-441a-984e-ae1c1c051e91
+2024-12-06 10:08:26,640 - INFO - problem_instance short name: n2_0
+2024-12-06 10:08:26,640 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 10:08:26,640 - INFO - task UUID: b9c35349-927d-47d5-8e0c-e054bbf4e4e0...
+2024-12-06 10:08:26,641 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,641 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,641 - INFO - number of supporting files: 2
+2024-12-06 10:08:26,641 - INFO - supporting data file UUID: 60c52c22-d27a-4544-8b9c-6022507611f9.
+2024-12-06 10:08:26,641 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz.
+2024-12-06 10:08:26,641 - INFO - assuming fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz is an FCIDUMP file.
+2024-12-06 10:08:26,652 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,652 - INFO - instance_data_object_uuid 60c52c22-d27a-4544-8b9c-6022507611f9 is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,652 - INFO - supporting data file UUID: a107e4ce-0b43-437a-8c59-c2c249d1798d.
+2024-12-06 10:08:26,652 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk.
+2024-12-06 10:08:26,652 - INFO - assuming n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:26,652 - INFO - task UUID: 9eed79e4-b195-4474-b280-fe9166a7a241...
+2024-12-06 10:08:26,653 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,654 - INFO - number of orbitals:  110
+2024-12-06 10:08:26,654 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 10:08:26,654 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 10:08:26,654 - INFO - moving on ...
+2024-12-06 10:08:26,654 - INFO - task UUID: 666185aa-b65d-4f73-8846-ae9693388d9d...
+2024-12-06 10:08:26,655 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,655 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,655 - INFO - number of supporting files: 2
+2024-12-06 10:08:26,655 - INFO - supporting data file UUID: 48512c28-04a3-4e3b-b6b2-3e4b654c1887.
+2024-12-06 10:08:26,655 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVTZ.48512c28-04a3-4e3b-b6b2-3e4b654c1887.gz.
+2024-12-06 10:08:26,655 - INFO - assuming fcidump.n2_cc-pVTZ.48512c28-04a3-4e3b-b6b2-3e4b654c1887.gz is an FCIDUMP file.
+2024-12-06 10:08:26,665 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,666 - INFO - instance_data_object_uuid 48512c28-04a3-4e3b-b6b2-3e4b654c1887 is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,666 - INFO - supporting data file UUID: 5235f91b-19a0-4122-b54f-99051ccf0480.
+2024-12-06 10:08:26,666 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVTZ.5235f91b-19a0-4122-b54f-99051ccf0480.chk.
+2024-12-06 10:08:26,666 - INFO - assuming n2_cc-pVTZ.5235f91b-19a0-4122-b54f-99051ccf0480.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:26,666 - INFO - parsing ../problem_instances/problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json
+2024-12-06 10:08:26,666 - INFO - problem_instance UUID: 68f1a091-8652-4095-ba31-56f0e02e27d3
+2024-12-06 10:08:26,666 - INFO - problem_instance short name: si_o_0
+2024-12-06 10:08:26,666 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 10:08:26,666 - INFO - task UUID: 88a6b9fd-e159-4059-9ee5-ba718fd624dc...
+2024-12-06 10:08:26,667 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,667 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,667 - INFO - number of supporting files: 2
+2024-12-06 10:08:26,667 - INFO - supporting data file UUID: ab244b36-ab52-4cce-b50a-2b04d8c548e7.
+2024-12-06 10:08:26,667 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz.
+2024-12-06 10:08:26,667 - INFO - assuming fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz is an FCIDUMP file.
+2024-12-06 10:08:26,678 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,678 - INFO - instance_data_object_uuid ab244b36-ab52-4cce-b50a-2b04d8c548e7 is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,678 - INFO - supporting data file UUID: c2098b79-b369-4b4b-be59-d4e3953debbd.
+2024-12-06 10:08:26,678 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk.
+2024-12-06 10:08:26,678 - INFO - assuming si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:26,678 - INFO - task UUID: cca08104-f5f6-407f-9c62-faadc8f29bec...
+2024-12-06 10:08:26,679 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,680 - INFO - number of orbitals:  114
+2024-12-06 10:08:26,680 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 10:08:26,680 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 10:08:26,680 - INFO - moving on ...
+2024-12-06 10:08:26,680 - INFO - task UUID: 8aa559b0-3aae-4850-a2d7-14e037ce26c0...
+2024-12-06 10:08:26,681 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,681 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,681 - INFO - number of supporting files: 2
+2024-12-06 10:08:26,681 - INFO - supporting data file UUID: 1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7.
+2024-12-06 10:08:26,681 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVTZ.1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7.gz.
+2024-12-06 10:08:26,681 - INFO - assuming fcidump.si_o_cc-pVTZ.1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7.gz is an FCIDUMP file.
+2024-12-06 10:08:26,692 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,692 - INFO - instance_data_object_uuid 1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7 is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,692 - INFO - supporting data file UUID: b37630a8-c0e0-4a2f-950f-b132623cf31c.
+2024-12-06 10:08:26,692 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_o_cc-pVTZ.b37630a8-c0e0-4a2f-950f-b132623cf31c.chk.
+2024-12-06 10:08:26,692 - INFO - assuming si_o_cc-pVTZ.b37630a8-c0e0-4a2f-950f-b132623cf31c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:26,692 - INFO - parsing ../problem_instances/problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json
+2024-12-06 10:08:26,693 - INFO - problem_instance UUID: 127cfea5-8a7d-45a0-9012-949816a0b8d9
+2024-12-06 10:08:26,693 - INFO - problem_instance short name: n_h3_0
+2024-12-06 10:08:26,693 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 10:08:26,693 - INFO - task UUID: 77c3a92c-066c-4043-a4a1-5e8324014d0b...
+2024-12-06 10:08:26,694 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,694 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,694 - INFO - number of supporting files: 2
+2024-12-06 10:08:26,694 - INFO - supporting data file UUID: 9820e181-088a-4b00-8a14-8cafb952ccdd.
+2024-12-06 10:08:26,694 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz.
+2024-12-06 10:08:26,694 - INFO - assuming fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz is an FCIDUMP file.
+2024-12-06 10:08:26,705 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,705 - INFO - instance_data_object_uuid 9820e181-088a-4b00-8a14-8cafb952ccdd is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,705 - INFO - supporting data file UUID: e3cda046-ae0d-47d9-b012-7f1e5f632f71.
+2024-12-06 10:08:26,705 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk.
+2024-12-06 10:08:26,706 - INFO - assuming n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:26,706 - INFO - task UUID: 1094e868-f84e-403b-9b54-50802b1cdb60...
+2024-12-06 10:08:26,707 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,707 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,707 - INFO - number of supporting files: 2
+2024-12-06 10:08:26,707 - INFO - supporting data file UUID: 3b423f54-aa64-4331-a59b-d6c37de1fbb6.
+2024-12-06 10:08:26,707 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n_h3_cc-pVTZ.3b423f54-aa64-4331-a59b-d6c37de1fbb6.gz.
+2024-12-06 10:08:26,707 - INFO - assuming fcidump.n_h3_cc-pVTZ.3b423f54-aa64-4331-a59b-d6c37de1fbb6.gz is an FCIDUMP file.
+2024-12-06 10:08:26,718 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,718 - INFO - instance_data_object_uuid 3b423f54-aa64-4331-a59b-d6c37de1fbb6 is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,718 - INFO - supporting data file UUID: 15125674-abf8-4db2-9db6-9d293b677584.
+2024-12-06 10:08:26,718 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n_h3_cc-pVTZ.15125674-abf8-4db2-9db6-9d293b677584.chk.
+2024-12-06 10:08:26,719 - INFO - assuming n_h3_cc-pVTZ.15125674-abf8-4db2-9db6-9d293b677584.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:26,719 - INFO - parsing ../problem_instances/problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json
+2024-12-06 10:08:26,719 - INFO - problem_instance UUID: 67f72316-2262-44fb-8c0a-e159e1cd0cf0
+2024-12-06 10:08:26,719 - INFO - problem_instance short name: Sc_0
+2024-12-06 10:08:26,719 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 10:08:26,719 - INFO - task UUID: fb87d637-aaab-4e8f-8898-4ecca8bd0fe0...
+2024-12-06 10:08:26,720 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,720 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,720 - INFO - number of supporting files: 2
+2024-12-06 10:08:26,720 - INFO - supporting data file UUID: 9da0b1fb-c6a5-4da5-b390-3920e3c26154.
+2024-12-06 10:08:26,720 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc0_vdz.9da0b1fb-c6a5-4da5-b390-3920e3c26154.gz.
+2024-12-06 10:08:26,720 - INFO - assuming fcidump.Sc0_vdz.9da0b1fb-c6a5-4da5-b390-3920e3c26154.gz is an FCIDUMP file.
+2024-12-06 10:08:26,731 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,731 - INFO - instance_data_object_uuid 9da0b1fb-c6a5-4da5-b390-3920e3c26154 is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,732 - INFO - supporting data file UUID: 11066a5f-4cab-41ed-9bcf-bc34a77d52c6.
+2024-12-06 10:08:26,732 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Sc0_vdz.11066a5f-4cab-41ed-9bcf-bc34a77d52c6.chk.
+2024-12-06 10:08:26,732 - INFO - assuming Sc0_vdz.11066a5f-4cab-41ed-9bcf-bc34a77d52c6.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:26,732 - INFO - task UUID: 96c6a0d7-8a1e-4189-a934-833b80ade346...
+2024-12-06 10:08:26,733 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,733 - INFO - number of orbitals:  135
+2024-12-06 10:08:26,733 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 10:08:26,733 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 10:08:26,733 - INFO - moving on ...
+2024-12-06 10:08:26,733 - INFO - task UUID: dc1da839-0ccc-434c-bf9c-a3874ffc3b1c...
+2024-12-06 10:08:26,734 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,734 - INFO - number of orbitals:  88
+2024-12-06 10:08:26,734 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 10:08:26,734 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 10:08:26,734 - INFO - moving on ...
+2024-12-06 10:08:26,734 - INFO - parsing ../problem_instances/problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json
+2024-12-06 10:08:26,735 - INFO - problem_instance UUID: 33c9a058-7a67-454c-856c-2519ba55b44d
+2024-12-06 10:08:26,735 - INFO - problem_instance short name: Fe_1
+2024-12-06 10:08:26,735 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 10:08:26,735 - INFO - task UUID: a7e26b10-bd6b-457c-978e-9050f6529007...
+2024-12-06 10:08:26,736 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,736 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,736 - INFO - number of supporting files: 2
+2024-12-06 10:08:26,736 - INFO - supporting data file UUID: b57e3b82-2511-4c00-a850-f6aeba98b0b2.
+2024-12-06 10:08:26,736 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe1_vdz.b57e3b82-2511-4c00-a850-f6aeba98b0b2.gz.
+2024-12-06 10:08:26,736 - INFO - assuming fcidump.Fe1_vdz.b57e3b82-2511-4c00-a850-f6aeba98b0b2.gz is an FCIDUMP file.
+2024-12-06 10:08:26,747 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,748 - INFO - instance_data_object_uuid b57e3b82-2511-4c00-a850-f6aeba98b0b2 is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,748 - INFO - supporting data file UUID: eaab709a-c628-4295-85d0-412071d1d7cc.
+2024-12-06 10:08:26,748 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Fe1_vdz.eaab709a-c628-4295-85d0-412071d1d7cc.chk.
+2024-12-06 10:08:26,748 - INFO - assuming Fe1_vdz.eaab709a-c628-4295-85d0-412071d1d7cc.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:26,748 - INFO - task UUID: 6ab8d16c-b8f3-4780-b278-dad81646ca8c...
+2024-12-06 10:08:26,749 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,749 - INFO - number of orbitals:  88
+2024-12-06 10:08:26,749 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 10:08:26,749 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 10:08:26,749 - INFO - moving on ...
+2024-12-06 10:08:26,749 - INFO - parsing ../problem_instances/problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json
+2024-12-06 10:08:26,749 - INFO - problem_instance UUID: 9fbd9b4c-5ea9-4095-af7b-7d4491399e42
+2024-12-06 10:08:26,750 - INFO - problem_instance short name: c2_h4_0
+2024-12-06 10:08:26,750 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 10:08:26,750 - INFO - task UUID: 26423f2e-e3e1-4bbb-b2ff-52bdae87d65b...
+2024-12-06 10:08:26,751 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,751 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,751 - INFO - number of supporting files: 2
+2024-12-06 10:08:26,751 - INFO - supporting data file UUID: 40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.
+2024-12-06 10:08:26,751 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h4_cc-pVDZ.40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.gz.
+2024-12-06 10:08:26,751 - INFO - assuming fcidump.c2_h4_cc-pVDZ.40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.gz is an FCIDUMP file.
+2024-12-06 10:08:26,762 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,762 - INFO - instance_data_object_uuid 40035d66-75b8-4b6e-95e5-8b1a3ff1a61d is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,762 - INFO - supporting data file UUID: f563c847-e680-4452-8320-aa3b4e8aa3b7.
+2024-12-06 10:08:26,762 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h4_cc-pVDZ.f563c847-e680-4452-8320-aa3b4e8aa3b7.chk.
+2024-12-06 10:08:26,762 - INFO - assuming c2_h4_cc-pVDZ.f563c847-e680-4452-8320-aa3b4e8aa3b7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:26,763 - INFO - task UUID: 9757b7c2-d420-4ebb-8da7-38238951a5ca...
+2024-12-06 10:08:26,764 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,764 - INFO - number of orbitals:  116
+2024-12-06 10:08:26,764 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 10:08:26,764 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 10:08:26,764 - INFO - moving on ...
+2024-12-06 10:08:26,764 - INFO - parsing ../problem_instances/problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
+2024-12-06 10:08:26,764 - INFO - problem_instance UUID: a8895776-3583-4884-fbc7-d6f9df21a7ac
+2024-12-06 10:08:26,764 - INFO - problem_instance short name: fe_red
+2024-12-06 10:08:26,764 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-06 10:08:26,764 - INFO - task UUID: 4970c526-817f-4c04-8d7e-797526d5948d...
+2024-12-06 10:08:26,764 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 10:08:26,765 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 10:08:26,765 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 10:08:26,766 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,766 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,766 - INFO - number of supporting files: 1
+2024-12-06 10:08:26,766 - INFO - supporting data file UUID: 79e71b3e-6364-4972-b4b3-07841fa8ba97.
+2024-12-06 10:08:26,766 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.gz.
+2024-12-06 10:08:26,766 - INFO - assuming fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.gz is an FCIDUMP file.
+2024-12-06 10:08:26,778 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,778 - INFO - instance_data_object_uuid 79e71b3e-6364-4972-b4b3-07841fa8ba97 is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,778 - INFO - task UUID: d27fb590-4e90-4d5a-bdb8-37fbf22f528b...
+2024-12-06 10:08:26,778 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 10:08:26,778 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 10:08:26,778 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 10:08:26,779 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,780 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,780 - INFO - number of supporting files: 1
+2024-12-06 10:08:26,780 - INFO - supporting data file UUID: e8f72c80-2fde-4bdc-ac1e-07220942f1c2.
+2024-12-06 10:08:26,780 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.51_6acme_0.2_old.e8f72c80-2fde-4bdc-ac1e-07220942f1c2.gz.
+2024-12-06 10:08:26,780 - INFO - assuming fcidump.51_6acme_0.2_old.e8f72c80-2fde-4bdc-ac1e-07220942f1c2.gz is an FCIDUMP file.
+2024-12-06 10:08:26,791 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,791 - INFO - instance_data_object_uuid e8f72c80-2fde-4bdc-ac1e-07220942f1c2 is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,791 - INFO - task UUID: a7cd2501-2f67-4fcd-b428-f6620f3596fe...
+2024-12-06 10:08:26,791 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 10:08:26,791 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 10:08:26,791 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 10:08:26,793 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,793 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,793 - INFO - number of supporting files: 1
+2024-12-06 10:08:26,793 - INFO - supporting data file UUID: 4854c3ff-b3ce-462b-ab8e-0b132cd880d0.
+2024-12-06 10:08:26,793 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.52_6acme_0.2_old.4854c3ff-b3ce-462b-ab8e-0b132cd880d0.gz.
+2024-12-06 10:08:26,793 - INFO - assuming fcidump.52_6acme_0.2_old.4854c3ff-b3ce-462b-ab8e-0b132cd880d0.gz is an FCIDUMP file.
+2024-12-06 10:08:26,804 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,804 - INFO - instance_data_object_uuid 4854c3ff-b3ce-462b-ab8e-0b132cd880d0 is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,804 - INFO - task UUID: d3bcc63c-57ad-4346-8290-e36447186440...
+2024-12-06 10:08:26,805 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 10:08:26,805 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 10:08:26,805 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 10:08:26,806 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,806 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,806 - INFO - number of supporting files: 1
+2024-12-06 10:08:26,807 - INFO - supporting data file UUID: 379a0693-4ac3-4ff0-be33-7be3f6cad84f.
+2024-12-06 10:08:26,807 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.gz.
+2024-12-06 10:08:26,807 - INFO - assuming fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.gz is an FCIDUMP file.
+2024-12-06 10:08:26,817 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,817 - INFO - instance_data_object_uuid 379a0693-4ac3-4ff0-be33-7be3f6cad84f is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,817 - INFO - task UUID: 41907f9f-923d-49e3-80a9-519962110ae7...
+2024-12-06 10:08:26,818 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 10:08:26,818 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 10:08:26,818 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 10:08:26,819 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,819 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,820 - INFO - number of supporting files: 1
+2024-12-06 10:08:26,820 - INFO - supporting data file UUID: 22ab7092-61bb-401f-ac43-912ec10ea48b.
+2024-12-06 10:08:26,820 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.54_ts56_0.2_old.22ab7092-61bb-401f-ac43-912ec10ea48b.gz.
+2024-12-06 10:08:26,820 - INFO - assuming fcidump.54_ts56_0.2_old.22ab7092-61bb-401f-ac43-912ec10ea48b.gz is an FCIDUMP file.
+2024-12-06 10:08:26,830 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,831 - INFO - instance_data_object_uuid 22ab7092-61bb-401f-ac43-912ec10ea48b is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,831 - INFO - task UUID: ad9ceeaf-d7be-46b7-95a9-15bfd33f5022...
+2024-12-06 10:08:26,831 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 10:08:26,831 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 10:08:26,831 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 10:08:26,832 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,833 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,833 - INFO - number of supporting files: 1
+2024-12-06 10:08:26,833 - INFO - supporting data file UUID: 8a8780b0-a0ba-4b7e-9847-589302123e86.
+2024-12-06 10:08:26,833 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.55_ts56_0.2_old.8a8780b0-a0ba-4b7e-9847-589302123e86.gz.
+2024-12-06 10:08:26,833 - INFO - assuming fcidump.55_ts56_0.2_old.8a8780b0-a0ba-4b7e-9847-589302123e86.gz is an FCIDUMP file.
+2024-12-06 10:08:26,843 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,844 - INFO - instance_data_object_uuid 8a8780b0-a0ba-4b7e-9847-589302123e86 is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,844 - INFO - task UUID: adecdd92-73c7-416d-90da-b7a3da7ed50b...
+2024-12-06 10:08:26,844 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 10:08:26,844 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 10:08:26,844 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 10:08:26,845 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,846 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,846 - INFO - number of supporting files: 1
+2024-12-06 10:08:26,846 - INFO - supporting data file UUID: e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.
+2024-12-06 10:08:26,846 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.gz.
+2024-12-06 10:08:26,846 - INFO - assuming fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.gz is an FCIDUMP file.
+2024-12-06 10:08:26,857 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,857 - INFO - instance_data_object_uuid e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,857 - INFO - task UUID: 03c70feb-49b8-4113-831a-05e3ae55c66b...
+2024-12-06 10:08:26,857 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 10:08:26,857 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 10:08:26,857 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 10:08:26,858 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,859 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,859 - INFO - number of supporting files: 1
+2024-12-06 10:08:26,859 - INFO - supporting data file UUID: eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.
+2024-12-06 10:08:26,859 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.57_5_0.2_old.eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.gz.
+2024-12-06 10:08:26,859 - INFO - assuming fcidump.57_5_0.2_old.eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.gz is an FCIDUMP file.
+2024-12-06 10:08:26,870 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,870 - INFO - instance_data_object_uuid eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047 is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,870 - INFO - task UUID: 0e936335-6370-4587-92f0-02eafaf650ed...
+2024-12-06 10:08:26,870 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 10:08:26,871 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 10:08:26,871 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 10:08:26,872 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,872 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,872 - INFO - number of supporting files: 1
+2024-12-06 10:08:26,872 - INFO - supporting data file UUID: 5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.
+2024-12-06 10:08:26,872 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.58_5_0.2_old.5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.gz.
+2024-12-06 10:08:26,873 - INFO - assuming fcidump.58_5_0.2_old.5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.gz is an FCIDUMP file.
+2024-12-06 10:08:26,883 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,884 - INFO - instance_data_object_uuid 5f3178b5-0ad3-469a-ae08-e9ecdc637ed3 is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,884 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
+2024-12-06 10:08:26,884 - INFO - problem_instance UUID: 42958a3e-8b35-4992-acd8-6711848066c1
+2024-12-06 10:08:26,884 - INFO - problem_instance short name: planted_solution_0006
+2024-12-06 10:08:26,884 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 10:08:26,884 - INFO - task UUID: d28f02ba-d43f-4df9-a01a-f1e8ac326e08...
+2024-12-06 10:08:26,885 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,885 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,886 - INFO - number of supporting files: 1
+2024-12-06 10:08:26,886 - INFO - supporting data file UUID: a4b9a6bd-4479-44b2-b172-642f74396781.
+2024-12-06 10:08:26,886 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz.
+2024-12-06 10:08:26,886 - INFO - assuming fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz is an FCIDUMP file.
+2024-12-06 10:08:26,896 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,897 - INFO - instance_data_object_uuid a4b9a6bd-4479-44b2-b172-642f74396781 is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,897 - INFO - parsing ../problem_instances/problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json
+2024-12-06 10:08:26,897 - INFO - problem_instance UUID: a14a1e28-71c5-4e23-bf6e-dd9662a6df58
+2024-12-06 10:08:26,897 - INFO - problem_instance short name: V_0
+2024-12-06 10:08:26,897 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 10:08:26,897 - INFO - task UUID: 0f0c8766-4bf5-4c1e-991a-9dafe9bc8f27...
+2024-12-06 10:08:26,898 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,899 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,899 - INFO - number of supporting files: 2
+2024-12-06 10:08:26,899 - INFO - supporting data file UUID: 950e31e2-142f-480b-b0d1-174381bdb64a.
+2024-12-06 10:08:26,899 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V0_vdz.950e31e2-142f-480b-b0d1-174381bdb64a.gz.
+2024-12-06 10:08:26,899 - INFO - assuming fcidump.V0_vdz.950e31e2-142f-480b-b0d1-174381bdb64a.gz is an FCIDUMP file.
+2024-12-06 10:08:26,909 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,910 - INFO - instance_data_object_uuid 950e31e2-142f-480b-b0d1-174381bdb64a is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,910 - INFO - supporting data file UUID: 5b236de2-1bb4-442b-8519-0af6e44d857d.
+2024-12-06 10:08:26,910 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/V0_vdz.5b236de2-1bb4-442b-8519-0af6e44d857d.chk.
+2024-12-06 10:08:26,910 - INFO - assuming V0_vdz.5b236de2-1bb4-442b-8519-0af6e44d857d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:26,910 - INFO - task UUID: 338f4b6e-775c-413b-a508-9132659ebbc3...
+2024-12-06 10:08:26,911 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,911 - INFO - number of orbitals:  88
+2024-12-06 10:08:26,911 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 10:08:26,911 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 10:08:26,911 - INFO - moving on ...
+2024-12-06 10:08:26,912 - INFO - parsing ../problem_instances/problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json
+2024-12-06 10:08:26,912 - INFO - problem_instance UUID: 2e61ba35-b6b0-42b5-b3e8-d25bd83145ba
+2024-12-06 10:08:26,912 - INFO - problem_instance short name: p2_0
+2024-12-06 10:08:26,912 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 10:08:26,912 - INFO - task UUID: 084acde0-d1c7-4721-aa45-acb4832e0998...
+2024-12-06 10:08:26,913 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,913 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,913 - INFO - number of supporting files: 2
+2024-12-06 10:08:26,913 - INFO - supporting data file UUID: 7702bafa-2620-4d12-8ec6-e8c6246d385a.
+2024-12-06 10:08:26,913 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz.
+2024-12-06 10:08:26,913 - INFO - assuming fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz is an FCIDUMP file.
+2024-12-06 10:08:26,924 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,925 - INFO - instance_data_object_uuid 7702bafa-2620-4d12-8ec6-e8c6246d385a is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,925 - INFO - supporting data file UUID: f08ade09-d3e1-469c-8d7f-3a6b8734e06e.
+2024-12-06 10:08:26,925 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk.
+2024-12-06 10:08:26,925 - INFO - assuming p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:26,925 - INFO - task UUID: e61df0de-0a97-4204-9fb9-3995c30d7999...
+2024-12-06 10:08:26,926 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,926 - INFO - number of orbitals:  118
+2024-12-06 10:08:26,926 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 10:08:26,926 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 10:08:26,926 - INFO - moving on ...
+2024-12-06 10:08:26,926 - INFO - task UUID: 23a06c81-be81-4f88-98ab-9e7030c909ef...
+2024-12-06 10:08:26,927 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,928 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,928 - INFO - number of supporting files: 2
+2024-12-06 10:08:26,928 - INFO - supporting data file UUID: 1ffb78a3-162a-43a4-a64c-d1d8fb0bce24.
+2024-12-06 10:08:26,928 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p2_cc-pVTZ.1ffb78a3-162a-43a4-a64c-d1d8fb0bce24.gz.
+2024-12-06 10:08:26,928 - INFO - assuming fcidump.p2_cc-pVTZ.1ffb78a3-162a-43a4-a64c-d1d8fb0bce24.gz is an FCIDUMP file.
+2024-12-06 10:08:26,939 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,939 - INFO - instance_data_object_uuid 1ffb78a3-162a-43a4-a64c-d1d8fb0bce24 is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,939 - INFO - supporting data file UUID: e7286181-b703-42a7-ad54-2d3a3e741d61.
+2024-12-06 10:08:26,939 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p2_cc-pVTZ.e7286181-b703-42a7-ad54-2d3a3e741d61.chk.
+2024-12-06 10:08:26,939 - INFO - assuming p2_cc-pVTZ.e7286181-b703-42a7-ad54-2d3a3e741d61.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:26,939 - INFO - parsing ../problem_instances/problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json
+2024-12-06 10:08:26,939 - INFO - problem_instance UUID: 586ce6a9-1876-459e-9b6c-be8bb1c4d1a5
+2024-12-06 10:08:26,940 - INFO - problem_instance short name: h_cl_0
+2024-12-06 10:08:26,940 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 10:08:26,940 - INFO - task UUID: fa3bc2a8-8067-4088-909a-2ddfa655ebfb...
+2024-12-06 10:08:26,941 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,941 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,941 - INFO - number of supporting files: 2
+2024-12-06 10:08:26,941 - INFO - supporting data file UUID: 5373214f-f344-4bdb-8840-5acf3b4c07c2.
+2024-12-06 10:08:26,941 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz.
+2024-12-06 10:08:26,941 - INFO - assuming fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz is an FCIDUMP file.
+2024-12-06 10:08:26,952 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,953 - INFO - instance_data_object_uuid 5373214f-f344-4bdb-8840-5acf3b4c07c2 is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,953 - INFO - supporting data file UUID: 9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.
+2024-12-06 10:08:26,953 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk.
+2024-12-06 10:08:26,953 - INFO - assuming h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:26,953 - INFO - task UUID: 8f39fc4f-91dc-4f67-ab5c-00e8ffc866c4...
+2024-12-06 10:08:26,954 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,954 - INFO - number of orbitals:  89
+2024-12-06 10:08:26,954 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 10:08:26,954 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 10:08:26,954 - INFO - moving on ...
+2024-12-06 10:08:26,954 - INFO - task UUID: f0637f33-3c53-4f01-8cf7-cfd9c6f39a51...
+2024-12-06 10:08:26,955 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,955 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,955 - INFO - number of supporting files: 2
+2024-12-06 10:08:26,955 - INFO - supporting data file UUID: 9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.
+2024-12-06 10:08:26,955 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVTZ.9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.gz.
+2024-12-06 10:08:26,956 - INFO - assuming fcidump.h_cl_cc-pVTZ.9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.gz is an FCIDUMP file.
+2024-12-06 10:08:26,967 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,967 - INFO - instance_data_object_uuid 9ef07114-7e1a-4eba-a9ac-2c71c5fd518a is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,967 - INFO - supporting data file UUID: 438599fa-dfe3-43b1-b0d9-e3d94412d2bb.
+2024-12-06 10:08:26,967 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVTZ.438599fa-dfe3-43b1-b0d9-e3d94412d2bb.chk.
+2024-12-06 10:08:26,967 - INFO - assuming h_cl_cc-pVTZ.438599fa-dfe3-43b1-b0d9-e3d94412d2bb.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:26,967 - INFO - parsing ../problem_instances/problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json
+2024-12-06 10:08:26,967 - INFO - problem_instance UUID: 2140edd4-8eb3-4270-b753-278334998e3d
+2024-12-06 10:08:26,967 - INFO - problem_instance short name: CrO_0
+2024-12-06 10:08:26,967 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 10:08:26,967 - INFO - task UUID: e0101b06-dfd6-4caa-8580-a9815b225204...
+2024-12-06 10:08:26,969 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,969 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,969 - INFO - number of supporting files: 2
+2024-12-06 10:08:26,969 - INFO - supporting data file UUID: b9a18106-c719-4d0c-af12-30ded772eb55.
+2024-12-06 10:08:26,969 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.CrO_vdz.b9a18106-c719-4d0c-af12-30ded772eb55.gz.
+2024-12-06 10:08:26,969 - INFO - assuming fcidump.CrO_vdz.b9a18106-c719-4d0c-af12-30ded772eb55.gz is an FCIDUMP file.
+2024-12-06 10:08:26,980 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,980 - INFO - instance_data_object_uuid b9a18106-c719-4d0c-af12-30ded772eb55 is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,980 - INFO - supporting data file UUID: 59764ee7-250e-4e06-89c7-e9cdc5850196.
+2024-12-06 10:08:26,980 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/CrO_vdz.59764ee7-250e-4e06-89c7-e9cdc5850196.chk.
+2024-12-06 10:08:26,980 - INFO - assuming CrO_vdz.59764ee7-250e-4e06-89c7-e9cdc5850196.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:26,980 - INFO - parsing ../problem_instances/problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json
+2024-12-06 10:08:26,981 - INFO - problem_instance UUID: 0ca102a7-dad4-4d42-8c73-9acfa45378d7
+2024-12-06 10:08:26,981 - INFO - problem_instance short name: c2_h2_0
+2024-12-06 10:08:26,981 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 10:08:26,981 - INFO - task UUID: 2761e36e-f001-42af-8086-f507b5643ec8...
+2024-12-06 10:08:26,982 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,982 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,982 - INFO - number of supporting files: 2
+2024-12-06 10:08:26,982 - INFO - supporting data file UUID: 5b507b3d-b6fc-4e13-9586-06113819d99f.
+2024-12-06 10:08:26,982 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz.
+2024-12-06 10:08:26,982 - INFO - assuming fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz is an FCIDUMP file.
+2024-12-06 10:08:26,993 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:26,994 - INFO - instance_data_object_uuid 5b507b3d-b6fc-4e13-9586-06113819d99f is already in the feature database.  Skipping it!
+2024-12-06 10:08:26,994 - INFO - supporting data file UUID: 7d37092e-ec2a-4cc0-b18a-211e358f2a3d.
+2024-12-06 10:08:26,994 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk.
+2024-12-06 10:08:26,994 - INFO - assuming c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:26,994 - INFO - task UUID: b1352b0c-aa96-4f58-a0e2-356d3c43c8a1...
+2024-12-06 10:08:26,995 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,995 - INFO - number of orbitals:  88
+2024-12-06 10:08:26,995 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 10:08:26,995 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 10:08:26,995 - INFO - moving on ...
+2024-12-06 10:08:26,995 - INFO - parsing ../problem_instances/problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json
+2024-12-06 10:08:26,995 - INFO - problem_instance UUID: cc7044d7-28e0-4fe2-bd6b-c9c758da4776
+2024-12-06 10:08:26,995 - INFO - problem_instance short name: h2_o2_0
+2024-12-06 10:08:26,995 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 10:08:26,995 - INFO - task UUID: 85743547-31ba-48ff-b854-220e4b9b620f...
+2024-12-06 10:08:26,996 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:26,997 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:26,997 - INFO - number of supporting files: 2
+2024-12-06 10:08:26,997 - INFO - supporting data file UUID: 459b2739-8810-4cd9-82c4-4285c36a0193.
+2024-12-06 10:08:26,997 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz.
+2024-12-06 10:08:26,997 - INFO - assuming fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz is an FCIDUMP file.
+2024-12-06 10:08:27,008 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:27,008 - INFO - instance_data_object_uuid 459b2739-8810-4cd9-82c4-4285c36a0193 is already in the feature database.  Skipping it!
+2024-12-06 10:08:27,009 - INFO - supporting data file UUID: ba9db214-256b-4302-9fc3-53c07a2a38f7.
+2024-12-06 10:08:27,009 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk.
+2024-12-06 10:08:27,009 - INFO - assuming h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:27,009 - INFO - task UUID: ae328238-7f54-43e2-bf9a-01c60563e578...
+2024-12-06 10:08:27,010 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:27,010 - INFO - number of orbitals:  88
+2024-12-06 10:08:27,010 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 10:08:27,010 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 10:08:27,010 - INFO - moving on ...
+2024-12-06 10:08:27,010 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
+2024-12-06 10:08:27,010 - INFO - problem_instance UUID: 3aaf0bb4-b412-4746-922a-c380b4024d00
+2024-12-06 10:08:27,010 - INFO - problem_instance short name: planted_solution_0007
+2024-12-06 10:08:27,011 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 10:08:27,011 - INFO - task UUID: d3c058ec-9b13-4a9a-aba0-d3f19091c47b...
+2024-12-06 10:08:27,012 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:27,012 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:27,012 - INFO - number of supporting files: 1
+2024-12-06 10:08:27,012 - INFO - supporting data file UUID: c594d63e-29c7-462a-b385-f70c6d7d8350.
+2024-12-06 10:08:27,012 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz.
+2024-12-06 10:08:27,012 - INFO - assuming fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz is an FCIDUMP file.
+2024-12-06 10:08:27,023 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:27,023 - INFO - instance_data_object_uuid c594d63e-29c7-462a-b385-f70c6d7d8350 is already in the feature database.  Skipping it!
+2024-12-06 10:08:27,023 - INFO - parsing ../problem_instances/problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json
+2024-12-06 10:08:27,024 - INFO - problem_instance UUID: e48e7467-1fcd-478b-a599-f4ce881c57b9
+2024-12-06 10:08:27,024 - INFO - problem_instance short name: li_f_0
+2024-12-06 10:08:27,024 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 10:08:27,024 - INFO - task UUID: 80043b93-039c-4d5a-abcb-84b8f25f7abb...
+2024-12-06 10:08:27,025 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:27,025 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:27,025 - INFO - number of supporting files: 2
+2024-12-06 10:08:27,025 - INFO - supporting data file UUID: 19cf5a4d-e90f-4ab1-a062-b20089724a63.
+2024-12-06 10:08:27,025 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz.
+2024-12-06 10:08:27,025 - INFO - assuming fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz is an FCIDUMP file.
+2024-12-06 10:08:27,036 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:27,037 - INFO - instance_data_object_uuid 19cf5a4d-e90f-4ab1-a062-b20089724a63 is already in the feature database.  Skipping it!
+2024-12-06 10:08:27,037 - INFO - supporting data file UUID: e04452b6-2617-4dd7-a493-1d3e5e02639a.
+2024-12-06 10:08:27,037 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk.
+2024-12-06 10:08:27,037 - INFO - assuming li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:27,037 - INFO - task UUID: 0485949f-722c-49ee-a748-eec54801f021...
+2024-12-06 10:08:27,038 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:27,038 - INFO - number of orbitals:  110
+2024-12-06 10:08:27,038 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 10:08:27,038 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 10:08:27,038 - INFO - moving on ...
+2024-12-06 10:08:27,039 - INFO - task UUID: b80345ff-5df9-4fb3-86ab-0a25188b296d...
+2024-12-06 10:08:27,040 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:27,040 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:27,040 - INFO - number of supporting files: 2
+2024-12-06 10:08:27,040 - INFO - supporting data file UUID: c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.
+2024-12-06 10:08:27,040 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVTZ.c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.gz.
+2024-12-06 10:08:27,040 - INFO - assuming fcidump.li_f_cc-pVTZ.c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.gz is an FCIDUMP file.
+2024-12-06 10:08:27,051 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:27,052 - INFO - instance_data_object_uuid c0df5db1-1bc0-40f5-9cff-6aa2867aba7c is already in the feature database.  Skipping it!
+2024-12-06 10:08:27,052 - INFO - supporting data file UUID: b2aa1a42-9ae2-4fb8-b947-725b7cfe1124.
+2024-12-06 10:08:27,052 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVTZ.b2aa1a42-9ae2-4fb8-b947-725b7cfe1124.chk.
+2024-12-06 10:08:27,052 - INFO - assuming li_f_cc-pVTZ.b2aa1a42-9ae2-4fb8-b947-725b7cfe1124.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:27,052 - INFO - parsing ../problem_instances/problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json
+2024-12-06 10:08:27,052 - INFO - problem_instance UUID: 18e1973e-d6cf-48d6-9ca4-c1af21ff7c98
+2024-12-06 10:08:27,052 - INFO - problem_instance short name: V_1
+2024-12-06 10:08:27,052 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 10:08:27,052 - INFO - task UUID: 6d0f8edd-507f-43d5-9960-9ad49532ee42...
+2024-12-06 10:08:27,053 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:27,054 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:27,054 - INFO - number of supporting files: 2
+2024-12-06 10:08:27,054 - INFO - supporting data file UUID: cf7aa422-2b82-4d7c-a031-8923e1fc8a41.
+2024-12-06 10:08:27,054 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V1_vdz.cf7aa422-2b82-4d7c-a031-8923e1fc8a41.gz.
+2024-12-06 10:08:27,054 - INFO - assuming fcidump.V1_vdz.cf7aa422-2b82-4d7c-a031-8923e1fc8a41.gz is an FCIDUMP file.
+2024-12-06 10:08:27,065 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:27,065 - INFO - instance_data_object_uuid cf7aa422-2b82-4d7c-a031-8923e1fc8a41 is already in the feature database.  Skipping it!
+2024-12-06 10:08:27,065 - INFO - supporting data file UUID: 722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.
+2024-12-06 10:08:27,065 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/V1_vdz.722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.chk.
+2024-12-06 10:08:27,065 - INFO - assuming V1_vdz.722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:27,065 - INFO - task UUID: 106deaf8-422f-4e06-bf25-6191abd6eecf...
+2024-12-06 10:08:27,066 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:27,067 - INFO - number of orbitals:  88
+2024-12-06 10:08:27,067 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 10:08:27,067 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 10:08:27,067 - INFO - moving on ...
+2024-12-06 10:08:27,067 - INFO - parsing ../problem_instances/problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json
+2024-12-06 10:08:27,067 - INFO - problem_instance UUID: 05abb33d-ecea-406f-8832-31a814b26dfd
+2024-12-06 10:08:27,067 - INFO - problem_instance short name: Fe_0
+2024-12-06 10:08:27,067 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 10:08:27,067 - INFO - task UUID: 5b8f4746-a08b-4ec5-92e2-ce55cc2fdb75...
+2024-12-06 10:08:27,068 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:27,068 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:27,068 - INFO - number of supporting files: 2
+2024-12-06 10:08:27,068 - INFO - supporting data file UUID: 133ec573-3d06-4582-b2f5-8afe8be8dbe3.
+2024-12-06 10:08:27,068 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe0_vdz.133ec573-3d06-4582-b2f5-8afe8be8dbe3.gz.
+2024-12-06 10:08:27,069 - INFO - assuming fcidump.Fe0_vdz.133ec573-3d06-4582-b2f5-8afe8be8dbe3.gz is an FCIDUMP file.
+2024-12-06 10:08:27,080 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:27,080 - INFO - instance_data_object_uuid 133ec573-3d06-4582-b2f5-8afe8be8dbe3 is already in the feature database.  Skipping it!
+2024-12-06 10:08:27,080 - INFO - supporting data file UUID: 6644ed13-743e-4f98-8ab9-6c2abf88d032.
+2024-12-06 10:08:27,080 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Fe0_vdz.6644ed13-743e-4f98-8ab9-6c2abf88d032.chk.
+2024-12-06 10:08:27,080 - INFO - assuming Fe0_vdz.6644ed13-743e-4f98-8ab9-6c2abf88d032.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:27,080 - INFO - task UUID: c63f5f9b-ee73-4887-949b-dd1e74c31874...
+2024-12-06 10:08:27,081 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:27,082 - INFO - number of orbitals:  88
+2024-12-06 10:08:27,082 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 10:08:27,082 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 10:08:27,082 - INFO - moving on ...
+2024-12-06 10:08:27,082 - INFO - parsing ../problem_instances/problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
+2024-12-06 10:08:27,082 - INFO - problem_instance UUID: 664ec8e4-09d5-41cc-6266-ddb26219366f
+2024-12-06 10:08:27,082 - INFO - problem_instance short name: mo_n2
+2024-12-06 10:08:27,082 - INFO - contains 4 associated tasks (Hamiltonians).
+2024-12-06 10:08:27,082 - INFO - task UUID: 00ba4917-d66a-4335-819f-43390dfc9929...
+2024-12-06 10:08:27,082 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 10:08:27,083 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 10:08:27,083 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 10:08:27,084 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:27,085 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:27,085 - INFO - number of supporting files: 1
+2024-12-06 10:08:27,085 - INFO - supporting data file UUID: 23aa47ca-9afe-4086-bd97-75de310e033e.
+2024-12-06 10:08:27,085 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz.
+2024-12-06 10:08:27,085 - INFO - assuming fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz is an FCIDUMP file.
+2024-12-06 10:08:27,096 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:27,096 - INFO - instance_data_object_uuid 23aa47ca-9afe-4086-bd97-75de310e033e is already in the feature database.  Skipping it!
+2024-12-06 10:08:27,096 - INFO - task UUID: b9cc699a-80f8-4280-9731-23dee4d5a6a5...
+2024-12-06 10:08:27,096 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 10:08:27,096 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 10:08:27,096 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 10:08:27,098 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:27,098 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:27,098 - INFO - number of supporting files: 1
+2024-12-06 10:08:27,098 - INFO - supporting data file UUID: e10bd99a-435c-41cd-84f1-41bd67890fc7.
+2024-12-06 10:08:27,099 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.gz.
+2024-12-06 10:08:27,099 - INFO - assuming fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.gz is an FCIDUMP file.
+2024-12-06 10:08:27,110 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:27,110 - INFO - instance_data_object_uuid e10bd99a-435c-41cd-84f1-41bd67890fc7 is already in the feature database.  Skipping it!
+2024-12-06 10:08:27,110 - INFO - task UUID: dfd78a05-437d-4667-88d7-7e2a3384b816...
+2024-12-06 10:08:27,110 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 10:08:27,110 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 10:08:27,111 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 10:08:27,112 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:27,112 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:27,112 - INFO - number of supporting files: 1
+2024-12-06 10:08:27,112 - INFO - supporting data file UUID: b71baf3c-d5f0-4f8d-aead-648ba69a058e.
+2024-12-06 10:08:27,113 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.gz.
+2024-12-06 10:08:27,113 - INFO - assuming fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.gz is an FCIDUMP file.
+2024-12-06 10:08:27,123 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:27,124 - INFO - instance_data_object_uuid b71baf3c-d5f0-4f8d-aead-648ba69a058e is already in the feature database.  Skipping it!
+2024-12-06 10:08:27,124 - INFO - task UUID: 35c1aee4-4ef3-4e18-bc2a-377cf45e8fa1...
+2024-12-06 10:08:27,124 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 10:08:27,124 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 10:08:27,124 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 10:08:27,125 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:27,126 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:27,126 - INFO - number of supporting files: 1
+2024-12-06 10:08:27,126 - INFO - supporting data file UUID: 77c12db8-c32e-4f88-8552-9762a0fff763.
+2024-12-06 10:08:27,126 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz.
+2024-12-06 10:08:27,126 - INFO - assuming fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz is an FCIDUMP file.
+2024-12-06 10:08:27,137 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:27,138 - INFO - instance_data_object_uuid 77c12db8-c32e-4f88-8552-9762a0fff763 is already in the feature database.  Skipping it!
+2024-12-06 10:08:27,138 - INFO - parsing ../problem_instances/problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json
+2024-12-06 10:08:27,138 - INFO - problem_instance UUID: 13c7144d-047e-4431-8d02-0b1d14c0526b
+2024-12-06 10:08:27,138 - INFO - problem_instance short name: si_h4_0
+2024-12-06 10:08:27,138 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 10:08:27,138 - INFO - task UUID: 2eaee11d-c1a0-4d2b-b29b-a38e658572f2...
+2024-12-06 10:08:27,139 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:27,140 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:27,140 - INFO - number of supporting files: 2
+2024-12-06 10:08:27,140 - INFO - supporting data file UUID: c37edb04-5163-4d5c-a54e-df5887f0d82e.
+2024-12-06 10:08:27,140 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz.
+2024-12-06 10:08:27,140 - INFO - assuming fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz is an FCIDUMP file.
+2024-12-06 10:08:27,151 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:27,152 - INFO - instance_data_object_uuid c37edb04-5163-4d5c-a54e-df5887f0d82e is already in the feature database.  Skipping it!
+2024-12-06 10:08:27,152 - INFO - supporting data file UUID: de9aba1e-5c4d-4372-8895-d1495c7af8fa.
+2024-12-06 10:08:27,152 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk.
+2024-12-06 10:08:27,152 - INFO - assuming si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:27,152 - INFO - task UUID: 6ca72d49-425b-43f3-96e7-4067bacd0596...
+2024-12-06 10:08:27,153 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:27,153 - INFO - number of orbitals:  90
+2024-12-06 10:08:27,153 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 10:08:27,153 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 10:08:27,153 - INFO - moving on ...
+2024-12-06 10:08:27,153 - INFO - parsing ../problem_instances/problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json
+2024-12-06 10:08:27,154 - INFO - problem_instance UUID: c1e4c7dd-2dc4-4dd0-889d-fb34f602965a
+2024-12-06 10:08:27,154 - INFO - problem_instance short name: Ti_0
+2024-12-06 10:08:27,154 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 10:08:27,154 - INFO - task UUID: ab61c91a-68ea-401f-a3ad-392e83ee802e...
+2024-12-06 10:08:27,155 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:27,155 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:27,155 - INFO - number of supporting files: 2
+2024-12-06 10:08:27,155 - INFO - supporting data file UUID: cdae3a0c-d613-4375-ab65-7088244b54ef.
+2024-12-06 10:08:27,155 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti0_vdz.cdae3a0c-d613-4375-ab65-7088244b54ef.gz.
+2024-12-06 10:08:27,155 - INFO - assuming fcidump.Ti0_vdz.cdae3a0c-d613-4375-ab65-7088244b54ef.gz is an FCIDUMP file.
+2024-12-06 10:08:27,166 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:27,166 - INFO - instance_data_object_uuid cdae3a0c-d613-4375-ab65-7088244b54ef is already in the feature database.  Skipping it!
+2024-12-06 10:08:27,166 - INFO - supporting data file UUID: 83c3df6f-5621-477f-8fad-7bddcb60c363.
+2024-12-06 10:08:27,166 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Ti0_vdz.83c3df6f-5621-477f-8fad-7bddcb60c363.chk.
+2024-12-06 10:08:27,167 - INFO - assuming Ti0_vdz.83c3df6f-5621-477f-8fad-7bddcb60c363.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:27,167 - INFO - task UUID: 0c023ffe-8453-4f5f-b29e-7863589fb191...
+2024-12-06 10:08:27,168 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:27,168 - INFO - number of orbitals:  88
+2024-12-06 10:08:27,168 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 10:08:27,168 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 10:08:27,168 - INFO - moving on ...
+2024-12-06 10:08:27,168 - INFO - parsing ../problem_instances/problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json
+2024-12-06 10:08:27,168 - INFO - problem_instance UUID: 208f2e50-2b56-4e72-815a-cba5cec1264c
+2024-12-06 10:08:27,168 - INFO - problem_instance short name: h2_s_0
+2024-12-06 10:08:27,168 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 10:08:27,168 - INFO - task UUID: f2f09d9f-8328-4d4a-ba91-089f9e56bf0d...
+2024-12-06 10:08:27,169 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:27,170 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:27,170 - INFO - number of supporting files: 2
+2024-12-06 10:08:27,170 - INFO - supporting data file UUID: 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.
+2024-12-06 10:08:27,170 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz.
+2024-12-06 10:08:27,170 - INFO - assuming fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz is an FCIDUMP file.
+2024-12-06 10:08:27,181 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:27,181 - INFO - instance_data_object_uuid 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9 is already in the feature database.  Skipping it!
+2024-12-06 10:08:27,181 - INFO - supporting data file UUID: b28fc567-776a-49e9-b537-f885125f2e41.
+2024-12-06 10:08:27,181 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk.
+2024-12-06 10:08:27,181 - INFO - assuming h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:27,181 - INFO - task UUID: 3d5186f9-82b3-4de0-9bc1-242d7bdb678a...
+2024-12-06 10:08:27,182 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:27,183 - INFO - number of orbitals:  119
+2024-12-06 10:08:27,183 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 10:08:27,183 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 10:08:27,183 - INFO - moving on ...
+2024-12-06 10:08:27,183 - INFO - task UUID: ec0baf59-05f5-49df-b5e5-8f887d822a10...
+2024-12-06 10:08:27,184 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:27,184 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:27,184 - INFO - number of supporting files: 2
+2024-12-06 10:08:27,184 - INFO - supporting data file UUID: 83f0f242-e184-4581-a77a-f019731d8a6f.
+2024-12-06 10:08:27,184 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVTZ.83f0f242-e184-4581-a77a-f019731d8a6f.gz.
+2024-12-06 10:08:27,184 - INFO - assuming fcidump.h2_s_cc-pVTZ.83f0f242-e184-4581-a77a-f019731d8a6f.gz is an FCIDUMP file.
+2024-12-06 10:08:27,195 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:27,195 - INFO - instance_data_object_uuid 83f0f242-e184-4581-a77a-f019731d8a6f is already in the feature database.  Skipping it!
+2024-12-06 10:08:27,195 - INFO - supporting data file UUID: 2081f24a-d7ea-452a-b9bc-9901d06282d6.
+2024-12-06 10:08:27,195 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVTZ.2081f24a-d7ea-452a-b9bc-9901d06282d6.chk.
+2024-12-06 10:08:27,195 - INFO - assuming h2_s_cc-pVTZ.2081f24a-d7ea-452a-b9bc-9901d06282d6.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:27,195 - INFO - parsing ../problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json
+2024-12-06 10:08:27,195 - INFO - problem_instance UUID: 3f141f05-532b-478d-b38a-2ae07baadc88
+2024-12-06 10:08:27,195 - INFO - problem_instance short name: na_cl_0
+2024-12-06 10:08:27,196 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 10:08:27,196 - INFO - task UUID: da831b60-89ce-4c01-96f9-c9f8a4512aab...
+2024-12-06 10:08:27,197 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:27,197 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:27,197 - INFO - number of supporting files: 2
+2024-12-06 10:08:27,197 - INFO - supporting data file UUID: cd31956d-bef5-4112-9959-510170644e72.
+2024-12-06 10:08:27,197 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz.
+2024-12-06 10:08:27,197 - INFO - assuming fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz is an FCIDUMP file.
+2024-12-06 10:08:27,208 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:27,208 - INFO - instance_data_object_uuid cd31956d-bef5-4112-9959-510170644e72 is already in the feature database.  Skipping it!
+2024-12-06 10:08:27,208 - INFO - supporting data file UUID: 54f78447-2f62-48c7-a584-037808c4e08c.
+2024-12-06 10:08:27,208 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk.
+2024-12-06 10:08:27,208 - INFO - assuming na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:27,208 - INFO - task UUID: a2f9649f-0f47-4a5d-a6a7-b0bebc848797...
+2024-12-06 10:08:27,210 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:27,210 - INFO - number of orbitals:  118
+2024-12-06 10:08:27,210 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 10:08:27,210 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 10:08:27,210 - INFO - moving on ...
+2024-12-06 10:08:27,210 - INFO - task UUID: 01ec60f7-d38a-4c33-a498-659a388e10ee...
+2024-12-06 10:08:27,211 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:27,211 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:27,211 - INFO - number of supporting files: 2
+2024-12-06 10:08:27,211 - INFO - supporting data file UUID: 444f3f27-904b-463f-b2f2-c92686c9637d.
+2024-12-06 10:08:27,211 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na_cl_cc-pVTZ.444f3f27-904b-463f-b2f2-c92686c9637d.gz.
+2024-12-06 10:08:27,211 - INFO - assuming fcidump.na_cl_cc-pVTZ.444f3f27-904b-463f-b2f2-c92686c9637d.gz is an FCIDUMP file.
+2024-12-06 10:08:27,223 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:27,223 - INFO - instance_data_object_uuid 444f3f27-904b-463f-b2f2-c92686c9637d is already in the feature database.  Skipping it!
+2024-12-06 10:08:27,223 - INFO - supporting data file UUID: 0a9b8f1f-bdb0-4fd4-b9c5-724d4783d7af.
+2024-12-06 10:08:27,223 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na_cl_cc-pVTZ.0a9b8f1f-bdb0-4fd4-b9c5-724d4783d7af.chk.
+2024-12-06 10:08:27,223 - INFO - assuming na_cl_cc-pVTZ.0a9b8f1f-bdb0-4fd4-b9c5-724d4783d7af.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:27,223 - INFO - parsing ../problem_instances/problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json
+2024-12-06 10:08:27,223 - INFO - problem_instance UUID: 6d355019-13aa-41fc-a530-31d5f968ba22
+2024-12-06 10:08:27,224 - INFO - problem_instance short name: li_h_0
+2024-12-06 10:08:27,224 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 10:08:27,224 - INFO - task UUID: 92917287-d937-410c-bb70-c1f34224fab7...
+2024-12-06 10:08:27,225 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:27,225 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:27,225 - INFO - number of supporting files: 2
+2024-12-06 10:08:27,225 - INFO - supporting data file UUID: 9c6f0876-5690-4391-a98c-0347d111257e.
+2024-12-06 10:08:27,225 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz.
+2024-12-06 10:08:27,225 - INFO - assuming fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz is an FCIDUMP file.
+2024-12-06 10:08:27,236 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:27,236 - INFO - instance_data_object_uuid 9c6f0876-5690-4391-a98c-0347d111257e is already in the feature database.  Skipping it!
+2024-12-06 10:08:27,236 - INFO - supporting data file UUID: 0be93350-ebd5-4fd0-bbbe-029a7cc7681b.
+2024-12-06 10:08:27,236 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk.
+2024-12-06 10:08:27,237 - INFO - assuming li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 10:08:27,237 - INFO - task UUID: 13b4bdcc-1cef-419a-92b1-156febff71d4...
+2024-12-06 10:08:27,238 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 10:08:27,238 - INFO - attempting to process the Hamiltonian...
+2024-12-06 10:08:27,238 - INFO - number of supporting files: 2
+2024-12-06 10:08:27,238 - INFO - supporting data file UUID: c21d87dd-9338-4498-8ed6-95b0dacd75b1.
+2024-12-06 10:08:27,238 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVQZ.c21d87dd-9338-4498-8ed6-95b0dacd75b1.gz.
+2024-12-06 10:08:27,238 - INFO - assuming fcidump.li_h_cc-pVQZ.c21d87dd-9338-4498-8ed6-95b0dacd75b1.gz is an FCIDUMP file.
+2024-12-06 10:08:27,249 - INFO - number of entries in Hamiltonian_features.csv:  183
+2024-12-06 10:08:27,250 - INFO - did NOT find instance_data_object_uuid c21d87dd-9338-4498-8ed6-95b0dacd75b1 in database.
+2024-12-06 10:08:27,250 - INFO - Processing instance_data_object_uuid c21d87dd-9338-4498-8ed6-95b0dacd75b1 ...
+2024-12-06 10:08:27,250 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVQZ.c21d87dd-9338-4498-8ed6-95b0dacd75b1.gz...
+2024-12-06 10:08:27,254 - INFO - Connected (version 2.0, client 0)
+2024-12-06 10:08:27,966 - INFO - Authentication (publickey) successful!
+2024-12-06 10:08:27,989 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-06 10:08:40,373 - INFO - [chan 0] sftp session closed.
+2024-12-06 10:08:40,374 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-06 10:08:40,374 - INFO - decompressing file fcidump.li_h_cc-pVQZ.c21d87dd-9338-4498-8ed6-95b0dacd75b1.gz...
+2024-12-06 10:08:41,877 - INFO - this script has been running for 48.04 hours.
+2024-12-06 10:08:41,877 - INFO - ===============================================
+2024-12-06 10:08:41,877 - INFO - calculating Hamiltonian features...
+2024-12-06 10:08:41,877 - INFO - reading data from fcidump.li_h_cc-pVQZ.c21d87dd-9338-4498-8ed6-95b0dacd75b1
+2024-12-06 10:08:54,111 - INFO - finished reading FCIDUMP data.
+2024-12-06 10:08:54,111 - INFO - data['NORB']: 85
+2024-12-06 10:08:54,111 - INFO - len(data['H1']): 85
+2024-12-06 10:08:54,111 - INFO - ao2mo.restore...
+2024-12-06 10:08:54,190 - INFO - done.
+2024-12-06 10:08:54,190 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-06 10:08:54,190 - INFO - done.
+2024-12-06 10:08:54,190 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-06 11:38:15,800 - INFO - done.
+2024-12-06 11:38:15,800 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-06 11:47:41,578 - INFO - done.
+2024-12-06 11:47:41,578 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-06 11:48:52,222 - INFO - done.
+2024-12-06 11:48:52,222 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-06 11:49:07,571 - INFO - done.
+2024-12-06 11:49:07,571 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-06 11:49:07,572 - INFO - done.
+2024-12-06 11:49:07,572 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-06 11:49:07,572 - INFO - done.
+2024-12-06 11:49:12,939 - INFO - Hamiltonian features calculation run time (seconds): 6031.062141
+2024-12-06 11:49:12,939 - INFO - wrote df_eigs to file: df_eigs.c21d87dd-9338-4498-8ed6-95b0dacd75b1.bin
+2024-12-06 11:49:12,940 - INFO - deleting file fcidump.li_h_cc-pVQZ.c21d87dd-9338-4498-8ed6-95b0dacd75b1.
+2024-12-06 11:49:12,973 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-06 11:49:12,980 - INFO - this script has been running for 49.71 hours.
+2024-12-06 11:49:12,980 - INFO - supporting data file UUID: 10693a03-698b-416a-80c0-dd563193c1d4.
+2024-12-06 11:49:12,980 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVQZ.10693a03-698b-416a-80c0-dd563193c1d4.chk.
+2024-12-06 11:49:12,980 - INFO - assuming li_h_cc-pVQZ.10693a03-698b-416a-80c0-dd563193c1d4.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 11:49:12,980 - INFO - task UUID: d15db194-aa2d-4de9-8f86-fcffeb82f38b...
+2024-12-06 11:49:12,982 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:12,982 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:12,982 - INFO - number of supporting files: 2
+2024-12-06 11:49:12,982 - INFO - supporting data file UUID: 02d12f52-ff42-4adf-99b9-acada93cb96b.
+2024-12-06 11:49:12,982 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.gz.
+2024-12-06 11:49:12,982 - INFO - assuming fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.gz is an FCIDUMP file.
+2024-12-06 11:49:12,994 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:12,994 - INFO - instance_data_object_uuid 02d12f52-ff42-4adf-99b9-acada93cb96b is already in the feature database.  Skipping it!
+2024-12-06 11:49:12,994 - INFO - supporting data file UUID: 17337d1b-d2a5-4121-bf4a-d7236edd5c05.
+2024-12-06 11:49:12,994 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVTZ.17337d1b-d2a5-4121-bf4a-d7236edd5c05.chk.
+2024-12-06 11:49:12,994 - INFO - assuming li_h_cc-pVTZ.17337d1b-d2a5-4121-bf4a-d7236edd5c05.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 11:49:12,994 - INFO - parsing ../problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json
+2024-12-06 11:49:12,995 - INFO - problem_instance UUID: 0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57
+2024-12-06 11:49:12,995 - INFO - problem_instance short name: p_h3_0
+2024-12-06 11:49:12,995 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 11:49:12,995 - INFO - task UUID: af399f2b-a4f8-4fec-aca2-7c126ed989a5...
+2024-12-06 11:49:12,996 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:12,996 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:12,996 - INFO - number of supporting files: 2
+2024-12-06 11:49:12,996 - INFO - supporting data file UUID: 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.
+2024-12-06 11:49:12,996 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz.
+2024-12-06 11:49:12,996 - INFO - assuming fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz is an FCIDUMP file.
+2024-12-06 11:49:13,008 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,008 - INFO - instance_data_object_uuid 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,008 - INFO - supporting data file UUID: e7dafb07-2975-4414-9924-2f8037778aee.
+2024-12-06 11:49:13,008 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk.
+2024-12-06 11:49:13,008 - INFO - assuming p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 11:49:13,008 - INFO - task UUID: 819ff18a-5aad-46df-83ef-bd209e44936b...
+2024-12-06 11:49:13,009 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,009 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,010 - INFO - number of supporting files: 2
+2024-12-06 11:49:13,010 - INFO - supporting data file UUID: 2b73f8d0-08fe-4cca-9e8a-cda5d21f4761.
+2024-12-06 11:49:13,010 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p_h3_cc-pVTZ.2b73f8d0-08fe-4cca-9e8a-cda5d21f4761.gz.
+2024-12-06 11:49:13,010 - INFO - assuming fcidump.p_h3_cc-pVTZ.2b73f8d0-08fe-4cca-9e8a-cda5d21f4761.gz is an FCIDUMP file.
+2024-12-06 11:49:13,021 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,021 - INFO - instance_data_object_uuid 2b73f8d0-08fe-4cca-9e8a-cda5d21f4761 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,021 - INFO - supporting data file UUID: b8c794eb-a077-4227-9777-80462e7beefd.
+2024-12-06 11:49:13,021 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p_h3_cc-pVTZ.b8c794eb-a077-4227-9777-80462e7beefd.chk.
+2024-12-06 11:49:13,021 - INFO - assuming p_h3_cc-pVTZ.b8c794eb-a077-4227-9777-80462e7beefd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 11:49:13,021 - INFO - parsing ../problem_instances/problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json
+2024-12-06 11:49:13,022 - INFO - problem_instance UUID: 8846a90e-96cb-4bc3-ad06-5388212f728e
+2024-12-06 11:49:13,022 - INFO - problem_instance short name: h_c_n_0
+2024-12-06 11:49:13,022 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 11:49:13,022 - INFO - task UUID: 94db0c2c-89f6-4c3d-b886-a3a6a2bdad1d...
+2024-12-06 11:49:13,023 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,023 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,023 - INFO - number of supporting files: 2
+2024-12-06 11:49:13,023 - INFO - supporting data file UUID: 8ab023ed-7cdf-49e6-87d9-369a13f2ac82.
+2024-12-06 11:49:13,023 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz.
+2024-12-06 11:49:13,023 - INFO - assuming fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz is an FCIDUMP file.
+2024-12-06 11:49:13,034 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,035 - INFO - instance_data_object_uuid 8ab023ed-7cdf-49e6-87d9-369a13f2ac82 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,035 - INFO - supporting data file UUID: 46053168-a236-4e18-a305-965bdce3e019.
+2024-12-06 11:49:13,035 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk.
+2024-12-06 11:49:13,035 - INFO - assuming h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 11:49:13,035 - INFO - task UUID: c5ef4702-fc8d-4168-b594-8d5872fdb523...
+2024-12-06 11:49:13,036 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,036 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,036 - INFO - number of supporting files: 2
+2024-12-06 11:49:13,036 - INFO - supporting data file UUID: 6fdfd37c-a5dc-4481-b08e-87dcfec8a4de.
+2024-12-06 11:49:13,036 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_c_n_cc-pVTZ.6fdfd37c-a5dc-4481-b08e-87dcfec8a4de.gz.
+2024-12-06 11:49:13,037 - INFO - assuming fcidump.h_c_n_cc-pVTZ.6fdfd37c-a5dc-4481-b08e-87dcfec8a4de.gz is an FCIDUMP file.
+2024-12-06 11:49:13,048 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,048 - INFO - instance_data_object_uuid 6fdfd37c-a5dc-4481-b08e-87dcfec8a4de is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,048 - INFO - supporting data file UUID: 6e127086-f92c-4ff5-ab61-7999670be0e7.
+2024-12-06 11:49:13,048 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_c_n_cc-pVTZ.6e127086-f92c-4ff5-ab61-7999670be0e7.chk.
+2024-12-06 11:49:13,048 - INFO - assuming h_c_n_cc-pVTZ.6e127086-f92c-4ff5-ab61-7999670be0e7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 11:49:13,048 - INFO - parsing ../problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json
+2024-12-06 11:49:13,048 - INFO - problem_instance UUID: edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76
+2024-12-06 11:49:13,048 - INFO - problem_instance short name: na2_0
+2024-12-06 11:49:13,049 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 11:49:13,049 - INFO - task UUID: 4fb7e994-8e7a-4acd-86d4-bb52db824cfc...
+2024-12-06 11:49:13,050 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,050 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,050 - INFO - number of supporting files: 2
+2024-12-06 11:49:13,050 - INFO - supporting data file UUID: 4ceb8edc-937e-4cb6-9e42-51b6760b2557.
+2024-12-06 11:49:13,050 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz.
+2024-12-06 11:49:13,050 - INFO - assuming fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz is an FCIDUMP file.
+2024-12-06 11:49:13,061 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,062 - INFO - instance_data_object_uuid 4ceb8edc-937e-4cb6-9e42-51b6760b2557 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,062 - INFO - supporting data file UUID: 2014a3d7-1779-4d85-810f-ab908557987f.
+2024-12-06 11:49:13,062 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk.
+2024-12-06 11:49:13,062 - INFO - assuming na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 11:49:13,062 - INFO - task UUID: f96de7fe-5c88-4083-8c48-72bc094cccfd...
+2024-12-06 11:49:13,063 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,063 - INFO - number of orbitals:  118
+2024-12-06 11:49:13,063 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 11:49:13,063 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 11:49:13,063 - INFO - moving on ...
+2024-12-06 11:49:13,064 - INFO - task UUID: 620e9ff4-07bf-4767-9237-d39aa659b8e5...
+2024-12-06 11:49:13,065 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,065 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,065 - INFO - number of supporting files: 2
+2024-12-06 11:49:13,065 - INFO - supporting data file UUID: c288da42-cf53-4437-a310-24bf3e35e008.
+2024-12-06 11:49:13,065 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na2_cc-pVTZ.c288da42-cf53-4437-a310-24bf3e35e008.gz.
+2024-12-06 11:49:13,065 - INFO - assuming fcidump.na2_cc-pVTZ.c288da42-cf53-4437-a310-24bf3e35e008.gz is an FCIDUMP file.
+2024-12-06 11:49:13,076 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,076 - INFO - instance_data_object_uuid c288da42-cf53-4437-a310-24bf3e35e008 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,076 - INFO - supporting data file UUID: 74e99e36-315d-4e29-a4c9-2ae0b1c932d6.
+2024-12-06 11:49:13,077 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na2_cc-pVTZ.74e99e36-315d-4e29-a4c9-2ae0b1c932d6.chk.
+2024-12-06 11:49:13,077 - INFO - assuming na2_cc-pVTZ.74e99e36-315d-4e29-a4c9-2ae0b1c932d6.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 11:49:13,077 - INFO - parsing ../problem_instances/problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json
+2024-12-06 11:49:13,077 - INFO - problem_instance UUID: e0f6ed02-6502-454b-bf2c-e7994e0510f4
+2024-12-06 11:49:13,077 - INFO - problem_instance short name: c_h4_0
+2024-12-06 11:49:13,077 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 11:49:13,077 - INFO - task UUID: 443371ce-c80d-450d-b281-ac1c4d5ecc4d...
+2024-12-06 11:49:13,078 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,078 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,078 - INFO - number of supporting files: 2
+2024-12-06 11:49:13,078 - INFO - supporting data file UUID: a7321b5d-4730-4ace-9ff8-734ec07f3fef.
+2024-12-06 11:49:13,078 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz.
+2024-12-06 11:49:13,078 - INFO - assuming fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz is an FCIDUMP file.
+2024-12-06 11:49:13,090 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,090 - INFO - instance_data_object_uuid a7321b5d-4730-4ace-9ff8-734ec07f3fef is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,090 - INFO - supporting data file UUID: 02b1e2b3-66f7-4004-9f27-94d407ab51e1.
+2024-12-06 11:49:13,090 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk.
+2024-12-06 11:49:13,090 - INFO - assuming c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 11:49:13,090 - INFO - task UUID: f936469c-1d1e-4295-a006-84a778c1714c...
+2024-12-06 11:49:13,091 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,092 - INFO - number of orbitals:  86
+2024-12-06 11:49:13,092 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 11:49:13,092 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 11:49:13,092 - INFO - moving on ...
+2024-12-06 11:49:13,092 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
+2024-12-06 11:49:13,092 - INFO - problem_instance UUID: a37c86c0-1937-4f05-83ab-08a5fd104b7e
+2024-12-06 11:49:13,092 - INFO - problem_instance short name: planted_solution_0003
+2024-12-06 11:49:13,092 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 11:49:13,092 - INFO - task UUID: 472bbfb1-c081-4df6-b966-32ce1194ab8c...
+2024-12-06 11:49:13,093 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,093 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,093 - INFO - number of supporting files: 1
+2024-12-06 11:49:13,093 - INFO - supporting data file UUID: efddd28a-383d-4929-9335-22e54ba2ffbe.
+2024-12-06 11:49:13,093 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz.
+2024-12-06 11:49:13,093 - INFO - assuming fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz is an FCIDUMP file.
+2024-12-06 11:49:13,105 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,105 - INFO - instance_data_object_uuid efddd28a-383d-4929-9335-22e54ba2ffbe is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,105 - INFO - parsing ../problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json
+2024-12-06 11:49:13,105 - INFO - problem_instance UUID: b1c5ac4e-9b94-4e89-9557-da2026933172
+2024-12-06 11:49:13,105 - INFO - problem_instance short name: c2_h6_0
+2024-12-06 11:49:13,105 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 11:49:13,105 - INFO - task UUID: 15a25e30-cba9-4f63-80a6-ef95a8c79d41...
+2024-12-06 11:49:13,107 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,107 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,107 - INFO - number of supporting files: 2
+2024-12-06 11:49:13,107 - INFO - supporting data file UUID: da21513f-c490-45e2-8ce9-1c7a511ca925.
+2024-12-06 11:49:13,107 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h6_cc-pVDZ.da21513f-c490-45e2-8ce9-1c7a511ca925.gz.
+2024-12-06 11:49:13,107 - INFO - assuming fcidump.c2_h6_cc-pVDZ.da21513f-c490-45e2-8ce9-1c7a511ca925.gz is an FCIDUMP file.
+2024-12-06 11:49:13,118 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,119 - INFO - instance_data_object_uuid da21513f-c490-45e2-8ce9-1c7a511ca925 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,119 - INFO - supporting data file UUID: 3f2b2cd3-e675-403f-bea0-92e5f2a909aa.
+2024-12-06 11:49:13,119 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h6_cc-pVDZ.3f2b2cd3-e675-403f-bea0-92e5f2a909aa.chk.
+2024-12-06 11:49:13,119 - INFO - assuming c2_h6_cc-pVDZ.3f2b2cd3-e675-403f-bea0-92e5f2a909aa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 11:49:13,119 - INFO - parsing ../problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-06 11:49:13,119 - INFO - problem_instance UUID: 7437abf0-1394-47ce-9218-d181f1732112
+2024-12-06 11:49:13,119 - INFO - problem_instance short name: ScO_0
+2024-12-06 11:49:13,119 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 11:49:13,119 - INFO - task UUID: 9fa4fc3a-b0b9-4eaa-99ee-0469ae5a511d...
+2024-12-06 11:49:13,120 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,120 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,121 - INFO - number of supporting files: 2
+2024-12-06 11:49:13,121 - INFO - supporting data file UUID: 987498ce-5b91-4df6-924c-82d4841c17c2.
+2024-12-06 11:49:13,121 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.ScO_vdz.987498ce-5b91-4df6-924c-82d4841c17c2.gz.
+2024-12-06 11:49:13,121 - INFO - assuming fcidump.ScO_vdz.987498ce-5b91-4df6-924c-82d4841c17c2.gz is an FCIDUMP file.
+2024-12-06 11:49:13,132 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,132 - INFO - instance_data_object_uuid 987498ce-5b91-4df6-924c-82d4841c17c2 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,132 - INFO - supporting data file UUID: 249d53eb-a925-4b2b-92eb-5a7b05c39069.
+2024-12-06 11:49:13,132 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/ScO_vdz.249d53eb-a925-4b2b-92eb-5a7b05c39069.chk.
+2024-12-06 11:49:13,132 - INFO - assuming ScO_vdz.249d53eb-a925-4b2b-92eb-5a7b05c39069.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 11:49:13,132 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
+2024-12-06 11:49:13,132 - INFO - problem_instance UUID: bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8
+2024-12-06 11:49:13,132 - INFO - problem_instance short name: planted_solution_0010
+2024-12-06 11:49:13,132 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 11:49:13,133 - INFO - task UUID: 7cc1ed5c-0dcb-4315-9e51-2ae94b5cdd02...
+2024-12-06 11:49:13,134 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,134 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,134 - INFO - number of supporting files: 1
+2024-12-06 11:49:13,134 - INFO - supporting data file UUID: eea867d0-285e-462d-94ab-15579c782be7.
+2024-12-06 11:49:13,134 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz.
+2024-12-06 11:49:13,134 - INFO - assuming fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz is an FCIDUMP file.
+2024-12-06 11:49:13,145 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,146 - INFO - instance_data_object_uuid eea867d0-285e-462d-94ab-15579c782be7 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,146 - INFO - parsing ../problem_instances/problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json
+2024-12-06 11:49:13,146 - INFO - problem_instance UUID: 02a8c4e9-9d15-4742-b4cc-7f47f69da0e5
+2024-12-06 11:49:13,146 - INFO - problem_instance short name: Cr_1
+2024-12-06 11:49:13,146 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 11:49:13,146 - INFO - task UUID: b24b71b9-971a-4aca-9fc0-7198d16ca9ed...
+2024-12-06 11:49:13,147 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,147 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,148 - INFO - number of supporting files: 2
+2024-12-06 11:49:13,148 - INFO - supporting data file UUID: 69a1826c-1bee-4855-8f5f-5df29035bfca.
+2024-12-06 11:49:13,148 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr1_vdz.69a1826c-1bee-4855-8f5f-5df29035bfca.gz.
+2024-12-06 11:49:13,148 - INFO - assuming fcidump.Cr1_vdz.69a1826c-1bee-4855-8f5f-5df29035bfca.gz is an FCIDUMP file.
+2024-12-06 11:49:13,159 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,159 - INFO - instance_data_object_uuid 69a1826c-1bee-4855-8f5f-5df29035bfca is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,159 - INFO - supporting data file UUID: 4ead3f70-392f-45e8-aa0d-f5e364d389d7.
+2024-12-06 11:49:13,160 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cr1_vdz.4ead3f70-392f-45e8-aa0d-f5e364d389d7.chk.
+2024-12-06 11:49:13,160 - INFO - assuming Cr1_vdz.4ead3f70-392f-45e8-aa0d-f5e364d389d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 11:49:13,160 - INFO - task UUID: e604a906-55fa-4b3f-bf17-c24a30312b84...
+2024-12-06 11:49:13,161 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,161 - INFO - number of orbitals:  135
+2024-12-06 11:49:13,161 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 11:49:13,161 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 11:49:13,161 - INFO - moving on ...
+2024-12-06 11:49:13,161 - INFO - task UUID: f4b120e9-acd0-4c7c-89e2-cc082f52f5cf...
+2024-12-06 11:49:13,162 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,163 - INFO - number of orbitals:  88
+2024-12-06 11:49:13,163 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 11:49:13,163 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 11:49:13,163 - INFO - moving on ...
+2024-12-06 11:49:13,163 - INFO - parsing ../problem_instances/problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json
+2024-12-06 11:49:13,163 - INFO - problem_instance UUID: 5524b5e5-adba-4322-9808-69e75e4335b2
+2024-12-06 11:49:13,163 - INFO - problem_instance short name: h3_c_o_h_0
+2024-12-06 11:49:13,163 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 11:49:13,163 - INFO - task UUID: fc3586af-0290-4a4a-81e1-422a1d331a09...
+2024-12-06 11:49:13,164 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,164 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,165 - INFO - number of supporting files: 2
+2024-12-06 11:49:13,165 - INFO - supporting data file UUID: 26a32758-4c43-4add-a12e-7273b2ddfd0e.
+2024-12-06 11:49:13,165 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h3_c_o_h_cc-pVDZ.26a32758-4c43-4add-a12e-7273b2ddfd0e.gz.
+2024-12-06 11:49:13,165 - INFO - assuming fcidump.h3_c_o_h_cc-pVDZ.26a32758-4c43-4add-a12e-7273b2ddfd0e.gz is an FCIDUMP file.
+2024-12-06 11:49:13,176 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,176 - INFO - instance_data_object_uuid 26a32758-4c43-4add-a12e-7273b2ddfd0e is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,176 - INFO - supporting data file UUID: fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.
+2024-12-06 11:49:13,177 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h3_c_o_h_cc-pVDZ.fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.chk.
+2024-12-06 11:49:13,177 - INFO - assuming h3_c_o_h_cc-pVDZ.fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 11:49:13,177 - INFO - task UUID: 7ecc9a42-2b18-4179-81ec-583598fa579b...
+2024-12-06 11:49:13,178 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,178 - INFO - number of orbitals:  116
+2024-12-06 11:49:13,178 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 11:49:13,178 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 11:49:13,178 - INFO - moving on ...
+2024-12-06 11:49:13,178 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
+2024-12-06 11:49:13,178 - INFO - problem_instance UUID: e0adafc5-789e-43e6-8f9e-e718da28de3a
+2024-12-06 11:49:13,178 - INFO - problem_instance short name: planted_solution_0004
+2024-12-06 11:49:13,178 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 11:49:13,178 - INFO - task UUID: c9809448-2f3d-40d4-858d-6288a4703af4...
+2024-12-06 11:49:13,179 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,180 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,180 - INFO - number of supporting files: 1
+2024-12-06 11:49:13,180 - INFO - supporting data file UUID: 52ddfe55-8758-448b-a6b1-3afdab85fdf4.
+2024-12-06 11:49:13,180 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0004.52ddfe55-8758-448b-a6b1-3afdab85fdf4.gz.
+2024-12-06 11:49:13,180 - INFO - assuming fcidump.planted_solution_0004.52ddfe55-8758-448b-a6b1-3afdab85fdf4.gz is an FCIDUMP file.
+2024-12-06 11:49:13,191 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,191 - INFO - instance_data_object_uuid 52ddfe55-8758-448b-a6b1-3afdab85fdf4 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,191 - INFO - parsing ../problem_instances/problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json
+2024-12-06 11:49:13,192 - INFO - problem_instance UUID: 25fd617b-8e7f-4422-9e97-cc3f6b0d3876
+2024-12-06 11:49:13,192 - INFO - problem_instance short name: h2_c_o_0
+2024-12-06 11:49:13,192 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 11:49:13,192 - INFO - task UUID: d58cb72b-e144-4164-aec0-309aaef6394c...
+2024-12-06 11:49:13,193 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,193 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,193 - INFO - number of supporting files: 2
+2024-12-06 11:49:13,193 - INFO - supporting data file UUID: d3d8851e-f3df-490c-975a-467933bd9fa1.
+2024-12-06 11:49:13,193 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz.
+2024-12-06 11:49:13,193 - INFO - assuming fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz is an FCIDUMP file.
+2024-12-06 11:49:13,204 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,205 - INFO - instance_data_object_uuid d3d8851e-f3df-490c-975a-467933bd9fa1 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,205 - INFO - supporting data file UUID: 25a78420-0b29-4de5-acdc-104aa0f0b9fb.
+2024-12-06 11:49:13,205 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk.
+2024-12-06 11:49:13,205 - INFO - assuming h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 11:49:13,205 - INFO - task UUID: ed09e1bf-40f3-4bf0-b9c7-7bb1990c5cae...
+2024-12-06 11:49:13,206 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,206 - INFO - number of orbitals:  88
+2024-12-06 11:49:13,206 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 11:49:13,206 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 11:49:13,206 - INFO - moving on ...
+2024-12-06 11:49:13,206 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
+2024-12-06 11:49:13,207 - INFO - problem_instance UUID: 00043d56-ed63-4266-907c-99c95c51b9db
+2024-12-06 11:49:13,207 - INFO - problem_instance short name: planted_solution_0002
+2024-12-06 11:49:13,207 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 11:49:13,207 - INFO - task UUID: 0deae366-42de-4081-914d-db85c6b47168...
+2024-12-06 11:49:13,208 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,208 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,208 - INFO - number of supporting files: 1
+2024-12-06 11:49:13,208 - INFO - supporting data file UUID: 16f9288f-be7e-4f8a-ab09-0153263f83c7.
+2024-12-06 11:49:13,208 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0002.16f9288f-be7e-4f8a-ab09-0153263f83c7.gz.
+2024-12-06 11:49:13,208 - INFO - assuming fcidump.planted_solution_0002.16f9288f-be7e-4f8a-ab09-0153263f83c7.gz is an FCIDUMP file.
+2024-12-06 11:49:13,219 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,219 - INFO - instance_data_object_uuid 16f9288f-be7e-4f8a-ab09-0153263f83c7 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,220 - INFO - parsing ../problem_instances/problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json
+2024-12-06 11:49:13,220 - INFO - problem_instance UUID: ea2e13c5-6d80-466e-bd6b-6289e10ed82b
+2024-12-06 11:49:13,220 - INFO - problem_instance short name: h_o_cl_0
+2024-12-06 11:49:13,220 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 11:49:13,220 - INFO - task UUID: bd44e482-057d-42c3-a052-cbd952fa8025...
+2024-12-06 11:49:13,221 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,221 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,221 - INFO - number of supporting files: 2
+2024-12-06 11:49:13,221 - INFO - supporting data file UUID: 95dec49b-7d4e-4889-9e31-97e21db7b329.
+2024-12-06 11:49:13,221 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz.
+2024-12-06 11:49:13,221 - INFO - assuming fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz is an FCIDUMP file.
+2024-12-06 11:49:13,233 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,233 - INFO - instance_data_object_uuid 95dec49b-7d4e-4889-9e31-97e21db7b329 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,233 - INFO - supporting data file UUID: aa593c42-1dff-4302-b3f6-85eb6945f108.
+2024-12-06 11:49:13,233 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk.
+2024-12-06 11:49:13,233 - INFO - assuming h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 11:49:13,233 - INFO - task UUID: fea4b4a2-64a1-45c3-a760-83aec702bdca...
+2024-12-06 11:49:13,234 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,234 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,235 - INFO - number of supporting files: 2
+2024-12-06 11:49:13,235 - INFO - supporting data file UUID: e8ed1ee4-2780-4978-8d21-d1a23a30ae8d.
+2024-12-06 11:49:13,235 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_o_cl_cc-pVTZ.e8ed1ee4-2780-4978-8d21-d1a23a30ae8d.gz.
+2024-12-06 11:49:13,235 - INFO - assuming fcidump.h_o_cl_cc-pVTZ.e8ed1ee4-2780-4978-8d21-d1a23a30ae8d.gz is an FCIDUMP file.
+2024-12-06 11:49:13,246 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,246 - INFO - instance_data_object_uuid e8ed1ee4-2780-4978-8d21-d1a23a30ae8d is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,246 - INFO - supporting data file UUID: 3f652fb4-0324-46c1-ae9a-d69ed4da1756.
+2024-12-06 11:49:13,246 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_o_cl_cc-pVTZ.3f652fb4-0324-46c1-ae9a-d69ed4da1756.chk.
+2024-12-06 11:49:13,246 - INFO - assuming h_o_cl_cc-pVTZ.3f652fb4-0324-46c1-ae9a-d69ed4da1756.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 11:49:13,247 - INFO - parsing ../problem_instances/problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json
+2024-12-06 11:49:13,247 - INFO - problem_instance UUID: f90280cc-c860-4ff1-a9ec-4841cec989f7
+2024-12-06 11:49:13,247 - INFO - problem_instance short name: c_s_0
+2024-12-06 11:49:13,247 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 11:49:13,247 - INFO - task UUID: 886855d3-f1a7-4004-a736-417360e81d0a...
+2024-12-06 11:49:13,248 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,248 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,248 - INFO - number of supporting files: 2
+2024-12-06 11:49:13,248 - INFO - supporting data file UUID: 1c5f7390-3d26-4730-addd-b0fbd7591169.
+2024-12-06 11:49:13,248 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz.
+2024-12-06 11:49:13,248 - INFO - assuming fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz is an FCIDUMP file.
+2024-12-06 11:49:13,260 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,260 - INFO - instance_data_object_uuid 1c5f7390-3d26-4730-addd-b0fbd7591169 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,260 - INFO - supporting data file UUID: 402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.
+2024-12-06 11:49:13,260 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk.
+2024-12-06 11:49:13,260 - INFO - assuming c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 11:49:13,260 - INFO - task UUID: 57830810-1133-4c19-9a19-30183dd86a9f...
+2024-12-06 11:49:13,261 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,262 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,262 - INFO - number of supporting files: 2
+2024-12-06 11:49:13,262 - INFO - supporting data file UUID: f895f408-4aa7-47e2-a903-c26b963b399e.
+2024-12-06 11:49:13,262 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVTZ.f895f408-4aa7-47e2-a903-c26b963b399e.gz.
+2024-12-06 11:49:13,262 - INFO - assuming fcidump.c_s_cc-pVTZ.f895f408-4aa7-47e2-a903-c26b963b399e.gz is an FCIDUMP file.
+2024-12-06 11:49:13,273 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,273 - INFO - instance_data_object_uuid f895f408-4aa7-47e2-a903-c26b963b399e is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,273 - INFO - supporting data file UUID: 3e7f8c2d-ae2e-446c-99ff-3366d03c24d5.
+2024-12-06 11:49:13,274 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_s_cc-pVTZ.3e7f8c2d-ae2e-446c-99ff-3366d03c24d5.chk.
+2024-12-06 11:49:13,274 - INFO - assuming c_s_cc-pVTZ.3e7f8c2d-ae2e-446c-99ff-3366d03c24d5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 11:49:13,274 - INFO - parsing ../problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-06 11:49:13,274 - INFO - problem_instance UUID: 0e393c20-3915-42b9-a8aa-29bf53548269
+2024-12-06 11:49:13,274 - INFO - problem_instance short name: cl2_0
+2024-12-06 11:49:13,274 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 11:49:13,274 - INFO - task UUID: c01649e2-8c5c-4827-a037-1ede2159e558...
+2024-12-06 11:49:13,275 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,275 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,275 - INFO - number of supporting files: 2
+2024-12-06 11:49:13,275 - INFO - supporting data file UUID: 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.
+2024-12-06 11:49:13,275 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz.
+2024-12-06 11:49:13,276 - INFO - assuming fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz is an FCIDUMP file.
+2024-12-06 11:49:13,287 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,287 - INFO - instance_data_object_uuid 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,287 - INFO - supporting data file UUID: 5277b7f4-854c-45a4-a98e-95db9b40c071.
+2024-12-06 11:49:13,287 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk.
+2024-12-06 11:49:13,287 - INFO - assuming cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 11:49:13,287 - INFO - task UUID: 214bb702-d7bc-4141-8cf3-f6979ba0f67a...
+2024-12-06 11:49:13,288 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,289 - INFO - number of orbitals:  118
+2024-12-06 11:49:13,289 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 11:49:13,289 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 11:49:13,289 - INFO - moving on ...
+2024-12-06 11:49:13,289 - INFO - task UUID: 35e4c771-0f4f-4413-b42f-132f1e606cb0...
+2024-12-06 11:49:13,290 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,290 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,290 - INFO - number of supporting files: 2
+2024-12-06 11:49:13,290 - INFO - supporting data file UUID: 781d0704-7a95-4183-9c50-cbdbd976884a.
+2024-12-06 11:49:13,290 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVTZ.781d0704-7a95-4183-9c50-cbdbd976884a.gz.
+2024-12-06 11:49:13,290 - INFO - assuming fcidump.cl2_cc-pVTZ.781d0704-7a95-4183-9c50-cbdbd976884a.gz is an FCIDUMP file.
+2024-12-06 11:49:13,302 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,302 - INFO - instance_data_object_uuid 781d0704-7a95-4183-9c50-cbdbd976884a is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,302 - INFO - supporting data file UUID: 27d1c1c2-cd2f-4637-bb4c-b1535dff60a5.
+2024-12-06 11:49:13,302 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/cl2_cc-pVTZ.27d1c1c2-cd2f-4637-bb4c-b1535dff60a5.chk.
+2024-12-06 11:49:13,302 - INFO - assuming cl2_cc-pVTZ.27d1c1c2-cd2f-4637-bb4c-b1535dff60a5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 11:49:13,302 - INFO - parsing ../problem_instances/problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json
+2024-12-06 11:49:13,303 - INFO - problem_instance UUID: 9b8083ab-ea59-47db-894c-95a0d2ba3cb6
+2024-12-06 11:49:13,303 - INFO - problem_instance short name: h2_o_0
+2024-12-06 11:49:13,303 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 11:49:13,303 - INFO - task UUID: 80d75334-b878-41ec-99a8-b21277f3df60...
+2024-12-06 11:49:13,304 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,304 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,304 - INFO - number of supporting files: 2
+2024-12-06 11:49:13,304 - INFO - supporting data file UUID: 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.
+2024-12-06 11:49:13,304 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz.
+2024-12-06 11:49:13,304 - INFO - assuming fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz is an FCIDUMP file.
+2024-12-06 11:49:13,316 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,316 - INFO - instance_data_object_uuid 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,316 - INFO - supporting data file UUID: 3a9877c5-bdd8-42e6-82de-5017afd0758b.
+2024-12-06 11:49:13,316 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk.
+2024-12-06 11:49:13,316 - INFO - assuming h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 11:49:13,316 - INFO - task UUID: 5e576716-0df8-4712-8f03-ea1ac3808e35...
+2024-12-06 11:49:13,317 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,318 - INFO - number of orbitals:  115
+2024-12-06 11:49:13,318 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 11:49:13,318 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 11:49:13,318 - INFO - moving on ...
+2024-12-06 11:49:13,318 - INFO - task UUID: 4e395cc5-b5d2-4b82-95a2-1276262386c8...
+2024-12-06 11:49:13,319 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,319 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,319 - INFO - number of supporting files: 2
+2024-12-06 11:49:13,319 - INFO - supporting data file UUID: dd869557-00f9-421f-ab39-faa9d8e05df2.
+2024-12-06 11:49:13,319 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVTZ.dd869557-00f9-421f-ab39-faa9d8e05df2.gz.
+2024-12-06 11:49:13,319 - INFO - assuming fcidump.h2_o_cc-pVTZ.dd869557-00f9-421f-ab39-faa9d8e05df2.gz is an FCIDUMP file.
+2024-12-06 11:49:13,331 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,331 - INFO - instance_data_object_uuid dd869557-00f9-421f-ab39-faa9d8e05df2 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,331 - INFO - supporting data file UUID: 8d8f097e-dd3e-48ed-8cb8-204760a8cfa4.
+2024-12-06 11:49:13,331 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVTZ.8d8f097e-dd3e-48ed-8cb8-204760a8cfa4.chk.
+2024-12-06 11:49:13,331 - INFO - assuming h2_o_cc-pVTZ.8d8f097e-dd3e-48ed-8cb8-204760a8cfa4.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 11:49:13,331 - INFO - parsing ../problem_instances/problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json
+2024-12-06 11:49:13,331 - INFO - problem_instance UUID: 3301a356-21a9-472b-8021-f02f4d2c9eec
+2024-12-06 11:49:13,332 - INFO - problem_instance short name: li2_0
+2024-12-06 11:49:13,332 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 11:49:13,332 - INFO - task UUID: e7d3b8bd-ff6c-44f6-8a9e-b9b75396cee0...
+2024-12-06 11:49:13,333 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,333 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,333 - INFO - number of supporting files: 2
+2024-12-06 11:49:13,333 - INFO - supporting data file UUID: 243670ee-2d2e-4d90-abc1-16938a04a80b.
+2024-12-06 11:49:13,333 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz.
+2024-12-06 11:49:13,333 - INFO - assuming fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz is an FCIDUMP file.
+2024-12-06 11:49:13,344 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,345 - INFO - instance_data_object_uuid 243670ee-2d2e-4d90-abc1-16938a04a80b is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,345 - INFO - supporting data file UUID: 948cb44e-e229-4be7-ba48-8ee73e042a6a.
+2024-12-06 11:49:13,345 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk.
+2024-12-06 11:49:13,345 - INFO - assuming li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 11:49:13,345 - INFO - task UUID: aaa24a30-ade6-44a6-b6aa-51bf54c31eef...
+2024-12-06 11:49:13,346 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,347 - INFO - number of orbitals:  110
+2024-12-06 11:49:13,347 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 11:49:13,347 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 11:49:13,347 - INFO - moving on ...
+2024-12-06 11:49:13,347 - INFO - task UUID: 410cd417-988a-4f7f-99ad-93dda7eacdcb...
+2024-12-06 11:49:13,348 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,348 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,348 - INFO - number of supporting files: 2
+2024-12-06 11:49:13,348 - INFO - supporting data file UUID: 26d2547c-96a4-400d-9528-9987ae6699b2.
+2024-12-06 11:49:13,348 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVTZ.26d2547c-96a4-400d-9528-9987ae6699b2.gz.
+2024-12-06 11:49:13,348 - INFO - assuming fcidump.li2_cc-pVTZ.26d2547c-96a4-400d-9528-9987ae6699b2.gz is an FCIDUMP file.
+2024-12-06 11:49:13,360 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,360 - INFO - instance_data_object_uuid 26d2547c-96a4-400d-9528-9987ae6699b2 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,360 - INFO - supporting data file UUID: e51ca409-0d43-4958-b89d-b0a3906c91d5.
+2024-12-06 11:49:13,360 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVTZ.e51ca409-0d43-4958-b89d-b0a3906c91d5.chk.
+2024-12-06 11:49:13,360 - INFO - assuming li2_cc-pVTZ.e51ca409-0d43-4958-b89d-b0a3906c91d5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 11:49:13,360 - INFO - parsing ../problem_instances/problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
+2024-12-06 11:49:13,360 - INFO - problem_instance UUID: 7213642b-5f16-48be-d5e5-2bc42ebb8526
+2024-12-06 11:49:13,360 - INFO - problem_instance short name: ru_mono
+2024-12-06 11:49:13,360 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-06 11:49:13,360 - INFO - task UUID: 5509795a-90ce-45d6-b03d-db956a5da5b2...
+2024-12-06 11:49:13,361 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:13,361 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:13,361 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:13,362 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,363 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,363 - INFO - number of supporting files: 1
+2024-12-06 11:49:13,363 - INFO - supporting data file UUID: cb60079d-5a30-4e3a-89d5-dbe95822df5e.
+2024-12-06 11:49:13,363 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz.
+2024-12-06 11:49:13,363 - INFO - assuming fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz is an FCIDUMP file.
+2024-12-06 11:49:13,374 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,374 - INFO - instance_data_object_uuid cb60079d-5a30-4e3a-89d5-dbe95822df5e is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,374 - INFO - task UUID: bc3520b5-bf25-4a43-892c-8d7e9a690fe2...
+2024-12-06 11:49:13,374 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:13,375 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:13,375 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:13,376 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,376 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,377 - INFO - number of supporting files: 1
+2024-12-06 11:49:13,377 - INFO - supporting data file UUID: 4811297e-a8df-4150-9d4d-376fd0c6e9cd.
+2024-12-06 11:49:13,377 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz.
+2024-12-06 11:49:13,377 - INFO - assuming fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz is an FCIDUMP file.
+2024-12-06 11:49:13,388 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,388 - INFO - instance_data_object_uuid 4811297e-a8df-4150-9d4d-376fd0c6e9cd is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,388 - INFO - task UUID: d937e005-3688-4138-9465-426798087395...
+2024-12-06 11:49:13,388 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:13,388 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:13,388 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:13,390 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,390 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,390 - INFO - number of supporting files: 1
+2024-12-06 11:49:13,390 - INFO - supporting data file UUID: 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.
+2024-12-06 11:49:13,390 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz.
+2024-12-06 11:49:13,391 - INFO - assuming fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz is an FCIDUMP file.
+2024-12-06 11:49:13,402 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,402 - INFO - instance_data_object_uuid 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,402 - INFO - task UUID: ace55695-1ca9-4153-8fd4-55ed6658cf8c...
+2024-12-06 11:49:13,402 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:13,402 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:13,402 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:13,403 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,404 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,404 - INFO - number of supporting files: 1
+2024-12-06 11:49:13,404 - INFO - supporting data file UUID: a2417602-4e97-4395-b3f0-1e29262c8053.
+2024-12-06 11:49:13,404 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz.
+2024-12-06 11:49:13,404 - INFO - assuming fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz is an FCIDUMP file.
+2024-12-06 11:49:13,415 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,416 - INFO - instance_data_object_uuid a2417602-4e97-4395-b3f0-1e29262c8053 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,416 - INFO - task UUID: dab492c3-27fe-4ac3-8c98-de2563caf66c...
+2024-12-06 11:49:13,416 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:13,416 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:13,416 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:13,417 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,418 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,418 - INFO - number of supporting files: 1
+2024-12-06 11:49:13,418 - INFO - supporting data file UUID: 51f7d629-9a0e-4688-8562-59a5f0c0a404.
+2024-12-06 11:49:13,418 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz.
+2024-12-06 11:49:13,418 - INFO - assuming fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz is an FCIDUMP file.
+2024-12-06 11:49:13,429 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,430 - INFO - instance_data_object_uuid 51f7d629-9a0e-4688-8562-59a5f0c0a404 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,430 - INFO - task UUID: a475af8e-cb0b-4533-906d-a6b8eda313e7...
+2024-12-06 11:49:13,430 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:13,430 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:13,430 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:13,431 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,432 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,432 - INFO - number of supporting files: 1
+2024-12-06 11:49:13,432 - INFO - supporting data file UUID: 7be1766a-b3f7-4779-9a69-f4358645831b.
+2024-12-06 11:49:13,432 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz.
+2024-12-06 11:49:13,432 - INFO - assuming fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz is an FCIDUMP file.
+2024-12-06 11:49:13,443 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,443 - INFO - instance_data_object_uuid 7be1766a-b3f7-4779-9a69-f4358645831b is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,443 - INFO - parsing ../problem_instances/problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json
+2024-12-06 11:49:13,443 - INFO - problem_instance UUID: 0b91f99e-8de5-415d-a78e-f80e45d621ca
+2024-12-06 11:49:13,443 - INFO - problem_instance short name: TiO_0
+2024-12-06 11:49:13,444 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 11:49:13,444 - INFO - task UUID: 84aa9e2d-18e6-4689-9274-28e89ef44080...
+2024-12-06 11:49:13,445 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,445 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,445 - INFO - number of supporting files: 2
+2024-12-06 11:49:13,445 - INFO - supporting data file UUID: 98719f34-8ba8-4557-a9fd-b28a84fe7dd1.
+2024-12-06 11:49:13,445 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.TiO_vdz.98719f34-8ba8-4557-a9fd-b28a84fe7dd1.gz.
+2024-12-06 11:49:13,445 - INFO - assuming fcidump.TiO_vdz.98719f34-8ba8-4557-a9fd-b28a84fe7dd1.gz is an FCIDUMP file.
+2024-12-06 11:49:13,456 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,457 - INFO - instance_data_object_uuid 98719f34-8ba8-4557-a9fd-b28a84fe7dd1 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,457 - INFO - supporting data file UUID: bee1776c-8031-4f23-a403-4475699e873f.
+2024-12-06 11:49:13,457 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/TiO_vdz.bee1776c-8031-4f23-a403-4475699e873f.chk.
+2024-12-06 11:49:13,457 - INFO - assuming TiO_vdz.bee1776c-8031-4f23-a403-4475699e873f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 11:49:13,457 - INFO - parsing ../problem_instances/problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json
+2024-12-06 11:49:13,457 - INFO - problem_instance UUID: 0c1dfb55-f021-409a-80b1-79c8c2908095
+2024-12-06 11:49:13,457 - INFO - problem_instance short name: si2_h6_0
+2024-12-06 11:49:13,457 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 11:49:13,457 - INFO - task UUID: 109f95c5-8561-458c-8f41-72be596b87e6...
+2024-12-06 11:49:13,458 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,458 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,458 - INFO - number of supporting files: 2
+2024-12-06 11:49:13,458 - INFO - supporting data file UUID: bdb74fe0-4d88-4e9f-8354-7ff891c21b5b.
+2024-12-06 11:49:13,458 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si2_h6_cc-pVDZ.bdb74fe0-4d88-4e9f-8354-7ff891c21b5b.gz.
+2024-12-06 11:49:13,459 - INFO - assuming fcidump.si2_h6_cc-pVDZ.bdb74fe0-4d88-4e9f-8354-7ff891c21b5b.gz is an FCIDUMP file.
+2024-12-06 11:49:13,470 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,470 - INFO - instance_data_object_uuid bdb74fe0-4d88-4e9f-8354-7ff891c21b5b is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,470 - INFO - supporting data file UUID: 6494dcb3-de3a-4bd2-bd92-a121241b95aa.
+2024-12-06 11:49:13,470 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si2_h6_cc-pVDZ.6494dcb3-de3a-4bd2-bd92-a121241b95aa.chk.
+2024-12-06 11:49:13,470 - INFO - assuming si2_h6_cc-pVDZ.6494dcb3-de3a-4bd2-bd92-a121241b95aa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 11:49:13,470 - INFO - parsing ../problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json
+2024-12-06 11:49:13,470 - INFO - problem_instance UUID: a0a07bfe-aac2-4d61-9425-009953899b3b
+2024-12-06 11:49:13,470 - INFO - problem_instance short name: si_h2_singlet_0
+2024-12-06 11:49:13,471 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 11:49:13,471 - INFO - task UUID: 240f7830-f4e1-4301-b0af-ab8936851796...
+2024-12-06 11:49:13,472 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,472 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,472 - INFO - number of supporting files: 2
+2024-12-06 11:49:13,472 - INFO - supporting data file UUID: 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.
+2024-12-06 11:49:13,472 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz.
+2024-12-06 11:49:13,472 - INFO - assuming fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz is an FCIDUMP file.
+2024-12-06 11:49:13,483 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,484 - INFO - instance_data_object_uuid 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,484 - INFO - supporting data file UUID: d08c3329-01e1-46ce-b57b-25dfe315271e.
+2024-12-06 11:49:13,484 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk.
+2024-12-06 11:49:13,484 - INFO - assuming si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 11:49:13,484 - INFO - task UUID: 50de76ad-110a-4c09-836a-64cc60c87f9a...
+2024-12-06 11:49:13,485 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,485 - INFO - number of orbitals:  119
+2024-12-06 11:49:13,485 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 11:49:13,485 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 11:49:13,485 - INFO - moving on ...
+2024-12-06 11:49:13,485 - INFO - task UUID: 5e1dcd34-1373-4f34-b9df-d738a8cf4db6...
+2024-12-06 11:49:13,486 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,487 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,487 - INFO - number of supporting files: 2
+2024-12-06 11:49:13,487 - INFO - supporting data file UUID: 0534fd24-c760-462e-b288-c3ea9fe721c8.
+2024-12-06 11:49:13,487 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVTZ.0534fd24-c760-462e-b288-c3ea9fe721c8.gz.
+2024-12-06 11:49:13,487 - INFO - assuming fcidump.si_h2_singlet_cc-pVTZ.0534fd24-c760-462e-b288-c3ea9fe721c8.gz is an FCIDUMP file.
+2024-12-06 11:49:13,498 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,499 - INFO - instance_data_object_uuid 0534fd24-c760-462e-b288-c3ea9fe721c8 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,499 - INFO - supporting data file UUID: fd38acc2-879f-4343-9948-f08f6e83f44c.
+2024-12-06 11:49:13,499 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVTZ.fd38acc2-879f-4343-9948-f08f6e83f44c.chk.
+2024-12-06 11:49:13,499 - INFO - assuming si_h2_singlet_cc-pVTZ.fd38acc2-879f-4343-9948-f08f6e83f44c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 11:49:13,499 - INFO - parsing ../problem_instances/problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json
+2024-12-06 11:49:13,499 - INFO - problem_instance UUID: e3e78b41-577d-4536-a63f-7e968eeb6493
+2024-12-06 11:49:13,499 - INFO - problem_instance short name: f2_0
+2024-12-06 11:49:13,499 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 11:49:13,499 - INFO - task UUID: 94fc2317-29af-43a1-aaec-dade9850ca27...
+2024-12-06 11:49:13,500 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,500 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,501 - INFO - number of supporting files: 2
+2024-12-06 11:49:13,501 - INFO - supporting data file UUID: ac269a87-2bc4-458e-8f4a-64f524c77044.
+2024-12-06 11:49:13,501 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz.
+2024-12-06 11:49:13,501 - INFO - assuming fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz is an FCIDUMP file.
+2024-12-06 11:49:13,512 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,512 - INFO - instance_data_object_uuid ac269a87-2bc4-458e-8f4a-64f524c77044 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,512 - INFO - supporting data file UUID: 6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.
+2024-12-06 11:49:13,512 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk.
+2024-12-06 11:49:13,512 - INFO - assuming f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 11:49:13,512 - INFO - task UUID: fa8e83f2-cec5-4609-9b77-d713608a6b53...
+2024-12-06 11:49:13,514 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,514 - INFO - number of orbitals:  110
+2024-12-06 11:49:13,514 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 11:49:13,514 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 11:49:13,514 - INFO - moving on ...
+2024-12-06 11:49:13,514 - INFO - task UUID: 3fb371ad-c738-40ae-b9ae-80e5bce8f2ac...
+2024-12-06 11:49:13,515 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,515 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,515 - INFO - number of supporting files: 2
+2024-12-06 11:49:13,515 - INFO - supporting data file UUID: 3c3967d4-17c1-4947-9465-b9223b01e694.
+2024-12-06 11:49:13,515 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVTZ.3c3967d4-17c1-4947-9465-b9223b01e694.gz.
+2024-12-06 11:49:13,515 - INFO - assuming fcidump.f2_cc-pVTZ.3c3967d4-17c1-4947-9465-b9223b01e694.gz is an FCIDUMP file.
+2024-12-06 11:49:13,527 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,527 - INFO - instance_data_object_uuid 3c3967d4-17c1-4947-9465-b9223b01e694 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,527 - INFO - supporting data file UUID: 8627efa5-5412-4e91-9cd0-2a582c3c7c20.
+2024-12-06 11:49:13,527 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVTZ.8627efa5-5412-4e91-9cd0-2a582c3c7c20.chk.
+2024-12-06 11:49:13,527 - INFO - assuming f2_cc-pVTZ.8627efa5-5412-4e91-9cd0-2a582c3c7c20.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 11:49:13,527 - INFO - parsing ../problem_instances/problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
+2024-12-06 11:49:13,528 - INFO - problem_instance UUID: 8a3787cc-d3d0-42a8-d9a9-7de2aed45208
+2024-12-06 11:49:13,528 - INFO - problem_instance short name: mo_n2_pincer
+2024-12-06 11:49:13,528 - INFO - contains 16 associated tasks (Hamiltonians).
+2024-12-06 11:49:13,528 - INFO - task UUID: aaae8d93-cb88-41ee-8f11-c70cc9b0d7fb...
+2024-12-06 11:49:13,528 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:13,528 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:13,528 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:13,529 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,530 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,530 - INFO - number of supporting files: 1
+2024-12-06 11:49:13,530 - INFO - supporting data file UUID: 4476d0ff-9618-4774-9619-e3f223249cea.
+2024-12-06 11:49:13,530 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.16_ts_1over4a_noncan_0.2_new.4476d0ff-9618-4774-9619-e3f223249cea.gz.
+2024-12-06 11:49:13,530 - INFO - assuming fcidump.16_ts_1over4a_noncan_0.2_new.4476d0ff-9618-4774-9619-e3f223249cea.gz is an FCIDUMP file.
+2024-12-06 11:49:13,542 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,542 - INFO - instance_data_object_uuid 4476d0ff-9618-4774-9619-e3f223249cea is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,542 - INFO - task UUID: 5547bb48-fac6-4426-91ad-c4853ce421aa...
+2024-12-06 11:49:13,542 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:13,542 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:13,542 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:13,543 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,544 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,544 - INFO - number of supporting files: 1
+2024-12-06 11:49:13,544 - INFO - supporting data file UUID: d74d0c01-8507-445b-bec1-f02bafbbfaab.
+2024-12-06 11:49:13,544 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.17_ts_1over4a_noncan_0.2_new.d74d0c01-8507-445b-bec1-f02bafbbfaab.gz.
+2024-12-06 11:49:13,544 - INFO - assuming fcidump.17_ts_1over4a_noncan_0.2_new.d74d0c01-8507-445b-bec1-f02bafbbfaab.gz is an FCIDUMP file.
+2024-12-06 11:49:13,556 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,556 - INFO - instance_data_object_uuid d74d0c01-8507-445b-bec1-f02bafbbfaab is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,556 - INFO - task UUID: db75bf65-181b-40c2-b978-26453437c2b0...
+2024-12-06 11:49:13,556 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:13,557 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:13,557 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:13,558 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,558 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,559 - INFO - number of supporting files: 1
+2024-12-06 11:49:13,559 - INFO - supporting data file UUID: f6516937-6182-4dae-a39c-f94c0d72bf70.
+2024-12-06 11:49:13,559 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.18_I_noncan_0.2_new.f6516937-6182-4dae-a39c-f94c0d72bf70.gz.
+2024-12-06 11:49:13,559 - INFO - assuming fcidump.18_I_noncan_0.2_new.f6516937-6182-4dae-a39c-f94c0d72bf70.gz is an FCIDUMP file.
+2024-12-06 11:49:13,570 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,570 - INFO - instance_data_object_uuid f6516937-6182-4dae-a39c-f94c0d72bf70 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,570 - INFO - task UUID: ab482d50-9a85-48d9-aa17-83dcbb38614b...
+2024-12-06 11:49:13,570 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:13,570 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:13,570 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:13,571 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,572 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,572 - INFO - number of supporting files: 1
+2024-12-06 11:49:13,572 - INFO - supporting data file UUID: 53abfc75-37a3-440c-a023-6e4cbffecd6a.
+2024-12-06 11:49:13,572 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.19_I_noncan_0.2_new.53abfc75-37a3-440c-a023-6e4cbffecd6a.gz.
+2024-12-06 11:49:13,572 - INFO - assuming fcidump.19_I_noncan_0.2_new.53abfc75-37a3-440c-a023-6e4cbffecd6a.gz is an FCIDUMP file.
+2024-12-06 11:49:13,583 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,584 - INFO - instance_data_object_uuid 53abfc75-37a3-440c-a023-6e4cbffecd6a is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,584 - INFO - task UUID: b628f4be-582f-4f23-96eb-c8b9e0005e4a...
+2024-12-06 11:49:13,584 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:13,584 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:13,584 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:13,585 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,586 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,586 - INFO - number of supporting files: 1
+2024-12-06 11:49:13,586 - INFO - supporting data file UUID: 3527a125-6e74-4df9-a9ac-ebba7d8b84ff.
+2024-12-06 11:49:13,586 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz.
+2024-12-06 11:49:13,587 - INFO - assuming fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz is an FCIDUMP file.
+2024-12-06 11:49:13,598 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,599 - INFO - instance_data_object_uuid 3527a125-6e74-4df9-a9ac-ebba7d8b84ff is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,599 - INFO - task UUID: c436c481-00d1-49ec-8d0e-0a5e83a8df19...
+2024-12-06 11:49:13,599 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:13,599 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:13,599 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:13,600 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,601 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,601 - INFO - number of supporting files: 1
+2024-12-06 11:49:13,601 - INFO - supporting data file UUID: 7fc6d81a-8e1c-436f-ade2-93aed1dfee42.
+2024-12-06 11:49:13,601 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz.
+2024-12-06 11:49:13,601 - INFO - assuming fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz is an FCIDUMP file.
+2024-12-06 11:49:13,613 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,613 - INFO - instance_data_object_uuid 7fc6d81a-8e1c-436f-ade2-93aed1dfee42 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,613 - INFO - task UUID: 349e9cbe-d675-411f-b6b8-be846c27902c...
+2024-12-06 11:49:13,613 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:13,614 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:13,614 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:13,615 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,616 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,616 - INFO - number of supporting files: 1
+2024-12-06 11:49:13,616 - INFO - supporting data file UUID: 2e1dab84-5b1a-4521-8d36-78117ab88bbd.
+2024-12-06 11:49:13,616 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.22_pc-_noncan_0.2_new.2e1dab84-5b1a-4521-8d36-78117ab88bbd.gz.
+2024-12-06 11:49:13,616 - INFO - assuming fcidump.22_pc-_noncan_0.2_new.2e1dab84-5b1a-4521-8d36-78117ab88bbd.gz is an FCIDUMP file.
+2024-12-06 11:49:13,627 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,627 - INFO - instance_data_object_uuid 2e1dab84-5b1a-4521-8d36-78117ab88bbd is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,628 - INFO - task UUID: 3eccbccf-e84a-44b9-b775-cef772cd84f0...
+2024-12-06 11:49:13,628 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:13,628 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:13,628 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:13,629 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,630 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,630 - INFO - number of supporting files: 1
+2024-12-06 11:49:13,630 - INFO - supporting data file UUID: 21b0efe8-adc7-44c2-ac49-671cc4b4a1ee.
+2024-12-06 11:49:13,630 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.23_pc-_noncan_0.2_new.21b0efe8-adc7-44c2-ac49-671cc4b4a1ee.gz.
+2024-12-06 11:49:13,630 - INFO - assuming fcidump.23_pc-_noncan_0.2_new.21b0efe8-adc7-44c2-ac49-671cc4b4a1ee.gz is an FCIDUMP file.
+2024-12-06 11:49:13,641 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,641 - INFO - instance_data_object_uuid 21b0efe8-adc7-44c2-ac49-671cc4b4a1ee is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,642 - INFO - task UUID: 4c240146-6b8b-4fa5-88e4-41cbd39c8ac3...
+2024-12-06 11:49:13,642 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:13,642 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:13,642 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:13,643 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,644 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,644 - INFO - number of supporting files: 1
+2024-12-06 11:49:13,644 - INFO - supporting data file UUID: b96f67e6-fafe-4ccd-ac6f-67afb52f3835.
+2024-12-06 11:49:13,644 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz.
+2024-12-06 11:49:13,644 - INFO - assuming fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz is an FCIDUMP file.
+2024-12-06 11:49:13,655 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,655 - INFO - instance_data_object_uuid b96f67e6-fafe-4ccd-ac6f-67afb52f3835 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,655 - INFO - task UUID: c582e543-075c-4fa1-b189-5e7455286d82...
+2024-12-06 11:49:13,656 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:13,656 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:13,656 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:13,657 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,658 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,658 - INFO - number of supporting files: 1
+2024-12-06 11:49:13,658 - INFO - supporting data file UUID: 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.
+2024-12-06 11:49:13,658 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz.
+2024-12-06 11:49:13,658 - INFO - assuming fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz is an FCIDUMP file.
+2024-12-06 11:49:13,669 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,669 - INFO - instance_data_object_uuid 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,670 - INFO - task UUID: 3fa3940d-8a68-44ae-9223-7346404651e6...
+2024-12-06 11:49:13,670 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:13,670 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:13,670 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:13,671 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,672 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,672 - INFO - number of supporting files: 1
+2024-12-06 11:49:13,672 - INFO - supporting data file UUID: bed1771c-394c-44e6-93e3-ca41732326d2.
+2024-12-06 11:49:13,672 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz.
+2024-12-06 11:49:13,672 - INFO - assuming fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz is an FCIDUMP file.
+2024-12-06 11:49:13,683 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,684 - INFO - instance_data_object_uuid bed1771c-394c-44e6-93e3-ca41732326d2 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,684 - INFO - task UUID: eadd62e9-ee3d-4193-94de-7735a529edce...
+2024-12-06 11:49:13,684 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:13,684 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:13,684 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:13,685 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,686 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,686 - INFO - number of supporting files: 1
+2024-12-06 11:49:13,686 - INFO - supporting data file UUID: 98016425-092d-41a4-b397-9b4b237c582a.
+2024-12-06 11:49:13,686 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz.
+2024-12-06 11:49:13,686 - INFO - assuming fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz is an FCIDUMP file.
+2024-12-06 11:49:13,697 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,698 - INFO - instance_data_object_uuid 98016425-092d-41a4-b397-9b4b237c582a is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,698 - INFO - task UUID: b900c4a3-fe87-4df7-96b7-2767ccdc1d56...
+2024-12-06 11:49:13,698 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:13,698 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:13,698 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:13,699 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,700 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,700 - INFO - number of supporting files: 1
+2024-12-06 11:49:13,700 - INFO - supporting data file UUID: e03635b0-a537-4a58-9f3e-c7114715e47d.
+2024-12-06 11:49:13,700 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz.
+2024-12-06 11:49:13,700 - INFO - assuming fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz is an FCIDUMP file.
+2024-12-06 11:49:13,711 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,711 - INFO - instance_data_object_uuid e03635b0-a537-4a58-9f3e-c7114715e47d is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,711 - INFO - task UUID: 7fc4c1d7-3469-40a3-9cd8-4354b6acf01d...
+2024-12-06 11:49:13,711 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:13,712 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:13,712 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:13,713 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,713 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,714 - INFO - number of supporting files: 1
+2024-12-06 11:49:13,714 - INFO - supporting data file UUID: f7797f63-30ab-40e0-8ca6-042c9aa932b4.
+2024-12-06 11:49:13,714 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz.
+2024-12-06 11:49:13,714 - INFO - assuming fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz is an FCIDUMP file.
+2024-12-06 11:49:13,725 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,725 - INFO - instance_data_object_uuid f7797f63-30ab-40e0-8ca6-042c9aa932b4 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,725 - INFO - task UUID: 09b81c3d-aee1-4bc3-98ce-a72da477b108...
+2024-12-06 11:49:13,725 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:13,726 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:13,726 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:13,727 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,727 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,727 - INFO - number of supporting files: 1
+2024-12-06 11:49:13,727 - INFO - supporting data file UUID: e701d53e-63fe-47f1-b727-39457c9207e6.
+2024-12-06 11:49:13,728 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz.
+2024-12-06 11:49:13,728 - INFO - assuming fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz is an FCIDUMP file.
+2024-12-06 11:49:13,739 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,739 - INFO - instance_data_object_uuid e701d53e-63fe-47f1-b727-39457c9207e6 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,739 - INFO - task UUID: 87d59f7c-e397-42dc-aa6e-00200d8697aa...
+2024-12-06 11:49:13,739 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:13,739 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:13,739 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:13,740 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,741 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,741 - INFO - number of supporting files: 1
+2024-12-06 11:49:13,741 - INFO - supporting data file UUID: 21abd0b3-b2cb-4a8a-812e-a8706542f429.
+2024-12-06 11:49:13,741 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz.
+2024-12-06 11:49:13,741 - INFO - assuming fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz is an FCIDUMP file.
+2024-12-06 11:49:13,752 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,752 - INFO - instance_data_object_uuid 21abd0b3-b2cb-4a8a-812e-a8706542f429 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,752 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
+2024-12-06 11:49:13,752 - INFO - problem_instance UUID: 3d3b9e8a-7842-4ca1-bd82-eddb9804972d
+2024-12-06 11:49:13,752 - INFO - problem_instance short name: planted_solution_0001
+2024-12-06 11:49:13,752 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 11:49:13,752 - INFO - task UUID: be3812d3-5975-4736-8a23-96d64e50e66a...
+2024-12-06 11:49:13,754 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,754 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,754 - INFO - number of supporting files: 1
+2024-12-06 11:49:13,754 - INFO - supporting data file UUID: 3add17d8-cb86-4ae5-8474-96d272269d80.
+2024-12-06 11:49:13,754 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz.
+2024-12-06 11:49:13,754 - INFO - assuming fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz is an FCIDUMP file.
+2024-12-06 11:49:13,765 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,765 - INFO - instance_data_object_uuid 3add17d8-cb86-4ae5-8474-96d272269d80 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,765 - INFO - parsing ../problem_instances/problem_instance.ru_macho.b78a10f2-ce8a-43c0-69ec-4cf666d8e85c.json
+2024-12-06 11:49:13,766 - INFO - problem_instance UUID: b78a10f2-ce8a-43c0-69ec-4cf666d8e85c
+2024-12-06 11:49:13,766 - INFO - problem_instance short name: ru_macho
+2024-12-06 11:49:13,766 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-06 11:49:13,766 - INFO - task UUID: 4357d5bb-ed2b-466a-947b-e868afb81d3d...
+2024-12-06 11:49:13,766 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:13,766 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:13,766 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:13,767 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,768 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,768 - INFO - number of supporting files: 1
+2024-12-06 11:49:13,768 - INFO - supporting data file UUID: 1dc29784-ab7f-45a1-9821-31fea4363d74.
+2024-12-06 11:49:13,768 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz.
+2024-12-06 11:49:13,768 - INFO - assuming fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz is an FCIDUMP file.
+2024-12-06 11:49:13,779 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,779 - INFO - instance_data_object_uuid 1dc29784-ab7f-45a1-9821-31fea4363d74 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,779 - INFO - task UUID: b164af91-a758-445c-8e78-610ffd2ad795...
+2024-12-06 11:49:13,780 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:13,780 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:13,780 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:13,781 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,781 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,782 - INFO - number of supporting files: 1
+2024-12-06 11:49:13,782 - INFO - supporting data file UUID: 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.
+2024-12-06 11:49:13,782 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz.
+2024-12-06 11:49:13,782 - INFO - assuming fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz is an FCIDUMP file.
+2024-12-06 11:49:13,793 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,793 - INFO - instance_data_object_uuid 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,793 - INFO - task UUID: 28bd4997-c04c-4914-9984-0101713041fe...
+2024-12-06 11:49:13,793 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:13,794 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:13,794 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:13,795 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,796 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,796 - INFO - number of supporting files: 1
+2024-12-06 11:49:13,796 - INFO - supporting data file UUID: 587f69a8-4295-4d6d-811e-0eacfbc5f6dd.
+2024-12-06 11:49:13,796 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz.
+2024-12-06 11:49:13,796 - INFO - assuming fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz is an FCIDUMP file.
+2024-12-06 11:49:13,807 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,808 - INFO - instance_data_object_uuid 587f69a8-4295-4d6d-811e-0eacfbc5f6dd is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,808 - INFO - task UUID: dcf2b441-b297-4a89-ae18-5778ec2d674d...
+2024-12-06 11:49:13,808 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:13,808 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:13,808 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:13,809 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,810 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,810 - INFO - number of supporting files: 1
+2024-12-06 11:49:13,810 - INFO - supporting data file UUID: 46aea10c-d57f-4133-9837-3c57d474d9a2.
+2024-12-06 11:49:13,810 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz.
+2024-12-06 11:49:13,810 - INFO - assuming fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz is an FCIDUMP file.
+2024-12-06 11:49:13,820 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,821 - INFO - instance_data_object_uuid 46aea10c-d57f-4133-9837-3c57d474d9a2 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,821 - INFO - task UUID: 6346b7fe-a4a5-4b10-a79b-706d4339923e...
+2024-12-06 11:49:13,821 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:13,821 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:13,821 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:13,822 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,823 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,823 - INFO - number of supporting files: 1
+2024-12-06 11:49:13,823 - INFO - supporting data file UUID: 496aaf89-2cdf-43cf-8b25-246e915cc8b5.
+2024-12-06 11:49:13,823 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz.
+2024-12-06 11:49:13,823 - INFO - assuming fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz is an FCIDUMP file.
+2024-12-06 11:49:13,834 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,835 - INFO - instance_data_object_uuid 496aaf89-2cdf-43cf-8b25-246e915cc8b5 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,835 - INFO - task UUID: 68db6781-dd54-43c4-b667-7b754c4d5cdb...
+2024-12-06 11:49:13,835 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:13,835 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:13,835 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:13,836 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,837 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,837 - INFO - number of supporting files: 1
+2024-12-06 11:49:13,837 - INFO - supporting data file UUID: 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.
+2024-12-06 11:49:13,837 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz.
+2024-12-06 11:49:13,837 - INFO - assuming fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz is an FCIDUMP file.
+2024-12-06 11:49:13,848 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,849 - INFO - instance_data_object_uuid 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,849 - INFO - task UUID: d3ecd428-ee03-4d8b-aa14-af4d935781ed...
+2024-12-06 11:49:13,849 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:13,849 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:13,849 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:13,850 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,851 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,851 - INFO - number of supporting files: 1
+2024-12-06 11:49:13,851 - INFO - supporting data file UUID: e5e63f77-dbaa-431c-a53f-93c0f4c0758d.
+2024-12-06 11:49:13,851 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.4_ts_ru_macho_co2_noncan_0.2_new.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.gz.
+2024-12-06 11:49:13,851 - INFO - assuming fcidump.4_ts_ru_macho_co2_noncan_0.2_new.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.gz is an FCIDUMP file.
+2024-12-06 11:49:13,862 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,863 - INFO - instance_data_object_uuid e5e63f77-dbaa-431c-a53f-93c0f4c0758d is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,863 - INFO - task UUID: 89253c8f-0f01-4046-a138-1bada22f0a6a...
+2024-12-06 11:49:13,863 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:13,863 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:13,863 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:13,864 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,865 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,865 - INFO - number of supporting files: 1
+2024-12-06 11:49:13,865 - INFO - supporting data file UUID: d7bea809-6e34-49f8-8daf-8d728dd18268.
+2024-12-06 11:49:13,865 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz.
+2024-12-06 11:49:13,865 - INFO - assuming fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz is an FCIDUMP file.
+2024-12-06 11:49:13,876 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,877 - INFO - instance_data_object_uuid d7bea809-6e34-49f8-8daf-8d728dd18268 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,877 - INFO - task UUID: 842d2152-2f91-4dce-b088-7ed26afb2381...
+2024-12-06 11:49:13,877 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:13,877 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:13,877 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:13,878 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,879 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,879 - INFO - number of supporting files: 1
+2024-12-06 11:49:13,879 - INFO - supporting data file UUID: 73ae455f-a729-4fac-a626-5654b03c1ef5.
+2024-12-06 11:49:13,879 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.6_ts_ru_macho_melact_noncan_0.2_new.73ae455f-a729-4fac-a626-5654b03c1ef5.gz.
+2024-12-06 11:49:13,879 - INFO - assuming fcidump.6_ts_ru_macho_melact_noncan_0.2_new.73ae455f-a729-4fac-a626-5654b03c1ef5.gz is an FCIDUMP file.
+2024-12-06 11:49:13,890 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,891 - INFO - instance_data_object_uuid 73ae455f-a729-4fac-a626-5654b03c1ef5 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,891 - INFO - parsing ../problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json
+2024-12-06 11:49:13,891 - INFO - problem_instance UUID: 19cada59-64cc-466c-8809-782a4f574dcc
+2024-12-06 11:49:13,891 - INFO - problem_instance short name: be_0
+2024-12-06 11:49:13,891 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 11:49:13,891 - INFO - task UUID: 3fb92ecd-bcbc-43dd-9f29-aa56ea646b75...
+2024-12-06 11:49:13,892 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,892 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,892 - INFO - number of supporting files: 2
+2024-12-06 11:49:13,892 - INFO - supporting data file UUID: cc2b3628-dc13-4a95-8765-37211a995068.
+2024-12-06 11:49:13,892 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz.
+2024-12-06 11:49:13,892 - INFO - assuming fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz is an FCIDUMP file.
+2024-12-06 11:49:13,903 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,904 - INFO - instance_data_object_uuid cc2b3628-dc13-4a95-8765-37211a995068 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,904 - INFO - supporting data file UUID: 79b642b0-4c36-4be3-813f-815ff5d4b99b.
+2024-12-06 11:49:13,904 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk.
+2024-12-06 11:49:13,904 - INFO - assuming be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 11:49:13,904 - INFO - task UUID: afdc2f74-eb52-41ae-b72a-30e5a4c07013...
+2024-12-06 11:49:13,905 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,905 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,905 - INFO - number of supporting files: 2
+2024-12-06 11:49:13,905 - INFO - supporting data file UUID: f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.
+2024-12-06 11:49:13,905 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVQZ.f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.gz.
+2024-12-06 11:49:13,906 - INFO - assuming fcidump.be_cc-pVQZ.f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.gz is an FCIDUMP file.
+2024-12-06 11:49:13,916 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,916 - INFO - instance_data_object_uuid f9afcdc1-ce5c-40dd-ae18-0afc933da5bb is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,916 - INFO - supporting data file UUID: 26c5cd51-33c9-4c10-969e-07daa488861d.
+2024-12-06 11:49:13,916 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVQZ.26c5cd51-33c9-4c10-969e-07daa488861d.chk.
+2024-12-06 11:49:13,916 - INFO - assuming be_cc-pVQZ.26c5cd51-33c9-4c10-969e-07daa488861d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 11:49:13,916 - INFO - task UUID: 543e2ed4-a12d-495b-a246-1e4d905ad4a3...
+2024-12-06 11:49:13,918 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,918 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,918 - INFO - number of supporting files: 2
+2024-12-06 11:49:13,918 - INFO - supporting data file UUID: fdc83bd0-c9bd-47da-abee-99b743b36494.
+2024-12-06 11:49:13,918 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz.
+2024-12-06 11:49:13,918 - INFO - assuming fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz is an FCIDUMP file.
+2024-12-06 11:49:13,929 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,930 - INFO - instance_data_object_uuid fdc83bd0-c9bd-47da-abee-99b743b36494 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,930 - INFO - supporting data file UUID: fedfefb8-56ab-4bf5-8607-fe3950fd5962.
+2024-12-06 11:49:13,930 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk.
+2024-12-06 11:49:13,930 - INFO - assuming be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 11:49:13,930 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
+2024-12-06 11:49:13,930 - INFO - problem_instance UUID: 766ba2da-e72a-4e03-a739-f97269026fc4
+2024-12-06 11:49:13,930 - INFO - problem_instance short name: planted_solution_0011
+2024-12-06 11:49:13,930 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 11:49:13,930 - INFO - task UUID: 0021e256-8e13-42db-839d-e9155e8af82c...
+2024-12-06 11:49:13,932 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,932 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,932 - INFO - number of supporting files: 1
+2024-12-06 11:49:13,932 - INFO - supporting data file UUID: befcf6f0-cfcb-49b7-b661-de48ad8a44c8.
+2024-12-06 11:49:13,932 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz.
+2024-12-06 11:49:13,932 - INFO - assuming fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz is an FCIDUMP file.
+2024-12-06 11:49:13,944 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,945 - INFO - instance_data_object_uuid befcf6f0-cfcb-49b7-b661-de48ad8a44c8 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,945 - INFO - parsing ../problem_instances/problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json
+2024-12-06 11:49:13,945 - INFO - problem_instance UUID: d712afaf-6ec4-42d9-b5fd-1edee3ec1046
+2024-12-06 11:49:13,945 - INFO - problem_instance short name: O_1
+2024-12-06 11:49:13,945 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 11:49:13,945 - INFO - task UUID: 752966e5-7de7-4506-82ae-6b22cd54b1c1...
+2024-12-06 11:49:13,946 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,947 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,947 - INFO - number of supporting files: 2
+2024-12-06 11:49:13,947 - INFO - supporting data file UUID: 0767fb16-25bd-4f1c-b134-6b536191b36e.
+2024-12-06 11:49:13,947 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz.
+2024-12-06 11:49:13,947 - INFO - assuming fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz is an FCIDUMP file.
+2024-12-06 11:49:13,958 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,958 - INFO - instance_data_object_uuid 0767fb16-25bd-4f1c-b134-6b536191b36e is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,959 - INFO - supporting data file UUID: db942588-339b-4fb6-a293-f853ebb812d7.
+2024-12-06 11:49:13,959 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk.
+2024-12-06 11:49:13,959 - INFO - assuming O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 11:49:13,959 - INFO - task UUID: 64122cc6-e1bb-4c11-8d00-2189d27194f1...
+2024-12-06 11:49:13,960 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,960 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,960 - INFO - number of supporting files: 2
+2024-12-06 11:49:13,960 - INFO - supporting data file UUID: 3b587c2c-9579-4c7b-8b3f-e00c69c42981.
+2024-12-06 11:49:13,960 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vqz.3b587c2c-9579-4c7b-8b3f-e00c69c42981.gz.
+2024-12-06 11:49:13,960 - INFO - assuming fcidump.O1_vqz.3b587c2c-9579-4c7b-8b3f-e00c69c42981.gz is an FCIDUMP file.
+2024-12-06 11:49:13,971 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,972 - INFO - instance_data_object_uuid 3b587c2c-9579-4c7b-8b3f-e00c69c42981 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,972 - INFO - supporting data file UUID: 9f9fdd09-bfd1-4771-a9b7-fbd854a6b0dc.
+2024-12-06 11:49:13,972 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vqz.9f9fdd09-bfd1-4771-a9b7-fbd854a6b0dc.chk.
+2024-12-06 11:49:13,972 - INFO - assuming O1_vqz.9f9fdd09-bfd1-4771-a9b7-fbd854a6b0dc.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 11:49:13,972 - INFO - task UUID: f9bdbb3b-91b6-43f3-93ca-bef1e10d3835...
+2024-12-06 11:49:13,973 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,973 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,974 - INFO - number of supporting files: 2
+2024-12-06 11:49:13,974 - INFO - supporting data file UUID: ee1c9912-bca9-42fa-a90d-421e9a26c785.
+2024-12-06 11:49:13,974 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.gz.
+2024-12-06 11:49:13,974 - INFO - assuming fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.gz is an FCIDUMP file.
+2024-12-06 11:49:13,985 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,985 - INFO - instance_data_object_uuid ee1c9912-bca9-42fa-a90d-421e9a26c785 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,985 - INFO - supporting data file UUID: b295de3f-c1ac-42ed-baf4-97cc52e0dba2.
+2024-12-06 11:49:13,985 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vtz.b295de3f-c1ac-42ed-baf4-97cc52e0dba2.chk.
+2024-12-06 11:49:13,985 - INFO - assuming O1_vtz.b295de3f-c1ac-42ed-baf4-97cc52e0dba2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 11:49:13,985 - INFO - parsing ../problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json
+2024-12-06 11:49:13,985 - INFO - problem_instance UUID: 379781b8-5732-492e-9fca-6fad3fc3692a
+2024-12-06 11:49:13,985 - INFO - problem_instance short name: c_h3_cl_0
+2024-12-06 11:49:13,985 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 11:49:13,985 - INFO - task UUID: 0667179a-19eb-44b9-a544-dae8793fdc3f...
+2024-12-06 11:49:13,986 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:13,987 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:13,987 - INFO - number of supporting files: 2
+2024-12-06 11:49:13,987 - INFO - supporting data file UUID: 80298b55-8915-462f-8f20-e4332c94ed41.
+2024-12-06 11:49:13,987 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h3_cl_cc-pVDZ.80298b55-8915-462f-8f20-e4332c94ed41.gz.
+2024-12-06 11:49:13,987 - INFO - assuming fcidump.c_h3_cl_cc-pVDZ.80298b55-8915-462f-8f20-e4332c94ed41.gz is an FCIDUMP file.
+2024-12-06 11:49:13,998 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:13,999 - INFO - instance_data_object_uuid 80298b55-8915-462f-8f20-e4332c94ed41 is already in the feature database.  Skipping it!
+2024-12-06 11:49:13,999 - INFO - supporting data file UUID: a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.
+2024-12-06 11:49:13,999 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h3_cl_cc-pVDZ.a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.chk.
+2024-12-06 11:49:13,999 - INFO - assuming c_h3_cl_cc-pVDZ.a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 11:49:13,999 - INFO - task UUID: ae315bef-f3c6-4c84-93c5-0d8ab510ece3...
+2024-12-06 11:49:14,000 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:14,000 - INFO - number of orbitals:  106
+2024-12-06 11:49:14,000 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 11:49:14,000 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 11:49:14,000 - INFO - moving on ...
+2024-12-06 11:49:14,000 - INFO - parsing ../problem_instances/problem_instance.benzene.f377cc27-366a-45af-b45a-c8478e4b6199.json
+2024-12-06 11:49:14,000 - INFO - problem_instance UUID: f377cc27-366a-45af-b45a-c8478e4b6199
+2024-12-06 11:49:14,001 - INFO - problem_instance short name: benzene
+2024-12-06 11:49:14,001 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 11:49:14,001 - INFO - task UUID: b86457a4-abf4-43c9-9c08-2397e95b7c0f...
+2024-12-06 11:49:14,001 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:14,001 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:14,001 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:14,002 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:14,002 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:14,003 - INFO - number of supporting files: 1
+2024-12-06 11:49:14,003 - INFO - supporting data file UUID: 4c655f65-1899-469c-975a-a3caec750697.
+2024-12-06 11:49:14,003 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz.
+2024-12-06 11:49:14,003 - INFO - assuming FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz is an FCIDUMP file.
+2024-12-06 11:49:14,014 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:14,014 - INFO - instance_data_object_uuid 4c655f65-1899-469c-975a-a3caec750697 is already in the feature database.  Skipping it!
+2024-12-06 11:49:14,014 - INFO - task UUID: 7148b36a-0571-4a41-9239-19a97339f68a...
+2024-12-06 11:49:14,014 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:14,015 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:14,015 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:14,016 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:14,016 - INFO - number of orbitals:  108
+2024-12-06 11:49:14,016 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 11:49:14,016 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 11:49:14,016 - INFO - moving on ...
+2024-12-06 11:49:14,016 - INFO - parsing ../problem_instances/problem_instance.cr_dimer.8ed1a800-a4c6-4bff-a6de-cb220554c42f.json
+2024-12-06 11:49:14,017 - INFO - problem_instance UUID: 8ed1a800-a4c6-4bff-a6de-cb220554c42f
+2024-12-06 11:49:14,017 - INFO - problem_instance short name: cr_dimer
+2024-12-06 11:49:14,017 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-06 11:49:14,017 - INFO - task UUID: 9030e9c9-0323-413c-a98e-aba16b180ba7...
+2024-12-06 11:49:14,017 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:14,017 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:14,017 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:14,018 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:14,018 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:14,019 - INFO - number of supporting files: 1
+2024-12-06 11:49:14,019 - INFO - supporting data file UUID: 3092dd74-660d-4c7a-9d43-16d1436e084b.
+2024-12-06 11:49:14,019 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz.
+2024-12-06 11:49:14,019 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz is an FCIDUMP file.
+2024-12-06 11:49:14,030 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:14,030 - INFO - instance_data_object_uuid 3092dd74-660d-4c7a-9d43-16d1436e084b is already in the feature database.  Skipping it!
+2024-12-06 11:49:14,030 - INFO - task UUID: c7c653b0-4440-4a36-a66b-8b81a9a351c7...
+2024-12-06 11:49:14,030 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:14,030 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:14,030 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:14,032 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:14,032 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:14,032 - INFO - number of supporting files: 1
+2024-12-06 11:49:14,032 - INFO - supporting data file UUID: 96843098-e69d-4d1f-8a88-5b24826f7390.
+2024-12-06 11:49:14,032 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz.
+2024-12-06 11:49:14,032 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz is an FCIDUMP file.
+2024-12-06 11:49:14,043 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:14,044 - INFO - instance_data_object_uuid 96843098-e69d-4d1f-8a88-5b24826f7390 is already in the feature database.  Skipping it!
+2024-12-06 11:49:14,044 - INFO - task UUID: 82f35801-6276-4090-a9aa-b821d94708d4...
+2024-12-06 11:49:14,044 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:14,044 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:14,044 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:14,045 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:14,046 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:14,046 - INFO - number of supporting files: 1
+2024-12-06 11:49:14,046 - INFO - supporting data file UUID: 673dfe91-d90e-4ecd-8560-d6d74de11070.
+2024-12-06 11:49:14,046 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_cc-pvdz-dk_ne_12.673dfe91-d90e-4ecd-8560-d6d74de11070.gz.
+2024-12-06 11:49:14,046 - INFO - assuming FCIDUMP_d_1.68_b_cc-pvdz-dk_ne_12.673dfe91-d90e-4ecd-8560-d6d74de11070.gz is an FCIDUMP file.
+2024-12-06 11:49:14,058 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:14,058 - INFO - instance_data_object_uuid 673dfe91-d90e-4ecd-8560-d6d74de11070 is already in the feature database.  Skipping it!
+2024-12-06 11:49:14,058 - INFO - task UUID: 362386c9-f0c2-483e-a64d-52208ab9bbc1...
+2024-12-06 11:49:14,058 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:14,059 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:14,059 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:14,060 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:14,061 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:14,061 - INFO - number of supporting files: 1
+2024-12-06 11:49:14,061 - INFO - supporting data file UUID: 4412b7d6-86db-4616-9dd2-2c32ee02560f.
+2024-12-06 11:49:14,061 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_cc-pvdz-dk_ne_28.4412b7d6-86db-4616-9dd2-2c32ee02560f.gz.
+2024-12-06 11:49:14,061 - INFO - assuming FCIDUMP_d_1.68_b_cc-pvdz-dk_ne_28.4412b7d6-86db-4616-9dd2-2c32ee02560f.gz is an FCIDUMP file.
+2024-12-06 11:49:14,072 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:14,073 - INFO - instance_data_object_uuid 4412b7d6-86db-4616-9dd2-2c32ee02560f is already in the feature database.  Skipping it!
+2024-12-06 11:49:14,073 - INFO - task UUID: 61ad4cfe-b057-4dd8-bd06-ed56347745c1...
+2024-12-06 11:49:14,073 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:14,073 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:14,073 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:14,074 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:14,075 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:14,075 - INFO - number of supporting files: 1
+2024-12-06 11:49:14,075 - INFO - supporting data file UUID: cdf017c4-7c30-4274-9567-f5e55a6ba857.
+2024-12-06 11:49:14,075 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz.
+2024-12-06 11:49:14,075 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz is an FCIDUMP file.
+2024-12-06 11:49:14,086 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:14,087 - INFO - instance_data_object_uuid cdf017c4-7c30-4274-9567-f5e55a6ba857 is already in the feature database.  Skipping it!
+2024-12-06 11:49:14,087 - INFO - task UUID: fc25a232-d249-4e1c-a9ec-360cab33f779...
+2024-12-06 11:49:14,087 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:14,087 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:14,087 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:14,088 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:14,089 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:14,089 - INFO - number of supporting files: 1
+2024-12-06 11:49:14,089 - INFO - supporting data file UUID: d9341cde-90e8-4d1e-beb2-4e40246d31ce.
+2024-12-06 11:49:14,089 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz.
+2024-12-06 11:49:14,089 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz is an FCIDUMP file.
+2024-12-06 11:49:14,100 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:14,101 - INFO - instance_data_object_uuid d9341cde-90e8-4d1e-beb2-4e40246d31ce is already in the feature database.  Skipping it!
+2024-12-06 11:49:14,101 - INFO - task UUID: b99ec02f-b46a-43fe-8a87-1b3286e072d8...
+2024-12-06 11:49:14,101 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:14,101 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:14,101 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:14,102 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:14,103 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:14,103 - INFO - number of supporting files: 1
+2024-12-06 11:49:14,103 - INFO - supporting data file UUID: 5439a548-153b-4990-be12-f0e33c30fe63.
+2024-12-06 11:49:14,103 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_cc-pvdz-dk_ne_12.5439a548-153b-4990-be12-f0e33c30fe63.gz.
+2024-12-06 11:49:14,103 - INFO - assuming FCIDUMP_d_2.0_b_cc-pvdz-dk_ne_12.5439a548-153b-4990-be12-f0e33c30fe63.gz is an FCIDUMP file.
+2024-12-06 11:49:14,114 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:14,115 - INFO - instance_data_object_uuid 5439a548-153b-4990-be12-f0e33c30fe63 is already in the feature database.  Skipping it!
+2024-12-06 11:49:14,115 - INFO - task UUID: 8874bf11-f594-41df-b8a0-d2a7441904a1...
+2024-12-06 11:49:14,115 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:14,115 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:14,115 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:14,116 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:14,117 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:14,117 - INFO - number of supporting files: 1
+2024-12-06 11:49:14,117 - INFO - supporting data file UUID: e2995852-9911-4021-a82f-5b14ddb2d5c8.
+2024-12-06 11:49:14,117 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_cc-pvdz-dk_ne_28.e2995852-9911-4021-a82f-5b14ddb2d5c8.gz.
+2024-12-06 11:49:14,117 - INFO - assuming FCIDUMP_d_2.0_b_cc-pvdz-dk_ne_28.e2995852-9911-4021-a82f-5b14ddb2d5c8.gz is an FCIDUMP file.
+2024-12-06 11:49:14,128 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:14,129 - INFO - instance_data_object_uuid e2995852-9911-4021-a82f-5b14ddb2d5c8 is already in the feature database.  Skipping it!
+2024-12-06 11:49:14,129 - INFO - task UUID: 202e6184-1e7d-4c02-a82a-f588b6abf809...
+2024-12-06 11:49:14,129 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:14,129 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:14,129 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:14,130 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:14,131 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:14,131 - INFO - number of supporting files: 1
+2024-12-06 11:49:14,131 - INFO - supporting data file UUID: 67acc90d-1a9e-49a7-98a1-8ca643dca272.
+2024-12-06 11:49:14,131 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz.
+2024-12-06 11:49:14,131 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz is an FCIDUMP file.
+2024-12-06 11:49:14,142 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:14,143 - INFO - instance_data_object_uuid 67acc90d-1a9e-49a7-98a1-8ca643dca272 is already in the feature database.  Skipping it!
+2024-12-06 11:49:14,143 - INFO - task UUID: 7c8f0a36-cda5-4b33-bb46-4e58a15b37a1...
+2024-12-06 11:49:14,143 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:14,143 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:14,143 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:14,144 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:14,145 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:14,145 - INFO - number of supporting files: 1
+2024-12-06 11:49:14,145 - INFO - supporting data file UUID: 01d526fb-276e-4369-85d4-66a553a1d02e.
+2024-12-06 11:49:14,145 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz.
+2024-12-06 11:49:14,145 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz is an FCIDUMP file.
+2024-12-06 11:49:14,156 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:14,157 - INFO - instance_data_object_uuid 01d526fb-276e-4369-85d4-66a553a1d02e is already in the feature database.  Skipping it!
+2024-12-06 11:49:14,157 - INFO - task UUID: cbab5937-5e2f-4f3f-819e-ede8b66d7238...
+2024-12-06 11:49:14,157 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:14,157 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:14,157 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:14,158 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:14,159 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:14,159 - INFO - number of supporting files: 1
+2024-12-06 11:49:14,159 - INFO - supporting data file UUID: b0eb2de4-1286-4cfb-8724-e5e4bfc7a4f4.
+2024-12-06 11:49:14,159 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_cc-pvdz-dk_ne_12.b0eb2de4-1286-4cfb-8724-e5e4bfc7a4f4.gz.
+2024-12-06 11:49:14,159 - INFO - assuming FCIDUMP_d_3.0_b_cc-pvdz-dk_ne_12.b0eb2de4-1286-4cfb-8724-e5e4bfc7a4f4.gz is an FCIDUMP file.
+2024-12-06 11:49:14,170 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:14,171 - INFO - instance_data_object_uuid b0eb2de4-1286-4cfb-8724-e5e4bfc7a4f4 is already in the feature database.  Skipping it!
+2024-12-06 11:49:14,171 - INFO - task UUID: c28e09e1-5983-42f7-9ecb-b271438ebcc8...
+2024-12-06 11:49:14,171 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 11:49:14,171 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 11:49:14,171 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 11:49:14,172 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:14,173 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:14,173 - INFO - number of supporting files: 1
+2024-12-06 11:49:14,173 - INFO - supporting data file UUID: 2101e6fa-9fb3-4697-98be-25a4e0de2079.
+2024-12-06 11:49:14,173 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_cc-pvdz-dk_ne_28.2101e6fa-9fb3-4697-98be-25a4e0de2079.gz.
+2024-12-06 11:49:14,173 - INFO - assuming FCIDUMP_d_3.0_b_cc-pvdz-dk_ne_28.2101e6fa-9fb3-4697-98be-25a4e0de2079.gz is an FCIDUMP file.
+2024-12-06 11:49:14,184 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:14,184 - INFO - instance_data_object_uuid 2101e6fa-9fb3-4697-98be-25a4e0de2079 is already in the feature database.  Skipping it!
+2024-12-06 11:49:14,185 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
+2024-12-06 11:49:14,185 - INFO - problem_instance UUID: 7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13
+2024-12-06 11:49:14,185 - INFO - problem_instance short name: planted_solution_0005
+2024-12-06 11:49:14,185 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 11:49:14,185 - INFO - task UUID: a41a284c-7baa-438e-9323-532091c7a78f...
+2024-12-06 11:49:14,186 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:14,186 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:14,186 - INFO - number of supporting files: 1
+2024-12-06 11:49:14,186 - INFO - supporting data file UUID: 0ddeaaab-a6ef-436b-8189-290afa6408ea.
+2024-12-06 11:49:14,186 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz.
+2024-12-06 11:49:14,186 - INFO - assuming fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz is an FCIDUMP file.
+2024-12-06 11:49:14,197 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:14,198 - INFO - instance_data_object_uuid 0ddeaaab-a6ef-436b-8189-290afa6408ea is already in the feature database.  Skipping it!
+2024-12-06 11:49:14,198 - INFO - parsing ../problem_instances/problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json
+2024-12-06 11:49:14,198 - INFO - problem_instance UUID: bc202949-d76c-4962-b937-5c12b298b8b4
+2024-12-06 11:49:14,198 - INFO - problem_instance short name: Mn_0
+2024-12-06 11:49:14,198 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 11:49:14,198 - INFO - task UUID: 289f5dfe-e6d5-48a3-a6ae-25088321d3c6...
+2024-12-06 11:49:14,199 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:14,199 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:14,199 - INFO - number of supporting files: 2
+2024-12-06 11:49:14,199 - INFO - supporting data file UUID: a83413fb-96e3-466e-910b-6d4bab7cdf1d.
+2024-12-06 11:49:14,200 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn0_vdz.a83413fb-96e3-466e-910b-6d4bab7cdf1d.gz.
+2024-12-06 11:49:14,200 - INFO - assuming fcidump.Mn0_vdz.a83413fb-96e3-466e-910b-6d4bab7cdf1d.gz is an FCIDUMP file.
+2024-12-06 11:49:14,211 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:14,211 - INFO - instance_data_object_uuid a83413fb-96e3-466e-910b-6d4bab7cdf1d is already in the feature database.  Skipping it!
+2024-12-06 11:49:14,211 - INFO - supporting data file UUID: da9344cd-a191-40aa-a0bd-726e7200facf.
+2024-12-06 11:49:14,211 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Mn0_vdz.da9344cd-a191-40aa-a0bd-726e7200facf.chk.
+2024-12-06 11:49:14,211 - INFO - assuming Mn0_vdz.da9344cd-a191-40aa-a0bd-726e7200facf.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 11:49:14,211 - INFO - task UUID: 24f12fad-130e-44fc-8b07-bc26c5a3d878...
+2024-12-06 11:49:14,213 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:14,213 - INFO - number of orbitals:  88
+2024-12-06 11:49:14,213 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 11:49:14,213 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 11:49:14,213 - INFO - moving on ...
+2024-12-06 11:49:14,213 - INFO - parsing ../problem_instances/problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json
+2024-12-06 11:49:14,213 - INFO - problem_instance UUID: bcc86483-2a7e-4271-b6fc-238ef5e682f6
+2024-12-06 11:49:14,213 - INFO - problem_instance short name: VO_0
+2024-12-06 11:49:14,213 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 11:49:14,213 - INFO - task UUID: 63c089b2-1940-4301-89d6-93ecc98c07f1...
+2024-12-06 11:49:14,214 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:14,214 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:14,214 - INFO - number of supporting files: 2
+2024-12-06 11:49:14,215 - INFO - supporting data file UUID: c6137fbe-c5ef-4572-9e3a-3261e9acaca0.
+2024-12-06 11:49:14,215 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.VO_vdz.c6137fbe-c5ef-4572-9e3a-3261e9acaca0.gz.
+2024-12-06 11:49:14,215 - INFO - assuming fcidump.VO_vdz.c6137fbe-c5ef-4572-9e3a-3261e9acaca0.gz is an FCIDUMP file.
+2024-12-06 11:49:14,226 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:14,226 - INFO - instance_data_object_uuid c6137fbe-c5ef-4572-9e3a-3261e9acaca0 is already in the feature database.  Skipping it!
+2024-12-06 11:49:14,226 - INFO - supporting data file UUID: 033989fa-5cc5-4ca2-8e7a-a567b823a18f.
+2024-12-06 11:49:14,226 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/VO_vdz.033989fa-5cc5-4ca2-8e7a-a567b823a18f.chk.
+2024-12-06 11:49:14,226 - INFO - assuming VO_vdz.033989fa-5cc5-4ca2-8e7a-a567b823a18f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 11:49:14,226 - INFO - parsing ../problem_instances/problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json
+2024-12-06 11:49:14,227 - INFO - problem_instance UUID: 892e3341-7186-44c6-9a1a-20f270ddc8b8
+2024-12-06 11:49:14,227 - INFO - problem_instance short name: h_f_0
+2024-12-06 11:49:14,227 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 11:49:14,227 - INFO - task UUID: b59bd259-4941-4cec-bca5-e2795c35d8e0...
+2024-12-06 11:49:14,228 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:14,228 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:14,228 - INFO - number of supporting files: 2
+2024-12-06 11:49:14,228 - INFO - supporting data file UUID: b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.
+2024-12-06 11:49:14,228 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz.
+2024-12-06 11:49:14,228 - INFO - assuming fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz is an FCIDUMP file.
+2024-12-06 11:49:14,239 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:14,240 - INFO - instance_data_object_uuid b93a2eeb-79c3-4f98-8919-f5e0aaedcea7 is already in the feature database.  Skipping it!
+2024-12-06 11:49:14,240 - INFO - supporting data file UUID: 3bb657ac-2131-4ee7-9859-9e4ff876245a.
+2024-12-06 11:49:14,240 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk.
+2024-12-06 11:49:14,240 - INFO - assuming h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 11:49:14,240 - INFO - task UUID: 9e3c577f-a25d-42f5-a809-61dfb63a52de...
+2024-12-06 11:49:14,241 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 11:49:14,241 - INFO - attempting to process the Hamiltonian...
+2024-12-06 11:49:14,241 - INFO - number of supporting files: 2
+2024-12-06 11:49:14,241 - INFO - supporting data file UUID: ff2ff7dd-2eb8-4565-a59e-76a47db07fbc.
+2024-12-06 11:49:14,241 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVQZ.ff2ff7dd-2eb8-4565-a59e-76a47db07fbc.gz.
+2024-12-06 11:49:14,242 - INFO - assuming fcidump.h_f_cc-pVQZ.ff2ff7dd-2eb8-4565-a59e-76a47db07fbc.gz is an FCIDUMP file.
+2024-12-06 11:49:14,253 - INFO - number of entries in Hamiltonian_features.csv:  184
+2024-12-06 11:49:14,253 - INFO - did NOT find instance_data_object_uuid ff2ff7dd-2eb8-4565-a59e-76a47db07fbc in database.
+2024-12-06 11:49:14,253 - INFO - Processing instance_data_object_uuid ff2ff7dd-2eb8-4565-a59e-76a47db07fbc ...
+2024-12-06 11:49:14,253 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVQZ.ff2ff7dd-2eb8-4565-a59e-76a47db07fbc.gz...
+2024-12-06 11:49:14,257 - INFO - Connected (version 2.0, client 0)
+2024-12-06 11:49:14,815 - INFO - Authentication (publickey) successful!
+2024-12-06 11:49:14,843 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-06 11:49:34,506 - INFO - [chan 0] sftp session closed.
+2024-12-06 11:49:34,507 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-06 11:49:34,507 - INFO - decompressing file fcidump.h_f_cc-pVQZ.ff2ff7dd-2eb8-4565-a59e-76a47db07fbc.gz...
+2024-12-06 11:49:36,031 - INFO - this script has been running for 49.72 hours.
+2024-12-06 11:49:36,032 - INFO - ===============================================
+2024-12-06 11:49:36,032 - INFO - calculating Hamiltonian features...
+2024-12-06 11:49:36,032 - INFO - reading data from fcidump.h_f_cc-pVQZ.ff2ff7dd-2eb8-4565-a59e-76a47db07fbc
+2024-12-06 11:49:49,187 - INFO - finished reading FCIDUMP data.
+2024-12-06 11:49:49,188 - INFO - data['NORB']: 85
+2024-12-06 11:49:49,188 - INFO - len(data['H1']): 85
+2024-12-06 11:49:49,188 - INFO - ao2mo.restore...
+2024-12-06 11:49:49,300 - INFO - done.
+2024-12-06 11:49:49,300 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-06 11:49:49,300 - INFO - done.
+2024-12-06 11:49:49,300 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-06 13:20:32,644 - INFO - done.
+2024-12-06 13:20:32,644 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-06 13:30:07,697 - INFO - done.
+2024-12-06 13:30:07,697 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-06 13:31:09,244 - INFO - done.
+2024-12-06 13:31:09,245 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-06 13:31:25,056 - INFO - done.
+2024-12-06 13:31:25,056 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-06 13:31:25,057 - INFO - done.
+2024-12-06 13:31:25,057 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-06 13:31:25,057 - INFO - done.
+2024-12-06 13:31:30,355 - INFO - Hamiltonian features calculation run time (seconds): 6114.323781
+2024-12-06 13:31:30,356 - INFO - wrote df_eigs to file: df_eigs.ff2ff7dd-2eb8-4565-a59e-76a47db07fbc.bin
+2024-12-06 13:31:30,356 - INFO - deleting file fcidump.h_f_cc-pVQZ.ff2ff7dd-2eb8-4565-a59e-76a47db07fbc.
+2024-12-06 13:31:30,393 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-06 13:31:30,401 - INFO - this script has been running for 51.42 hours.
+2024-12-06 13:31:30,401 - INFO - supporting data file UUID: ddc246a3-9770-4542-8cfd-74afbff4e7a0.
+2024-12-06 13:31:30,401 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVQZ.ddc246a3-9770-4542-8cfd-74afbff4e7a0.chk.
+2024-12-06 13:31:30,401 - INFO - assuming h_f_cc-pVQZ.ddc246a3-9770-4542-8cfd-74afbff4e7a0.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 13:31:30,401 - INFO - task UUID: daa86ad6-bda9-4d47-a50d-4ec34801bd82...
+2024-12-06 13:31:30,402 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 13:31:30,403 - INFO - attempting to process the Hamiltonian...
+2024-12-06 13:31:30,403 - INFO - number of supporting files: 2
+2024-12-06 13:31:30,403 - INFO - supporting data file UUID: 819ffa8e-51ee-4e78-aa07-17686d7a9488.
+2024-12-06 13:31:30,403 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.gz.
+2024-12-06 13:31:30,403 - INFO - assuming fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.gz is an FCIDUMP file.
+2024-12-06 13:31:30,414 - INFO - number of entries in Hamiltonian_features.csv:  185
+2024-12-06 13:31:30,414 - INFO - instance_data_object_uuid 819ffa8e-51ee-4e78-aa07-17686d7a9488 is already in the feature database.  Skipping it!
+2024-12-06 13:31:30,414 - INFO - supporting data file UUID: 7369a736-b751-4ace-a057-7f6a07194ffa.
+2024-12-06 13:31:30,414 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVTZ.7369a736-b751-4ace-a057-7f6a07194ffa.chk.
+2024-12-06 13:31:30,415 - INFO - assuming h_f_cc-pVTZ.7369a736-b751-4ace-a057-7f6a07194ffa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 13:31:30,415 - INFO - parsing ../problem_instances/problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json
+2024-12-06 13:31:30,415 - INFO - problem_instance UUID: 9823b0dd-87b6-4793-9741-e8cbcf2b50c0
+2024-12-06 13:31:30,415 - INFO - problem_instance short name: Ti_1
+2024-12-06 13:31:30,415 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 13:31:30,415 - INFO - task UUID: 2cd76a23-0514-458a-b588-94e2d10564d3...
+2024-12-06 13:31:30,416 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 13:31:30,416 - INFO - attempting to process the Hamiltonian...
+2024-12-06 13:31:30,416 - INFO - number of supporting files: 2
+2024-12-06 13:31:30,416 - INFO - supporting data file UUID: 760e312c-9982-486d-b50e-d9acb003aedc.
+2024-12-06 13:31:30,416 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti1_vdz.760e312c-9982-486d-b50e-d9acb003aedc.gz.
+2024-12-06 13:31:30,416 - INFO - assuming fcidump.Ti1_vdz.760e312c-9982-486d-b50e-d9acb003aedc.gz is an FCIDUMP file.
+2024-12-06 13:31:30,428 - INFO - number of entries in Hamiltonian_features.csv:  185
+2024-12-06 13:31:30,428 - INFO - instance_data_object_uuid 760e312c-9982-486d-b50e-d9acb003aedc is already in the feature database.  Skipping it!
+2024-12-06 13:31:30,428 - INFO - supporting data file UUID: c4414ea6-320e-4c98-89ef-cc16d7932fd7.
+2024-12-06 13:31:30,428 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Ti1_vdz.c4414ea6-320e-4c98-89ef-cc16d7932fd7.chk.
+2024-12-06 13:31:30,428 - INFO - assuming Ti1_vdz.c4414ea6-320e-4c98-89ef-cc16d7932fd7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 13:31:30,428 - INFO - task UUID: c7049602-5460-4277-8148-d9c66012f8f0...
+2024-12-06 13:31:30,430 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 13:31:30,430 - INFO - number of orbitals:  88
+2024-12-06 13:31:30,430 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 13:31:30,430 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 13:31:30,430 - INFO - moving on ...
+2024-12-06 13:31:30,430 - INFO - parsing ../problem_instances/problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json
+2024-12-06 13:31:30,430 - INFO - problem_instance UUID: f1a6b508-75e8-4afb-9c81-fc61af11b523
+2024-12-06 13:31:30,430 - INFO - problem_instance short name: n2_h4_0
+2024-12-06 13:31:30,430 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 13:31:30,430 - INFO - task UUID: 828c931b-4d5a-486e-ba26-abb293c1ccef...
+2024-12-06 13:31:30,431 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 13:31:30,432 - INFO - attempting to process the Hamiltonian...
+2024-12-06 13:31:30,432 - INFO - number of supporting files: 2
+2024-12-06 13:31:30,432 - INFO - supporting data file UUID: aba33661-3ce8-4f28-824f-e98244906d94.
+2024-12-06 13:31:30,432 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_h4_cc-pVDZ.aba33661-3ce8-4f28-824f-e98244906d94.gz.
+2024-12-06 13:31:30,432 - INFO - assuming fcidump.n2_h4_cc-pVDZ.aba33661-3ce8-4f28-824f-e98244906d94.gz is an FCIDUMP file.
+2024-12-06 13:31:30,444 - INFO - number of entries in Hamiltonian_features.csv:  185
+2024-12-06 13:31:30,444 - INFO - instance_data_object_uuid aba33661-3ce8-4f28-824f-e98244906d94 is already in the feature database.  Skipping it!
+2024-12-06 13:31:30,444 - INFO - supporting data file UUID: 93193d14-3f99-4495-bcf8-e60f9d863904.
+2024-12-06 13:31:30,444 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_h4_cc-pVDZ.93193d14-3f99-4495-bcf8-e60f9d863904.chk.
+2024-12-06 13:31:30,444 - INFO - assuming n2_h4_cc-pVDZ.93193d14-3f99-4495-bcf8-e60f9d863904.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 13:31:30,444 - INFO - parsing ../problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json
+2024-12-06 13:31:30,444 - INFO - problem_instance UUID: 674b572a-3d6d-4418-8cc2-4755d90367ee
+2024-12-06 13:31:30,444 - INFO - problem_instance short name: h3_c_s_h_0
+2024-12-06 13:31:30,444 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 13:31:30,444 - INFO - task UUID: ff159145-fd97-486b-bf16-fc766b362ea3...
+2024-12-06 13:31:30,446 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 13:31:30,446 - INFO - attempting to process the Hamiltonian...
+2024-12-06 13:31:30,446 - INFO - number of supporting files: 2
+2024-12-06 13:31:30,446 - INFO - supporting data file UUID: 65a71ea2-097e-472c-b96a-13ddf6a0962c.
+2024-12-06 13:31:30,446 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h3_c_s_h_cc-pVDZ.65a71ea2-097e-472c-b96a-13ddf6a0962c.gz.
+2024-12-06 13:31:30,446 - INFO - assuming fcidump.h3_c_s_h_cc-pVDZ.65a71ea2-097e-472c-b96a-13ddf6a0962c.gz is an FCIDUMP file.
+2024-12-06 13:31:30,457 - INFO - number of entries in Hamiltonian_features.csv:  185
+2024-12-06 13:31:30,457 - INFO - instance_data_object_uuid 65a71ea2-097e-472c-b96a-13ddf6a0962c is already in the feature database.  Skipping it!
+2024-12-06 13:31:30,457 - INFO - supporting data file UUID: 2286fa4e-2324-4f1f-990e-6b397286e4d2.
+2024-12-06 13:31:30,458 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h3_c_s_h_cc-pVDZ.2286fa4e-2324-4f1f-990e-6b397286e4d2.chk.
+2024-12-06 13:31:30,458 - INFO - assuming h3_c_s_h_cc-pVDZ.2286fa4e-2324-4f1f-990e-6b397286e4d2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 13:31:30,458 - INFO - parsing ../problem_instances/problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json
+2024-12-06 13:31:30,458 - INFO - problem_instance UUID: 162f41da-af43-427c-a8bc-ae9fa97ace95
+2024-12-06 13:31:30,458 - INFO - problem_instance short name: O_0
+2024-12-06 13:31:30,458 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 13:31:30,458 - INFO - task UUID: 402d5237-16a3-4eb8-8bd4-5dcf2cb14c36...
+2024-12-06 13:31:30,459 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 13:31:30,459 - INFO - attempting to process the Hamiltonian...
+2024-12-06 13:31:30,459 - INFO - number of supporting files: 2
+2024-12-06 13:31:30,459 - INFO - supporting data file UUID: c3e26bde-f8e2-4e34-a833-9176dc6c5d58.
+2024-12-06 13:31:30,459 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz.
+2024-12-06 13:31:30,460 - INFO - assuming fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz is an FCIDUMP file.
+2024-12-06 13:31:30,471 - INFO - number of entries in Hamiltonian_features.csv:  185
+2024-12-06 13:31:30,471 - INFO - instance_data_object_uuid c3e26bde-f8e2-4e34-a833-9176dc6c5d58 is already in the feature database.  Skipping it!
+2024-12-06 13:31:30,471 - INFO - supporting data file UUID: ea4019d6-415e-4efd-8627-d973327ce19e.
+2024-12-06 13:31:30,471 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk.
+2024-12-06 13:31:30,471 - INFO - assuming O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 13:31:30,471 - INFO - task UUID: b4e88a1e-f05f-4ff7-bd91-b24a5073c6ca...
+2024-12-06 13:31:30,473 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 13:31:30,473 - INFO - attempting to process the Hamiltonian...
+2024-12-06 13:31:30,473 - INFO - number of supporting files: 2
+2024-12-06 13:31:30,473 - INFO - supporting data file UUID: 31ade416-8bd1-4671-953c-c62f281cd96d.
+2024-12-06 13:31:30,473 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vqz.31ade416-8bd1-4671-953c-c62f281cd96d.gz.
+2024-12-06 13:31:30,473 - INFO - assuming fcidump.O0_vqz.31ade416-8bd1-4671-953c-c62f281cd96d.gz is an FCIDUMP file.
+2024-12-06 13:31:30,484 - INFO - number of entries in Hamiltonian_features.csv:  185
+2024-12-06 13:31:30,484 - INFO - instance_data_object_uuid 31ade416-8bd1-4671-953c-c62f281cd96d is already in the feature database.  Skipping it!
+2024-12-06 13:31:30,484 - INFO - supporting data file UUID: 2b1cc7fa-5247-4518-8fdb-3e467de4c483.
+2024-12-06 13:31:30,484 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vqz.2b1cc7fa-5247-4518-8fdb-3e467de4c483.chk.
+2024-12-06 13:31:30,485 - INFO - assuming O0_vqz.2b1cc7fa-5247-4518-8fdb-3e467de4c483.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 13:31:30,485 - INFO - task UUID: 85a3a8d6-f2c7-458c-bbc3-25fd76d9afc0...
+2024-12-06 13:31:30,486 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 13:31:30,486 - INFO - attempting to process the Hamiltonian...
+2024-12-06 13:31:30,486 - INFO - number of supporting files: 2
+2024-12-06 13:31:30,486 - INFO - supporting data file UUID: 1661aaae-621a-430d-990a-bcbbbe270dfb.
+2024-12-06 13:31:30,486 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.gz.
+2024-12-06 13:31:30,486 - INFO - assuming fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.gz is an FCIDUMP file.
+2024-12-06 13:31:30,498 - INFO - number of entries in Hamiltonian_features.csv:  185
+2024-12-06 13:31:30,498 - INFO - instance_data_object_uuid 1661aaae-621a-430d-990a-bcbbbe270dfb is already in the feature database.  Skipping it!
+2024-12-06 13:31:30,498 - INFO - supporting data file UUID: dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.
+2024-12-06 13:31:30,498 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vtz.dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.chk.
+2024-12-06 13:31:30,498 - INFO - assuming O0_vtz.dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 13:31:30,498 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
+2024-12-06 13:31:30,498 - INFO - problem_instance UUID: b57eb979-5c09-4974-97b4-5862e109a1ae
+2024-12-06 13:31:30,499 - INFO - problem_instance short name: planted_solution_0008
+2024-12-06 13:31:30,499 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 13:31:30,499 - INFO - task UUID: af56de36-35aa-44b9-8eb7-b9c1e8f7d0f3...
+2024-12-06 13:31:30,500 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 13:31:30,500 - INFO - attempting to process the Hamiltonian...
+2024-12-06 13:31:30,500 - INFO - number of supporting files: 1
+2024-12-06 13:31:30,500 - INFO - supporting data file UUID: 44060124-8f2d-4a91-80a9-5a29f0f4f716.
+2024-12-06 13:31:30,500 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz.
+2024-12-06 13:31:30,500 - INFO - assuming fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz is an FCIDUMP file.
+2024-12-06 13:31:30,512 - INFO - number of entries in Hamiltonian_features.csv:  185
+2024-12-06 13:31:30,512 - INFO - instance_data_object_uuid 44060124-8f2d-4a91-80a9-5a29f0f4f716 is already in the feature database.  Skipping it!
+2024-12-06 13:31:30,512 - INFO - parsing ../problem_instances/problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json
+2024-12-06 13:31:30,512 - INFO - problem_instance UUID: 1d0b8322-24b3-407a-8246-07444bb020be
+2024-12-06 13:31:30,512 - INFO - problem_instance short name: s_o2_0
+2024-12-06 13:31:30,512 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 13:31:30,513 - INFO - task UUID: c7cd47fa-1bbd-4859-a0c8-3fd5c287c6db...
+2024-12-06 13:31:30,514 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 13:31:30,514 - INFO - attempting to process the Hamiltonian...
+2024-12-06 13:31:30,514 - INFO - number of supporting files: 2
+2024-12-06 13:31:30,514 - INFO - supporting data file UUID: 42f8e26e-4707-41e4-8b0a-c099a8a4145c.
+2024-12-06 13:31:30,514 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.s_o2_cc-pVDZ.42f8e26e-4707-41e4-8b0a-c099a8a4145c.gz.
+2024-12-06 13:31:30,514 - INFO - assuming fcidump.s_o2_cc-pVDZ.42f8e26e-4707-41e4-8b0a-c099a8a4145c.gz is an FCIDUMP file.
+2024-12-06 13:31:30,526 - INFO - number of entries in Hamiltonian_features.csv:  185
+2024-12-06 13:31:30,526 - INFO - instance_data_object_uuid 42f8e26e-4707-41e4-8b0a-c099a8a4145c is already in the feature database.  Skipping it!
+2024-12-06 13:31:30,526 - INFO - supporting data file UUID: 8fff4715-cce7-4f70-8fda-582dc3ce714f.
+2024-12-06 13:31:30,526 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/s_o2_cc-pVDZ.8fff4715-cce7-4f70-8fda-582dc3ce714f.chk.
+2024-12-06 13:31:30,526 - INFO - assuming s_o2_cc-pVDZ.8fff4715-cce7-4f70-8fda-582dc3ce714f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 13:31:30,526 - INFO - task UUID: 84243fc5-4284-4393-bb1d-b73bf600eb26...
+2024-12-06 13:31:30,527 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 13:31:30,528 - INFO - number of orbitals:  94
+2024-12-06 13:31:30,528 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 13:31:30,528 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 13:31:30,528 - INFO - moving on ...
+2024-12-06 13:31:30,528 - INFO - parsing ../problem_instances/problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json
+2024-12-06 13:31:30,528 - INFO - problem_instance UUID: 1c3155e0-3679-4eff-bed0-57a1082672c3
+2024-12-06 13:31:30,528 - INFO - problem_instance short name: c_o_0
+2024-12-06 13:31:30,528 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 13:31:30,528 - INFO - task UUID: 02588640-a5ae-48e6-b28b-f6759886ab70...
+2024-12-06 13:31:30,529 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 13:31:30,529 - INFO - attempting to process the Hamiltonian...
+2024-12-06 13:31:30,529 - INFO - number of supporting files: 2
+2024-12-06 13:31:30,529 - INFO - supporting data file UUID: 5de3dbbd-1d79-45c9-ac75-4140ae123baa.
+2024-12-06 13:31:30,529 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz.
+2024-12-06 13:31:30,529 - INFO - assuming fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz is an FCIDUMP file.
+2024-12-06 13:31:30,541 - INFO - number of entries in Hamiltonian_features.csv:  185
+2024-12-06 13:31:30,542 - INFO - instance_data_object_uuid 5de3dbbd-1d79-45c9-ac75-4140ae123baa is already in the feature database.  Skipping it!
+2024-12-06 13:31:30,542 - INFO - supporting data file UUID: b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.
+2024-12-06 13:31:30,542 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk.
+2024-12-06 13:31:30,542 - INFO - assuming c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 13:31:30,542 - INFO - task UUID: 7ea61c79-c0e5-453b-8fd0-b176cb8821a7...
+2024-12-06 13:31:30,543 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 13:31:30,543 - INFO - number of orbitals:  110
+2024-12-06 13:31:30,543 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 13:31:30,543 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 13:31:30,543 - INFO - moving on ...
+2024-12-06 13:31:30,544 - INFO - task UUID: a92f6594-5ccc-4385-9cb5-8c21b4407dcf...
+2024-12-06 13:31:30,545 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 13:31:30,545 - INFO - attempting to process the Hamiltonian...
+2024-12-06 13:31:30,545 - INFO - number of supporting files: 2
+2024-12-06 13:31:30,545 - INFO - supporting data file UUID: 2b749f51-9ea9-41c4-9f67-e9c8334478c4.
+2024-12-06 13:31:30,545 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVTZ.2b749f51-9ea9-41c4-9f67-e9c8334478c4.gz.
+2024-12-06 13:31:30,545 - INFO - assuming fcidump.c_o_cc-pVTZ.2b749f51-9ea9-41c4-9f67-e9c8334478c4.gz is an FCIDUMP file.
+2024-12-06 13:31:30,556 - INFO - number of entries in Hamiltonian_features.csv:  185
+2024-12-06 13:31:30,557 - INFO - instance_data_object_uuid 2b749f51-9ea9-41c4-9f67-e9c8334478c4 is already in the feature database.  Skipping it!
+2024-12-06 13:31:30,557 - INFO - supporting data file UUID: 362780fa-e430-4477-abe0-cef3e01f4bc8.
+2024-12-06 13:31:30,557 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVTZ.362780fa-e430-4477-abe0-cef3e01f4bc8.chk.
+2024-12-06 13:31:30,557 - INFO - assuming c_o_cc-pVTZ.362780fa-e430-4477-abe0-cef3e01f4bc8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 13:31:30,557 - INFO - parsing ../problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json
+2024-12-06 13:31:30,557 - INFO - problem_instance UUID: b8fe08a4-82fe-4636-9812-b1e0666f95b5
+2024-12-06 13:31:30,557 - INFO - problem_instance short name: Cr_0
+2024-12-06 13:31:30,557 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 13:31:30,557 - INFO - task UUID: 5d85532e-9116-48a1-9810-7925c9ed9c57...
+2024-12-06 13:31:30,558 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 13:31:30,559 - INFO - attempting to process the Hamiltonian...
+2024-12-06 13:31:30,559 - INFO - number of supporting files: 2
+2024-12-06 13:31:30,559 - INFO - supporting data file UUID: be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.
+2024-12-06 13:31:30,559 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr0_vdz.be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.gz.
+2024-12-06 13:31:30,559 - INFO - assuming fcidump.Cr0_vdz.be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.gz is an FCIDUMP file.
+2024-12-06 13:31:30,570 - INFO - number of entries in Hamiltonian_features.csv:  185
+2024-12-06 13:31:30,571 - INFO - instance_data_object_uuid be2e7f6c-ccba-45ce-a42b-bd1d828b2d18 is already in the feature database.  Skipping it!
+2024-12-06 13:31:30,571 - INFO - supporting data file UUID: 40f36526-3534-4688-8bd5-9cb9e1a8a6c8.
+2024-12-06 13:31:30,571 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cr0_vdz.40f36526-3534-4688-8bd5-9cb9e1a8a6c8.chk.
+2024-12-06 13:31:30,571 - INFO - assuming Cr0_vdz.40f36526-3534-4688-8bd5-9cb9e1a8a6c8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 13:31:30,571 - INFO - task UUID: 35b59fd4-e046-4d69-ba52-4b94a7777ac3...
+2024-12-06 13:31:30,572 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 13:31:30,572 - INFO - number of orbitals:  88
+2024-12-06 13:31:30,573 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 13:31:30,573 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 13:31:30,573 - INFO - moving on ...
+2024-12-06 13:31:30,573 - INFO - parsing ../problem_instances/problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
+2024-12-06 13:31:30,573 - INFO - problem_instance UUID: cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8
+2024-12-06 13:31:30,573 - INFO - problem_instance short name: mn_mono
+2024-12-06 13:31:30,573 - INFO - contains 8 associated tasks (Hamiltonians).
+2024-12-06 13:31:30,573 - INFO - task UUID: de3ea361-c2d3-4ab6-add4-ccd43cea6aa8...
+2024-12-06 13:31:30,573 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 13:31:30,573 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 13:31:30,573 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 13:31:30,574 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 13:31:30,575 - INFO - attempting to process the Hamiltonian...
+2024-12-06 13:31:30,575 - INFO - number of supporting files: 1
+2024-12-06 13:31:30,575 - INFO - supporting data file UUID: 68af0b80-3d27-4aba-84f9-bcdd30a9255b.
+2024-12-06 13:31:30,575 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz.
+2024-12-06 13:31:30,575 - INFO - assuming fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz is an FCIDUMP file.
+2024-12-06 13:31:30,587 - INFO - number of entries in Hamiltonian_features.csv:  185
+2024-12-06 13:31:30,587 - INFO - instance_data_object_uuid 68af0b80-3d27-4aba-84f9-bcdd30a9255b is already in the feature database.  Skipping it!
+2024-12-06 13:31:30,587 - INFO - task UUID: 6c39d3a7-c71a-4049-a8c7-3a3a4b61d8da...
+2024-12-06 13:31:30,587 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 13:31:30,587 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 13:31:30,587 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 13:31:30,588 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 13:31:30,589 - INFO - attempting to process the Hamiltonian...
+2024-12-06 13:31:30,589 - INFO - number of supporting files: 1
+2024-12-06 13:31:30,589 - INFO - supporting data file UUID: 28a7820f-63fe-4920-aeec-a7ffe7e55d83.
+2024-12-06 13:31:30,589 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz.
+2024-12-06 13:31:30,589 - INFO - assuming fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz is an FCIDUMP file.
+2024-12-06 13:31:30,601 - INFO - number of entries in Hamiltonian_features.csv:  185
+2024-12-06 13:31:30,601 - INFO - instance_data_object_uuid 28a7820f-63fe-4920-aeec-a7ffe7e55d83 is already in the feature database.  Skipping it!
+2024-12-06 13:31:30,601 - INFO - task UUID: 1ade03f3-06b1-4e95-b271-fea5a6343829...
+2024-12-06 13:31:30,601 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 13:31:30,601 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 13:31:30,602 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 13:31:30,603 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 13:31:30,604 - INFO - attempting to process the Hamiltonian...
+2024-12-06 13:31:30,604 - INFO - number of supporting files: 1
+2024-12-06 13:31:30,604 - INFO - supporting data file UUID: f738fcd6-7ddc-4d70-8ff9-4019e3718b04.
+2024-12-06 13:31:30,604 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz.
+2024-12-06 13:31:30,604 - INFO - assuming fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz is an FCIDUMP file.
+2024-12-06 13:31:30,615 - INFO - number of entries in Hamiltonian_features.csv:  185
+2024-12-06 13:31:30,616 - INFO - instance_data_object_uuid f738fcd6-7ddc-4d70-8ff9-4019e3718b04 is already in the feature database.  Skipping it!
+2024-12-06 13:31:30,616 - INFO - task UUID: ff0da1e2-2c76-4589-aefa-c13bb1a1ef8f...
+2024-12-06 13:31:30,616 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 13:31:30,616 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 13:31:30,616 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 13:31:30,617 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 13:31:30,618 - INFO - attempting to process the Hamiltonian...
+2024-12-06 13:31:30,618 - INFO - number of supporting files: 1
+2024-12-06 13:31:30,618 - INFO - supporting data file UUID: 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.
+2024-12-06 13:31:30,618 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz.
+2024-12-06 13:31:30,618 - INFO - assuming fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz is an FCIDUMP file.
+2024-12-06 13:31:30,629 - INFO - number of entries in Hamiltonian_features.csv:  185
+2024-12-06 13:31:30,629 - INFO - instance_data_object_uuid 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b is already in the feature database.  Skipping it!
+2024-12-06 13:31:30,630 - INFO - task UUID: a9c90f98-6557-44d2-9ca0-0c9122f4080c...
+2024-12-06 13:31:30,630 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 13:31:30,630 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 13:31:30,630 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 13:31:30,631 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 13:31:30,632 - INFO - attempting to process the Hamiltonian...
+2024-12-06 13:31:30,632 - INFO - number of supporting files: 1
+2024-12-06 13:31:30,632 - INFO - supporting data file UUID: 027490ba-34f9-4340-89ab-27fd110d2821.
+2024-12-06 13:31:30,632 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz.
+2024-12-06 13:31:30,632 - INFO - assuming fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz is an FCIDUMP file.
+2024-12-06 13:31:30,643 - INFO - number of entries in Hamiltonian_features.csv:  185
+2024-12-06 13:31:30,643 - INFO - instance_data_object_uuid 027490ba-34f9-4340-89ab-27fd110d2821 is already in the feature database.  Skipping it!
+2024-12-06 13:31:30,644 - INFO - task UUID: a16168e2-98cd-430d-a180-84f64b4d5e75...
+2024-12-06 13:31:30,644 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 13:31:30,644 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 13:31:30,644 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 13:31:30,645 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 13:31:30,646 - INFO - attempting to process the Hamiltonian...
+2024-12-06 13:31:30,646 - INFO - number of supporting files: 1
+2024-12-06 13:31:30,646 - INFO - supporting data file UUID: bae2da57-6a69-483e-95bc-b77f72ebfba8.
+2024-12-06 13:31:30,646 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz.
+2024-12-06 13:31:30,646 - INFO - assuming fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz is an FCIDUMP file.
+2024-12-06 13:31:30,657 - INFO - number of entries in Hamiltonian_features.csv:  185
+2024-12-06 13:31:30,658 - INFO - instance_data_object_uuid bae2da57-6a69-483e-95bc-b77f72ebfba8 is already in the feature database.  Skipping it!
+2024-12-06 13:31:30,658 - INFO - task UUID: 590c2f0b-964b-4d09-96ad-101a9be59cab...
+2024-12-06 13:31:30,658 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 13:31:30,658 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 13:31:30,658 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 13:31:30,659 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 13:31:30,660 - INFO - attempting to process the Hamiltonian...
+2024-12-06 13:31:30,660 - INFO - number of supporting files: 1
+2024-12-06 13:31:30,660 - INFO - supporting data file UUID: 72343006-774e-4192-b481-fa840ed25573.
+2024-12-06 13:31:30,660 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz.
+2024-12-06 13:31:30,660 - INFO - assuming fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz is an FCIDUMP file.
+2024-12-06 13:31:30,671 - INFO - number of entries in Hamiltonian_features.csv:  185
+2024-12-06 13:31:30,672 - INFO - instance_data_object_uuid 72343006-774e-4192-b481-fa840ed25573 is already in the feature database.  Skipping it!
+2024-12-06 13:31:30,672 - INFO - task UUID: 6e617348-d0b3-4b6d-9923-ea54ba5cf751...
+2024-12-06 13:31:30,672 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 13:31:30,672 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 13:31:30,672 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 13:31:30,673 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 13:31:30,674 - INFO - attempting to process the Hamiltonian...
+2024-12-06 13:31:30,674 - INFO - number of supporting files: 1
+2024-12-06 13:31:30,674 - INFO - supporting data file UUID: ea55abec-8253-445d-85fa-914948b5e5a5.
+2024-12-06 13:31:30,674 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz.
+2024-12-06 13:31:30,674 - INFO - assuming fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz is an FCIDUMP file.
+2024-12-06 13:31:30,686 - INFO - number of entries in Hamiltonian_features.csv:  185
+2024-12-06 13:31:30,686 - INFO - instance_data_object_uuid ea55abec-8253-445d-85fa-914948b5e5a5 is already in the feature database.  Skipping it!
+2024-12-06 13:31:30,686 - INFO - parsing ../problem_instances/problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json
+2024-12-06 13:31:30,686 - INFO - problem_instance UUID: 55d0ed82-0560-4448-8459-c2ba00654d9d
+2024-12-06 13:31:30,686 - INFO - problem_instance short name: FeO_0
+2024-12-06 13:31:30,686 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 13:31:30,686 - INFO - task UUID: b8344eb5-f574-4198-b917-8312240ba288...
+2024-12-06 13:31:30,688 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 13:31:30,688 - INFO - attempting to process the Hamiltonian...
+2024-12-06 13:31:30,688 - INFO - number of supporting files: 2
+2024-12-06 13:31:30,688 - INFO - supporting data file UUID: 3f1777dc-c493-4aa7-b3d1-6271d9bed459.
+2024-12-06 13:31:30,688 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.FeO_vdz.3f1777dc-c493-4aa7-b3d1-6271d9bed459.gz.
+2024-12-06 13:31:30,688 - INFO - assuming fcidump.FeO_vdz.3f1777dc-c493-4aa7-b3d1-6271d9bed459.gz is an FCIDUMP file.
+2024-12-06 13:31:30,699 - INFO - number of entries in Hamiltonian_features.csv:  185
+2024-12-06 13:31:30,700 - INFO - instance_data_object_uuid 3f1777dc-c493-4aa7-b3d1-6271d9bed459 is already in the feature database.  Skipping it!
+2024-12-06 13:31:30,700 - INFO - supporting data file UUID: 8bb3298d-0a60-4249-bfc5-94f399fbd522.
+2024-12-06 13:31:30,700 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/FeO_vdz.8bb3298d-0a60-4249-bfc5-94f399fbd522.chk.
+2024-12-06 13:31:30,700 - INFO - assuming FeO_vdz.8bb3298d-0a60-4249-bfc5-94f399fbd522.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 13:31:30,700 - INFO - parsing ../problem_instances/problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
+2024-12-06 13:31:30,700 - INFO - problem_instance UUID: 90d4e4fc-1216-4846-b45f-198c0530e29b
+2024-12-06 13:31:30,700 - INFO - problem_instance short name: mo2_n2
+2024-12-06 13:31:30,700 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 13:31:30,700 - INFO - task UUID: e3a07092-d1e5-4867-a4d7-d0258f9df6db...
+2024-12-06 13:31:30,700 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 13:31:30,701 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 13:31:30,701 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 13:31:30,702 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 13:31:30,702 - INFO - attempting to process the Hamiltonian...
+2024-12-06 13:31:30,703 - INFO - number of supporting files: 1
+2024-12-06 13:31:30,703 - INFO - supporting data file UUID: 09c3ddd5-0187-46e8-95c3-157c470cb69a.
+2024-12-06 13:31:30,703 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.13_1_lut_ts_noncan_0.2_new.09c3ddd5-0187-46e8-95c3-157c470cb69a.gz.
+2024-12-06 13:31:30,703 - INFO - assuming fcidump.13_1_lut_ts_noncan_0.2_new.09c3ddd5-0187-46e8-95c3-157c470cb69a.gz is an FCIDUMP file.
+2024-12-06 13:31:30,714 - INFO - number of entries in Hamiltonian_features.csv:  185
+2024-12-06 13:31:30,714 - INFO - instance_data_object_uuid 09c3ddd5-0187-46e8-95c3-157c470cb69a is already in the feature database.  Skipping it!
+2024-12-06 13:31:30,714 - INFO - task UUID: 138733f0-08f5-4077-b848-813c8ec53c79...
+2024-12-06 13:31:30,714 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 13:31:30,714 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 13:31:30,715 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 13:31:30,716 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 13:31:30,717 - INFO - attempting to process the Hamiltonian...
+2024-12-06 13:31:30,717 - INFO - number of supporting files: 1
+2024-12-06 13:31:30,717 - INFO - supporting data file UUID: f36a9dbc-c34a-401f-8ea6-dc996d785edf.
+2024-12-06 13:31:30,717 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.14_1_lut_prod_noncan_0.2_new.f36a9dbc-c34a-401f-8ea6-dc996d785edf.gz.
+2024-12-06 13:31:30,717 - INFO - assuming fcidump.14_1_lut_prod_noncan_0.2_new.f36a9dbc-c34a-401f-8ea6-dc996d785edf.gz is an FCIDUMP file.
+2024-12-06 13:31:30,728 - INFO - number of entries in Hamiltonian_features.csv:  185
+2024-12-06 13:31:30,729 - INFO - instance_data_object_uuid f36a9dbc-c34a-401f-8ea6-dc996d785edf is already in the feature database.  Skipping it!
+2024-12-06 13:31:30,729 - INFO - task UUID: 79b74ad4-afa8-458f-87a3-a5ec339056c6...
+2024-12-06 13:31:30,729 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 13:31:30,729 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 13:31:30,729 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 13:31:30,730 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 13:31:30,731 - INFO - attempting to process the Hamiltonian...
+2024-12-06 13:31:30,731 - INFO - number of supporting files: 1
+2024-12-06 13:31:30,731 - INFO - supporting data file UUID: 9cba211b-820c-4ad4-a050-336e8049e1c7.
+2024-12-06 13:31:30,731 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.15_1_lut_react_noncan_0.2_new.9cba211b-820c-4ad4-a050-336e8049e1c7.gz.
+2024-12-06 13:31:30,731 - INFO - assuming fcidump.15_1_lut_react_noncan_0.2_new.9cba211b-820c-4ad4-a050-336e8049e1c7.gz is an FCIDUMP file.
+2024-12-06 13:31:30,743 - INFO - number of entries in Hamiltonian_features.csv:  185
+2024-12-06 13:31:30,743 - INFO - instance_data_object_uuid 9cba211b-820c-4ad4-a050-336e8049e1c7 is already in the feature database.  Skipping it!
+2024-12-06 13:31:30,743 - INFO - parsing ../problem_instances/problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json
+2024-12-06 13:31:30,743 - INFO - problem_instance UUID: 11c8be98-d9c9-40ea-8d88-ea8c555028f6
+2024-12-06 13:31:30,743 - INFO - problem_instance short name: Mn_1
+2024-12-06 13:31:30,743 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 13:31:30,743 - INFO - task UUID: 9d82f7d4-165d-4499-8add-361a770d1d44...
+2024-12-06 13:31:30,745 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 13:31:30,745 - INFO - attempting to process the Hamiltonian...
+2024-12-06 13:31:30,745 - INFO - number of supporting files: 2
+2024-12-06 13:31:30,745 - INFO - supporting data file UUID: 51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.
+2024-12-06 13:31:30,745 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn1_vdz.51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.gz.
+2024-12-06 13:31:30,745 - INFO - assuming fcidump.Mn1_vdz.51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.gz is an FCIDUMP file.
+2024-12-06 13:31:30,756 - INFO - number of entries in Hamiltonian_features.csv:  185
+2024-12-06 13:31:30,757 - INFO - instance_data_object_uuid 51fac1c9-e29a-4033-b3d3-9cc37f64b4d4 is already in the feature database.  Skipping it!
+2024-12-06 13:31:30,757 - INFO - supporting data file UUID: d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.
+2024-12-06 13:31:30,757 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Mn1_vdz.d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.chk.
+2024-12-06 13:31:30,757 - INFO - assuming Mn1_vdz.d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 13:31:30,757 - INFO - task UUID: 29eecba9-3d4d-4672-8b19-475f53b2f1be...
+2024-12-06 13:31:30,758 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 13:31:30,759 - INFO - number of orbitals:  88
+2024-12-06 13:31:30,759 - INFO - too many orbitals!  we are only considering max_num_orbitals 85.
+2024-12-06 13:31:30,759 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 13:31:30,759 - INFO - moving on ...
+2024-12-06 13:31:30,759 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
+2024-12-06 13:31:30,759 - INFO - problem_instance UUID: 7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13
+2024-12-06 13:31:30,759 - INFO - problem_instance short name: planted_solution_0005
+2024-12-06 13:31:30,759 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 13:31:30,759 - INFO - task UUID: a41a284c-7baa-438e-9323-532091c7a78f...
+2024-12-06 13:31:30,760 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 13:31:30,760 - INFO - attempting to process the Hamiltonian...
+2024-12-06 13:31:30,760 - INFO - number of supporting files: 1
+2024-12-06 13:31:30,760 - INFO - supporting data file UUID: 0ddeaaab-a6ef-436b-8189-290afa6408ea.
+2024-12-06 13:31:30,760 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz.
+2024-12-06 13:31:30,761 - INFO - assuming fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz is an FCIDUMP file.
+2024-12-06 13:31:30,772 - INFO - number of entries in Hamiltonian_features.csv:  185
+2024-12-06 13:31:30,772 - INFO - instance_data_object_uuid 0ddeaaab-a6ef-436b-8189-290afa6408ea is already in the feature database.  Skipping it!
+2024-12-06 13:31:30,772 - INFO - parsing ../problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-06 13:31:30,773 - INFO - problem_instance UUID: c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7
+2024-12-06 13:31:30,773 - INFO - problem_instance short name: Sc_1
+2024-12-06 13:31:30,773 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 13:31:30,773 - INFO - task UUID: ca6f7678-0952-4fe4-83fe-c4455a682132...
+2024-12-06 13:31:30,774 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 13:31:30,774 - INFO - attempting to process the Hamiltonian...
+2024-12-06 13:31:30,774 - INFO - number of supporting files: 2
+2024-12-06 13:31:30,774 - INFO - supporting data file UUID: 75228927-fac3-4caf-9e09-1fdfe51098a3.
+2024-12-06 13:31:30,774 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc1_vdz.75228927-fac3-4caf-9e09-1fdfe51098a3.gz.
+2024-12-06 13:31:30,774 - INFO - assuming fcidump.Sc1_vdz.75228927-fac3-4caf-9e09-1fdfe51098a3.gz is an FCIDUMP file.
+2024-12-06 13:31:30,786 - INFO - number of entries in Hamiltonian_features.csv:  185
+2024-12-06 13:31:30,786 - INFO - instance_data_object_uuid 75228927-fac3-4caf-9e09-1fdfe51098a3 is already in the feature database.  Skipping it!
+2024-12-06 13:31:30,786 - INFO - supporting data file UUID: 5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.
+2024-12-06 13:31:30,786 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Sc1_vdz.5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.chk.
+2024-12-06 13:31:30,787 - INFO - assuming Sc1_vdz.5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 13:31:30,787 - INFO - task UUID: 10119019-eea2-45c9-a748-e206780c4235...
+2024-12-06 13:31:30,788 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 13:31:30,788 - INFO - number of orbitals:  135
+2024-12-06 13:31:30,788 - INFO - too many orbitals!  we are only considering max_num_orbitals 90.
+2024-12-06 13:31:30,788 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 13:31:30,788 - INFO - moving on ...
+2024-12-06 13:31:30,788 - INFO - task UUID: 78d5e5ba-0b2c-4cfe-92c5-f1c749150015...
+2024-12-06 13:31:30,790 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 13:31:30,790 - INFO - attempting to process the Hamiltonian...
+2024-12-06 13:31:30,790 - INFO - number of supporting files: 2
+2024-12-06 13:31:30,790 - INFO - supporting data file UUID: adfdddd9-6ebe-4661-8bd8-c8810f117a6a.
+2024-12-06 13:31:30,790 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc1_vtz.adfdddd9-6ebe-4661-8bd8-c8810f117a6a.gz.
+2024-12-06 13:31:30,790 - INFO - assuming fcidump.Sc1_vtz.adfdddd9-6ebe-4661-8bd8-c8810f117a6a.gz is an FCIDUMP file.
+2024-12-06 13:31:30,804 - INFO - number of entries in Hamiltonian_features.csv:  185
+2024-12-06 13:31:30,804 - INFO - did NOT find instance_data_object_uuid adfdddd9-6ebe-4661-8bd8-c8810f117a6a in database.
+2024-12-06 13:31:30,804 - INFO - Processing instance_data_object_uuid adfdddd9-6ebe-4661-8bd8-c8810f117a6a ...
+2024-12-06 13:31:30,804 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc1_vtz.adfdddd9-6ebe-4661-8bd8-c8810f117a6a.gz...
+2024-12-06 13:31:30,816 - INFO - Connected (version 2.0, client 0)
+2024-12-06 13:31:31,380 - INFO - Authentication (publickey) successful!
+2024-12-06 13:31:31,400 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-06 13:31:37,648 - INFO - [chan 0] sftp session closed.
+2024-12-06 13:31:37,648 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-06 13:31:37,649 - INFO - decompressing file fcidump.Sc1_vtz.adfdddd9-6ebe-4661-8bd8-c8810f117a6a.gz...
+2024-12-06 13:31:38,677 - INFO - this script has been running for 51.42 hours.
+2024-12-06 13:31:38,677 - INFO - ===============================================
+2024-12-06 13:31:38,677 - INFO - calculating Hamiltonian features...
+2024-12-06 13:31:38,677 - INFO - reading data from fcidump.Sc1_vtz.adfdddd9-6ebe-4661-8bd8-c8810f117a6a
+2024-12-06 13:31:47,261 - INFO - finished reading FCIDUMP data.
+2024-12-06 13:31:47,262 - INFO - data['NORB']: 88
+2024-12-06 13:31:47,262 - INFO - len(data['H1']): 88
+2024-12-06 13:31:47,262 - INFO - ao2mo.restore...
+2024-12-06 13:31:47,359 - INFO - done.
+2024-12-06 13:31:47,359 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-06 13:31:47,359 - INFO - done.
+2024-12-06 13:31:47,359 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-06 14:27:57,673 - INFO - done.
+2024-12-06 14:27:57,674 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-06 14:31:18,732 - INFO - done.
+2024-12-06 14:31:18,732 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-06 14:31:43,504 - INFO - done.
+2024-12-06 14:31:43,504 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-06 14:32:01,849 - INFO - done.
+2024-12-06 14:32:01,849 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-06 14:32:01,850 - INFO - done.
+2024-12-06 14:32:01,850 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-06 14:32:01,850 - INFO - done.
+2024-12-06 14:32:04,005 - INFO - Hamiltonian features calculation run time (seconds): 3625.327332
+2024-12-06 14:32:04,005 - INFO - wrote df_eigs to file: df_eigs.adfdddd9-6ebe-4661-8bd8-c8810f117a6a.bin
+2024-12-06 14:32:04,005 - INFO - deleting file fcidump.Sc1_vtz.adfdddd9-6ebe-4661-8bd8-c8810f117a6a.
+2024-12-06 14:32:04,028 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-06 14:32:04,036 - INFO - this script has been running for 52.43 hours.
+2024-12-06 14:32:04,036 - INFO - supporting data file UUID: 01a9aae3-1545-469e-8816-eda173836278.
+2024-12-06 14:32:04,036 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Sc1_vtz.01a9aae3-1545-469e-8816-eda173836278.chk.
+2024-12-06 14:32:04,036 - INFO - assuming Sc1_vtz.01a9aae3-1545-469e-8816-eda173836278.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 14:32:04,036 - INFO - parsing ../problem_instances/problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json
+2024-12-06 14:32:04,036 - INFO - problem_instance UUID: 2e61ba35-b6b0-42b5-b3e8-d25bd83145ba
+2024-12-06 14:32:04,036 - INFO - problem_instance short name: p2_0
+2024-12-06 14:32:04,036 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 14:32:04,036 - INFO - task UUID: 084acde0-d1c7-4721-aa45-acb4832e0998...
+2024-12-06 14:32:04,037 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 14:32:04,038 - INFO - attempting to process the Hamiltonian...
+2024-12-06 14:32:04,038 - INFO - number of supporting files: 2
+2024-12-06 14:32:04,038 - INFO - supporting data file UUID: 7702bafa-2620-4d12-8ec6-e8c6246d385a.
+2024-12-06 14:32:04,038 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz.
+2024-12-06 14:32:04,038 - INFO - assuming fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz is an FCIDUMP file.
+2024-12-06 14:32:04,049 - INFO - number of entries in Hamiltonian_features.csv:  186
+2024-12-06 14:32:04,050 - INFO - instance_data_object_uuid 7702bafa-2620-4d12-8ec6-e8c6246d385a is already in the feature database.  Skipping it!
+2024-12-06 14:32:04,050 - INFO - supporting data file UUID: f08ade09-d3e1-469c-8d7f-3a6b8734e06e.
+2024-12-06 14:32:04,050 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk.
+2024-12-06 14:32:04,050 - INFO - assuming p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 14:32:04,050 - INFO - task UUID: e61df0de-0a97-4204-9fb9-3995c30d7999...
+2024-12-06 14:32:04,051 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 14:32:04,051 - INFO - number of orbitals:  118
+2024-12-06 14:32:04,051 - INFO - too many orbitals!  we are only considering max_num_orbitals 90.
+2024-12-06 14:32:04,051 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 14:32:04,051 - INFO - moving on ...
+2024-12-06 14:32:04,051 - INFO - task UUID: 23a06c81-be81-4f88-98ab-9e7030c909ef...
+2024-12-06 14:32:04,052 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 14:32:04,052 - INFO - attempting to process the Hamiltonian...
+2024-12-06 14:32:04,053 - INFO - number of supporting files: 2
+2024-12-06 14:32:04,053 - INFO - supporting data file UUID: 1ffb78a3-162a-43a4-a64c-d1d8fb0bce24.
+2024-12-06 14:32:04,053 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p2_cc-pVTZ.1ffb78a3-162a-43a4-a64c-d1d8fb0bce24.gz.
+2024-12-06 14:32:04,053 - INFO - assuming fcidump.p2_cc-pVTZ.1ffb78a3-162a-43a4-a64c-d1d8fb0bce24.gz is an FCIDUMP file.
+2024-12-06 14:32:04,064 - INFO - number of entries in Hamiltonian_features.csv:  186
+2024-12-06 14:32:04,064 - INFO - instance_data_object_uuid 1ffb78a3-162a-43a4-a64c-d1d8fb0bce24 is already in the feature database.  Skipping it!
+2024-12-06 14:32:04,064 - INFO - supporting data file UUID: e7286181-b703-42a7-ad54-2d3a3e741d61.
+2024-12-06 14:32:04,064 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p2_cc-pVTZ.e7286181-b703-42a7-ad54-2d3a3e741d61.chk.
+2024-12-06 14:32:04,064 - INFO - assuming p2_cc-pVTZ.e7286181-b703-42a7-ad54-2d3a3e741d61.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 14:32:04,064 - INFO - parsing ../problem_instances/problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json
+2024-12-06 14:32:04,065 - INFO - problem_instance UUID: 886ad5bf-d487-48c8-b08c-c9f82b84ed5d
+2024-12-06 14:32:04,065 - INFO - problem_instance short name: CuO_0
+2024-12-06 14:32:04,065 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 14:32:04,065 - INFO - task UUID: 37e1f17b-384d-423d-860b-c75b9dcff951...
+2024-12-06 14:32:04,066 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 14:32:04,066 - INFO - attempting to process the Hamiltonian...
+2024-12-06 14:32:04,066 - INFO - number of supporting files: 2
+2024-12-06 14:32:04,066 - INFO - supporting data file UUID: da86aaff-3ca6-4d32-8da2-e1acfe6c31ab.
+2024-12-06 14:32:04,066 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.CuO_vdz.da86aaff-3ca6-4d32-8da2-e1acfe6c31ab.gz.
+2024-12-06 14:32:04,066 - INFO - assuming fcidump.CuO_vdz.da86aaff-3ca6-4d32-8da2-e1acfe6c31ab.gz is an FCIDUMP file.
+2024-12-06 14:32:04,078 - INFO - number of entries in Hamiltonian_features.csv:  186
+2024-12-06 14:32:04,078 - INFO - instance_data_object_uuid da86aaff-3ca6-4d32-8da2-e1acfe6c31ab is already in the feature database.  Skipping it!
+2024-12-06 14:32:04,078 - INFO - supporting data file UUID: c4e62caf-cab0-444f-88f2-ce58f87079f2.
+2024-12-06 14:32:04,078 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/CuO_vdz.c4e62caf-cab0-444f-88f2-ce58f87079f2.chk.
+2024-12-06 14:32:04,078 - INFO - assuming CuO_vdz.c4e62caf-cab0-444f-88f2-ce58f87079f2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 14:32:04,078 - INFO - parsing ../problem_instances/problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json
+2024-12-06 14:32:04,078 - INFO - problem_instance UUID: 0c1dfb55-f021-409a-80b1-79c8c2908095
+2024-12-06 14:32:04,078 - INFO - problem_instance short name: si2_h6_0
+2024-12-06 14:32:04,078 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 14:32:04,078 - INFO - task UUID: 109f95c5-8561-458c-8f41-72be596b87e6...
+2024-12-06 14:32:04,080 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 14:32:04,080 - INFO - attempting to process the Hamiltonian...
+2024-12-06 14:32:04,080 - INFO - number of supporting files: 2
+2024-12-06 14:32:04,080 - INFO - supporting data file UUID: bdb74fe0-4d88-4e9f-8354-7ff891c21b5b.
+2024-12-06 14:32:04,080 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si2_h6_cc-pVDZ.bdb74fe0-4d88-4e9f-8354-7ff891c21b5b.gz.
+2024-12-06 14:32:04,080 - INFO - assuming fcidump.si2_h6_cc-pVDZ.bdb74fe0-4d88-4e9f-8354-7ff891c21b5b.gz is an FCIDUMP file.
+2024-12-06 14:32:04,091 - INFO - number of entries in Hamiltonian_features.csv:  186
+2024-12-06 14:32:04,092 - INFO - instance_data_object_uuid bdb74fe0-4d88-4e9f-8354-7ff891c21b5b is already in the feature database.  Skipping it!
+2024-12-06 14:32:04,092 - INFO - supporting data file UUID: 6494dcb3-de3a-4bd2-bd92-a121241b95aa.
+2024-12-06 14:32:04,092 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si2_h6_cc-pVDZ.6494dcb3-de3a-4bd2-bd92-a121241b95aa.chk.
+2024-12-06 14:32:04,092 - INFO - assuming si2_h6_cc-pVDZ.6494dcb3-de3a-4bd2-bd92-a121241b95aa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 14:32:04,092 - INFO - parsing ../problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json
+2024-12-06 14:32:04,092 - INFO - problem_instance UUID: 7ca1486c-06a5-47c1-b8ab-eab491ffc68b
+2024-12-06 14:32:04,092 - INFO - problem_instance short name: c_h2_singlet_0
+2024-12-06 14:32:04,092 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 14:32:04,092 - INFO - task UUID: 5f0ac7ac-1dcc-46a6-bfa0-6e76c73a0bdd...
+2024-12-06 14:32:04,093 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 14:32:04,093 - INFO - attempting to process the Hamiltonian...
+2024-12-06 14:32:04,094 - INFO - number of supporting files: 2
+2024-12-06 14:32:04,094 - INFO - supporting data file UUID: 290cfb48-dbdd-4915-bbaf-b0bc69fa070c.
+2024-12-06 14:32:04,094 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz.
+2024-12-06 14:32:04,094 - INFO - assuming fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz is an FCIDUMP file.
+2024-12-06 14:32:04,105 - INFO - number of entries in Hamiltonian_features.csv:  186
+2024-12-06 14:32:04,105 - INFO - instance_data_object_uuid 290cfb48-dbdd-4915-bbaf-b0bc69fa070c is already in the feature database.  Skipping it!
+2024-12-06 14:32:04,105 - INFO - supporting data file UUID: c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.
+2024-12-06 14:32:04,105 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk.
+2024-12-06 14:32:04,105 - INFO - assuming c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 14:32:04,105 - INFO - task UUID: 6a16e45d-545d-4827-9617-3c83fb323a97...
+2024-12-06 14:32:04,106 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 14:32:04,106 - INFO - number of orbitals:  115
+2024-12-06 14:32:04,106 - INFO - too many orbitals!  we are only considering max_num_orbitals 90.
+2024-12-06 14:32:04,106 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 14:32:04,107 - INFO - moving on ...
+2024-12-06 14:32:04,107 - INFO - task UUID: 8fa0ddcf-9b98-4144-8250-522f38c28b02...
+2024-12-06 14:32:04,107 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 14:32:04,108 - INFO - attempting to process the Hamiltonian...
+2024-12-06 14:32:04,108 - INFO - number of supporting files: 2
+2024-12-06 14:32:04,108 - INFO - supporting data file UUID: 59fca8b4-25f4-44f7-b961-34d6a4037051.
+2024-12-06 14:32:04,108 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVTZ.59fca8b4-25f4-44f7-b961-34d6a4037051.gz.
+2024-12-06 14:32:04,108 - INFO - assuming fcidump.c_h2_singlet_cc-pVTZ.59fca8b4-25f4-44f7-b961-34d6a4037051.gz is an FCIDUMP file.
+2024-12-06 14:32:04,119 - INFO - number of entries in Hamiltonian_features.csv:  186
+2024-12-06 14:32:04,119 - INFO - instance_data_object_uuid 59fca8b4-25f4-44f7-b961-34d6a4037051 is already in the feature database.  Skipping it!
+2024-12-06 14:32:04,119 - INFO - supporting data file UUID: 3accd35c-ae52-4f9b-9a98-a9069b1768d3.
+2024-12-06 14:32:04,120 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVTZ.3accd35c-ae52-4f9b-9a98-a9069b1768d3.chk.
+2024-12-06 14:32:04,120 - INFO - assuming c_h2_singlet_cc-pVTZ.3accd35c-ae52-4f9b-9a98-a9069b1768d3.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 14:32:04,120 - INFO - parsing ../problem_instances/problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json
+2024-12-06 14:32:04,120 - INFO - problem_instance UUID: 892e3341-7186-44c6-9a1a-20f270ddc8b8
+2024-12-06 14:32:04,120 - INFO - problem_instance short name: h_f_0
+2024-12-06 14:32:04,120 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 14:32:04,120 - INFO - task UUID: b59bd259-4941-4cec-bca5-e2795c35d8e0...
+2024-12-06 14:32:04,121 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 14:32:04,121 - INFO - attempting to process the Hamiltonian...
+2024-12-06 14:32:04,121 - INFO - number of supporting files: 2
+2024-12-06 14:32:04,121 - INFO - supporting data file UUID: b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.
+2024-12-06 14:32:04,121 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz.
+2024-12-06 14:32:04,121 - INFO - assuming fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz is an FCIDUMP file.
+2024-12-06 14:32:04,133 - INFO - number of entries in Hamiltonian_features.csv:  186
+2024-12-06 14:32:04,133 - INFO - instance_data_object_uuid b93a2eeb-79c3-4f98-8919-f5e0aaedcea7 is already in the feature database.  Skipping it!
+2024-12-06 14:32:04,133 - INFO - supporting data file UUID: 3bb657ac-2131-4ee7-9859-9e4ff876245a.
+2024-12-06 14:32:04,133 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk.
+2024-12-06 14:32:04,133 - INFO - assuming h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 14:32:04,133 - INFO - task UUID: 9e3c577f-a25d-42f5-a809-61dfb63a52de...
+2024-12-06 14:32:04,134 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 14:32:04,135 - INFO - attempting to process the Hamiltonian...
+2024-12-06 14:32:04,135 - INFO - number of supporting files: 2
+2024-12-06 14:32:04,135 - INFO - supporting data file UUID: ff2ff7dd-2eb8-4565-a59e-76a47db07fbc.
+2024-12-06 14:32:04,135 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVQZ.ff2ff7dd-2eb8-4565-a59e-76a47db07fbc.gz.
+2024-12-06 14:32:04,135 - INFO - assuming fcidump.h_f_cc-pVQZ.ff2ff7dd-2eb8-4565-a59e-76a47db07fbc.gz is an FCIDUMP file.
+2024-12-06 14:32:04,146 - INFO - number of entries in Hamiltonian_features.csv:  186
+2024-12-06 14:32:04,146 - INFO - instance_data_object_uuid ff2ff7dd-2eb8-4565-a59e-76a47db07fbc is already in the feature database.  Skipping it!
+2024-12-06 14:32:04,146 - INFO - supporting data file UUID: ddc246a3-9770-4542-8cfd-74afbff4e7a0.
+2024-12-06 14:32:04,146 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVQZ.ddc246a3-9770-4542-8cfd-74afbff4e7a0.chk.
+2024-12-06 14:32:04,146 - INFO - assuming h_f_cc-pVQZ.ddc246a3-9770-4542-8cfd-74afbff4e7a0.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 14:32:04,146 - INFO - task UUID: daa86ad6-bda9-4d47-a50d-4ec34801bd82...
+2024-12-06 14:32:04,147 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 14:32:04,147 - INFO - attempting to process the Hamiltonian...
+2024-12-06 14:32:04,148 - INFO - number of supporting files: 2
+2024-12-06 14:32:04,148 - INFO - supporting data file UUID: 819ffa8e-51ee-4e78-aa07-17686d7a9488.
+2024-12-06 14:32:04,148 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.gz.
+2024-12-06 14:32:04,148 - INFO - assuming fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.gz is an FCIDUMP file.
+2024-12-06 14:32:04,159 - INFO - number of entries in Hamiltonian_features.csv:  186
+2024-12-06 14:32:04,159 - INFO - instance_data_object_uuid 819ffa8e-51ee-4e78-aa07-17686d7a9488 is already in the feature database.  Skipping it!
+2024-12-06 14:32:04,159 - INFO - supporting data file UUID: 7369a736-b751-4ace-a057-7f6a07194ffa.
+2024-12-06 14:32:04,159 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVTZ.7369a736-b751-4ace-a057-7f6a07194ffa.chk.
+2024-12-06 14:32:04,159 - INFO - assuming h_f_cc-pVTZ.7369a736-b751-4ace-a057-7f6a07194ffa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 14:32:04,159 - INFO - parsing ../problem_instances/problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
+2024-12-06 14:32:04,160 - INFO - problem_instance UUID: cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8
+2024-12-06 14:32:04,160 - INFO - problem_instance short name: mn_mono
+2024-12-06 14:32:04,160 - INFO - contains 8 associated tasks (Hamiltonians).
+2024-12-06 14:32:04,160 - INFO - task UUID: de3ea361-c2d3-4ab6-add4-ccd43cea6aa8...
+2024-12-06 14:32:04,160 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 14:32:04,160 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 14:32:04,160 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 14:32:04,161 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 14:32:04,162 - INFO - attempting to process the Hamiltonian...
+2024-12-06 14:32:04,162 - INFO - number of supporting files: 1
+2024-12-06 14:32:04,162 - INFO - supporting data file UUID: 68af0b80-3d27-4aba-84f9-bcdd30a9255b.
+2024-12-06 14:32:04,162 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz.
+2024-12-06 14:32:04,162 - INFO - assuming fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz is an FCIDUMP file.
+2024-12-06 14:32:04,173 - INFO - number of entries in Hamiltonian_features.csv:  186
+2024-12-06 14:32:04,173 - INFO - instance_data_object_uuid 68af0b80-3d27-4aba-84f9-bcdd30a9255b is already in the feature database.  Skipping it!
+2024-12-06 14:32:04,174 - INFO - task UUID: 6c39d3a7-c71a-4049-a8c7-3a3a4b61d8da...
+2024-12-06 14:32:04,174 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 14:32:04,174 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 14:32:04,174 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 14:32:04,175 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 14:32:04,176 - INFO - attempting to process the Hamiltonian...
+2024-12-06 14:32:04,176 - INFO - number of supporting files: 1
+2024-12-06 14:32:04,176 - INFO - supporting data file UUID: 28a7820f-63fe-4920-aeec-a7ffe7e55d83.
+2024-12-06 14:32:04,176 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz.
+2024-12-06 14:32:04,176 - INFO - assuming fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz is an FCIDUMP file.
+2024-12-06 14:32:04,187 - INFO - number of entries in Hamiltonian_features.csv:  186
+2024-12-06 14:32:04,187 - INFO - instance_data_object_uuid 28a7820f-63fe-4920-aeec-a7ffe7e55d83 is already in the feature database.  Skipping it!
+2024-12-06 14:32:04,188 - INFO - task UUID: 1ade03f3-06b1-4e95-b271-fea5a6343829...
+2024-12-06 14:32:04,188 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 14:32:04,188 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 14:32:04,188 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 14:32:04,189 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 14:32:04,190 - INFO - attempting to process the Hamiltonian...
+2024-12-06 14:32:04,190 - INFO - number of supporting files: 1
+2024-12-06 14:32:04,190 - INFO - supporting data file UUID: f738fcd6-7ddc-4d70-8ff9-4019e3718b04.
+2024-12-06 14:32:04,190 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz.
+2024-12-06 14:32:04,190 - INFO - assuming fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz is an FCIDUMP file.
+2024-12-06 14:32:04,202 - INFO - number of entries in Hamiltonian_features.csv:  186
+2024-12-06 14:32:04,202 - INFO - instance_data_object_uuid f738fcd6-7ddc-4d70-8ff9-4019e3718b04 is already in the feature database.  Skipping it!
+2024-12-06 14:32:04,202 - INFO - task UUID: ff0da1e2-2c76-4589-aefa-c13bb1a1ef8f...
+2024-12-06 14:32:04,202 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 14:32:04,202 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 14:32:04,202 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 14:32:04,203 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 14:32:04,204 - INFO - attempting to process the Hamiltonian...
+2024-12-06 14:32:04,204 - INFO - number of supporting files: 1
+2024-12-06 14:32:04,204 - INFO - supporting data file UUID: 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.
+2024-12-06 14:32:04,204 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz.
+2024-12-06 14:32:04,204 - INFO - assuming fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz is an FCIDUMP file.
+2024-12-06 14:32:04,215 - INFO - number of entries in Hamiltonian_features.csv:  186
+2024-12-06 14:32:04,216 - INFO - instance_data_object_uuid 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b is already in the feature database.  Skipping it!
+2024-12-06 14:32:04,216 - INFO - task UUID: a9c90f98-6557-44d2-9ca0-0c9122f4080c...
+2024-12-06 14:32:04,216 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 14:32:04,216 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 14:32:04,216 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 14:32:04,217 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 14:32:04,218 - INFO - attempting to process the Hamiltonian...
+2024-12-06 14:32:04,218 - INFO - number of supporting files: 1
+2024-12-06 14:32:04,218 - INFO - supporting data file UUID: 027490ba-34f9-4340-89ab-27fd110d2821.
+2024-12-06 14:32:04,218 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz.
+2024-12-06 14:32:04,218 - INFO - assuming fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz is an FCIDUMP file.
+2024-12-06 14:32:04,229 - INFO - number of entries in Hamiltonian_features.csv:  186
+2024-12-06 14:32:04,229 - INFO - instance_data_object_uuid 027490ba-34f9-4340-89ab-27fd110d2821 is already in the feature database.  Skipping it!
+2024-12-06 14:32:04,230 - INFO - task UUID: a16168e2-98cd-430d-a180-84f64b4d5e75...
+2024-12-06 14:32:04,230 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 14:32:04,230 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 14:32:04,230 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 14:32:04,231 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 14:32:04,231 - INFO - attempting to process the Hamiltonian...
+2024-12-06 14:32:04,231 - INFO - number of supporting files: 1
+2024-12-06 14:32:04,232 - INFO - supporting data file UUID: bae2da57-6a69-483e-95bc-b77f72ebfba8.
+2024-12-06 14:32:04,232 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz.
+2024-12-06 14:32:04,232 - INFO - assuming fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz is an FCIDUMP file.
+2024-12-06 14:32:04,243 - INFO - number of entries in Hamiltonian_features.csv:  186
+2024-12-06 14:32:04,243 - INFO - instance_data_object_uuid bae2da57-6a69-483e-95bc-b77f72ebfba8 is already in the feature database.  Skipping it!
+2024-12-06 14:32:04,243 - INFO - task UUID: 590c2f0b-964b-4d09-96ad-101a9be59cab...
+2024-12-06 14:32:04,243 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 14:32:04,243 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 14:32:04,243 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 14:32:04,245 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 14:32:04,245 - INFO - attempting to process the Hamiltonian...
+2024-12-06 14:32:04,245 - INFO - number of supporting files: 1
+2024-12-06 14:32:04,245 - INFO - supporting data file UUID: 72343006-774e-4192-b481-fa840ed25573.
+2024-12-06 14:32:04,245 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz.
+2024-12-06 14:32:04,245 - INFO - assuming fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz is an FCIDUMP file.
+2024-12-06 14:32:04,257 - INFO - number of entries in Hamiltonian_features.csv:  186
+2024-12-06 14:32:04,257 - INFO - instance_data_object_uuid 72343006-774e-4192-b481-fa840ed25573 is already in the feature database.  Skipping it!
+2024-12-06 14:32:04,257 - INFO - task UUID: 6e617348-d0b3-4b6d-9923-ea54ba5cf751...
+2024-12-06 14:32:04,258 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-06 14:32:04,258 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-06 14:32:04,258 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-06 14:32:04,259 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 14:32:04,260 - INFO - attempting to process the Hamiltonian...
+2024-12-06 14:32:04,260 - INFO - number of supporting files: 1
+2024-12-06 14:32:04,260 - INFO - supporting data file UUID: ea55abec-8253-445d-85fa-914948b5e5a5.
+2024-12-06 14:32:04,260 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz.
+2024-12-06 14:32:04,260 - INFO - assuming fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz is an FCIDUMP file.
+2024-12-06 14:32:04,271 - INFO - number of entries in Hamiltonian_features.csv:  186
+2024-12-06 14:32:04,272 - INFO - instance_data_object_uuid ea55abec-8253-445d-85fa-914948b5e5a5 is already in the feature database.  Skipping it!
+2024-12-06 14:32:04,272 - INFO - parsing ../problem_instances/problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json
+2024-12-06 14:32:04,272 - INFO - problem_instance UUID: 25fd617b-8e7f-4422-9e97-cc3f6b0d3876
+2024-12-06 14:32:04,272 - INFO - problem_instance short name: h2_c_o_0
+2024-12-06 14:32:04,272 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 14:32:04,272 - INFO - task UUID: d58cb72b-e144-4164-aec0-309aaef6394c...
+2024-12-06 14:32:04,273 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 14:32:04,273 - INFO - attempting to process the Hamiltonian...
+2024-12-06 14:32:04,273 - INFO - number of supporting files: 2
+2024-12-06 14:32:04,273 - INFO - supporting data file UUID: d3d8851e-f3df-490c-975a-467933bd9fa1.
+2024-12-06 14:32:04,273 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz.
+2024-12-06 14:32:04,273 - INFO - assuming fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz is an FCIDUMP file.
+2024-12-06 14:32:04,285 - INFO - number of entries in Hamiltonian_features.csv:  186
+2024-12-06 14:32:04,285 - INFO - instance_data_object_uuid d3d8851e-f3df-490c-975a-467933bd9fa1 is already in the feature database.  Skipping it!
+2024-12-06 14:32:04,285 - INFO - supporting data file UUID: 25a78420-0b29-4de5-acdc-104aa0f0b9fb.
+2024-12-06 14:32:04,285 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk.
+2024-12-06 14:32:04,285 - INFO - assuming h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 14:32:04,285 - INFO - task UUID: ed09e1bf-40f3-4bf0-b9c7-7bb1990c5cae...
+2024-12-06 14:32:04,286 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 14:32:04,286 - INFO - attempting to process the Hamiltonian...
+2024-12-06 14:32:04,287 - INFO - number of supporting files: 2
+2024-12-06 14:32:04,287 - INFO - supporting data file UUID: f1c78add-0e23-423a-bb96-f1370626aa47.
+2024-12-06 14:32:04,287 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_c_o_cc-pVTZ.f1c78add-0e23-423a-bb96-f1370626aa47.gz.
+2024-12-06 14:32:04,287 - INFO - assuming fcidump.h2_c_o_cc-pVTZ.f1c78add-0e23-423a-bb96-f1370626aa47.gz is an FCIDUMP file.
+2024-12-06 14:32:04,298 - INFO - number of entries in Hamiltonian_features.csv:  186
+2024-12-06 14:32:04,298 - INFO - did NOT find instance_data_object_uuid f1c78add-0e23-423a-bb96-f1370626aa47 in database.
+2024-12-06 14:32:04,298 - INFO - Processing instance_data_object_uuid f1c78add-0e23-423a-bb96-f1370626aa47 ...
+2024-12-06 14:32:04,298 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_c_o_cc-pVTZ.f1c78add-0e23-423a-bb96-f1370626aa47.gz...
+2024-12-06 14:32:04,309 - INFO - Connected (version 2.0, client 0)
+2024-12-06 14:32:05,022 - INFO - Authentication (publickey) successful!
+2024-12-06 14:32:05,040 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-06 14:32:13,283 - INFO - [chan 0] sftp session closed.
+2024-12-06 14:32:13,283 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-06 14:32:13,283 - INFO - decompressing file fcidump.h2_c_o_cc-pVTZ.f1c78add-0e23-423a-bb96-f1370626aa47.gz...
+2024-12-06 14:32:14,411 - INFO - this script has been running for 52.43 hours.
+2024-12-06 14:32:14,411 - INFO - ===============================================
+2024-12-06 14:32:14,411 - INFO - calculating Hamiltonian features...
+2024-12-06 14:32:14,411 - INFO - reading data from fcidump.h2_c_o_cc-pVTZ.f1c78add-0e23-423a-bb96-f1370626aa47
+2024-12-06 14:32:23,986 - INFO - finished reading FCIDUMP data.
+2024-12-06 14:32:23,986 - INFO - data['NORB']: 88
+2024-12-06 14:32:23,986 - INFO - len(data['H1']): 88
+2024-12-06 14:32:23,986 - INFO - ao2mo.restore...
+2024-12-06 14:32:24,072 - INFO - done.
+2024-12-06 14:32:24,072 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-06 14:32:24,072 - INFO - done.
+2024-12-06 14:32:24,072 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-06 15:41:17,888 - INFO - done.
+2024-12-06 15:41:17,888 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-06 15:47:45,052 - INFO - done.
+2024-12-06 15:47:45,053 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-06 15:48:32,026 - INFO - done.
+2024-12-06 15:48:32,026 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-06 15:48:49,023 - INFO - done.
+2024-12-06 15:48:49,023 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-06 15:48:49,024 - INFO - done.
+2024-12-06 15:48:49,024 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-06 15:48:49,024 - INFO - done.
+2024-12-06 15:48:52,839 - INFO - Hamiltonian features calculation run time (seconds): 4598.427946
+2024-12-06 15:48:52,839 - INFO - wrote df_eigs to file: df_eigs.f1c78add-0e23-423a-bb96-f1370626aa47.bin
+2024-12-06 15:48:52,840 - INFO - deleting file fcidump.h2_c_o_cc-pVTZ.f1c78add-0e23-423a-bb96-f1370626aa47.
+2024-12-06 15:48:52,863 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-06 15:48:52,865 - INFO - this script has been running for 53.71 hours.
+2024-12-06 15:48:52,865 - INFO - supporting data file UUID: 30bd24e2-947b-4917-89bb-8bdb17406ff5.
+2024-12-06 15:48:52,865 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_c_o_cc-pVTZ.30bd24e2-947b-4917-89bb-8bdb17406ff5.chk.
+2024-12-06 15:48:52,865 - INFO - assuming h2_c_o_cc-pVTZ.30bd24e2-947b-4917-89bb-8bdb17406ff5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 15:48:52,865 - INFO - parsing ../problem_instances/problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json
+2024-12-06 15:48:52,865 - INFO - problem_instance UUID: 0ca102a7-dad4-4d42-8c73-9acfa45378d7
+2024-12-06 15:48:52,865 - INFO - problem_instance short name: c2_h2_0
+2024-12-06 15:48:52,865 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 15:48:52,865 - INFO - task UUID: 2761e36e-f001-42af-8086-f507b5643ec8...
+2024-12-06 15:48:52,867 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 15:48:52,867 - INFO - attempting to process the Hamiltonian...
+2024-12-06 15:48:52,867 - INFO - number of supporting files: 2
+2024-12-06 15:48:52,867 - INFO - supporting data file UUID: 5b507b3d-b6fc-4e13-9586-06113819d99f.
+2024-12-06 15:48:52,867 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz.
+2024-12-06 15:48:52,867 - INFO - assuming fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz is an FCIDUMP file.
+2024-12-06 15:48:52,878 - INFO - number of entries in Hamiltonian_features.csv:  187
+2024-12-06 15:48:52,879 - INFO - instance_data_object_uuid 5b507b3d-b6fc-4e13-9586-06113819d99f is already in the feature database.  Skipping it!
+2024-12-06 15:48:52,879 - INFO - supporting data file UUID: 7d37092e-ec2a-4cc0-b18a-211e358f2a3d.
+2024-12-06 15:48:52,879 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk.
+2024-12-06 15:48:52,879 - INFO - assuming c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 15:48:52,879 - INFO - task UUID: b1352b0c-aa96-4f58-a0e2-356d3c43c8a1...
+2024-12-06 15:48:52,880 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 15:48:52,880 - INFO - attempting to process the Hamiltonian...
+2024-12-06 15:48:52,880 - INFO - number of supporting files: 2
+2024-12-06 15:48:52,880 - INFO - supporting data file UUID: 57793481-c847-4746-8241-ea949add5f87.
+2024-12-06 15:48:52,880 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h2_cc-pVTZ.57793481-c847-4746-8241-ea949add5f87.gz.
+2024-12-06 15:48:52,880 - INFO - assuming fcidump.c2_h2_cc-pVTZ.57793481-c847-4746-8241-ea949add5f87.gz is an FCIDUMP file.
+2024-12-06 15:48:52,891 - INFO - number of entries in Hamiltonian_features.csv:  187
+2024-12-06 15:48:52,892 - INFO - did NOT find instance_data_object_uuid 57793481-c847-4746-8241-ea949add5f87 in database.
+2024-12-06 15:48:52,892 - INFO - Processing instance_data_object_uuid 57793481-c847-4746-8241-ea949add5f87 ...
+2024-12-06 15:48:52,892 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h2_cc-pVTZ.57793481-c847-4746-8241-ea949add5f87.gz...
+2024-12-06 15:48:52,898 - INFO - Connected (version 2.0, client 0)
+2024-12-06 15:48:53,391 - INFO - Authentication (publickey) successful!
+2024-12-06 15:48:53,406 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-06 15:49:02,635 - INFO - [chan 0] sftp session closed.
+2024-12-06 15:49:02,635 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-06 15:49:02,635 - INFO - decompressing file fcidump.c2_h2_cc-pVTZ.57793481-c847-4746-8241-ea949add5f87.gz...
+2024-12-06 15:49:03,884 - INFO - this script has been running for 53.71 hours.
+2024-12-06 15:49:03,884 - INFO - ===============================================
+2024-12-06 15:49:03,884 - INFO - calculating Hamiltonian features...
+2024-12-06 15:49:03,884 - INFO - reading data from fcidump.c2_h2_cc-pVTZ.57793481-c847-4746-8241-ea949add5f87
+2024-12-06 15:49:13,835 - INFO - finished reading FCIDUMP data.
+2024-12-06 15:49:13,835 - INFO - data['NORB']: 88
+2024-12-06 15:49:13,835 - INFO - len(data['H1']): 88
+2024-12-06 15:49:13,835 - INFO - ao2mo.restore...
+2024-12-06 15:49:13,921 - INFO - done.
+2024-12-06 15:49:13,921 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-06 15:49:13,921 - INFO - done.
+2024-12-06 15:49:13,921 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-06 16:50:38,034 - INFO - done.
+2024-12-06 16:50:38,034 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-06 16:53:47,971 - INFO - done.
+2024-12-06 16:53:47,971 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-06 16:54:09,168 - INFO - done.
+2024-12-06 16:54:09,168 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-06 16:54:26,703 - INFO - done.
+2024-12-06 16:54:26,703 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-06 16:54:26,704 - INFO - done.
+2024-12-06 16:54:26,704 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-06 16:54:26,704 - INFO - done.
+2024-12-06 16:54:28,810 - INFO - Hamiltonian features calculation run time (seconds): 3924.926649
+2024-12-06 16:54:28,811 - INFO - wrote df_eigs to file: df_eigs.57793481-c847-4746-8241-ea949add5f87.bin
+2024-12-06 16:54:28,811 - INFO - deleting file fcidump.c2_h2_cc-pVTZ.57793481-c847-4746-8241-ea949add5f87.
+2024-12-06 16:54:28,837 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-06 16:54:28,839 - INFO - this script has been running for 54.80 hours.
+2024-12-06 16:54:28,839 - INFO - supporting data file UUID: f6d434e3-5c53-44f3-80ac-da5e7851f45a.
+2024-12-06 16:54:28,839 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h2_cc-pVTZ.f6d434e3-5c53-44f3-80ac-da5e7851f45a.chk.
+2024-12-06 16:54:28,839 - INFO - assuming c2_h2_cc-pVTZ.f6d434e3-5c53-44f3-80ac-da5e7851f45a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 16:54:28,839 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
+2024-12-06 16:54:28,839 - INFO - problem_instance UUID: 8db449b1-265b-4a66-b965-a2b4833a88d1
+2024-12-06 16:54:28,840 - INFO - problem_instance short name: planted_solution_0009
+2024-12-06 16:54:28,840 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 16:54:28,840 - INFO - task UUID: 8f373cb0-952d-48c6-a871-8a10e52e7c19...
+2024-12-06 16:54:28,841 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 16:54:28,841 - INFO - attempting to process the Hamiltonian...
+2024-12-06 16:54:28,841 - INFO - number of supporting files: 1
+2024-12-06 16:54:28,841 - INFO - supporting data file UUID: bbbbba1c-868c-45a5-b16c-0c17536e83d8.
+2024-12-06 16:54:28,841 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0009.bbbbba1c-868c-45a5-b16c-0c17536e83d8.gz.
+2024-12-06 16:54:28,841 - INFO - assuming fcidump.planted_solution_0009.bbbbba1c-868c-45a5-b16c-0c17536e83d8.gz is an FCIDUMP file.
+2024-12-06 16:54:28,852 - INFO - number of entries in Hamiltonian_features.csv:  188
+2024-12-06 16:54:28,852 - INFO - instance_data_object_uuid bbbbba1c-868c-45a5-b16c-0c17536e83d8 is already in the feature database.  Skipping it!
+2024-12-06 16:54:28,852 - INFO - parsing ../problem_instances/problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json
+2024-12-06 16:54:28,853 - INFO - problem_instance UUID: 55d0ed82-0560-4448-8459-c2ba00654d9d
+2024-12-06 16:54:28,853 - INFO - problem_instance short name: FeO_0
+2024-12-06 16:54:28,853 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 16:54:28,853 - INFO - task UUID: b8344eb5-f574-4198-b917-8312240ba288...
+2024-12-06 16:54:28,854 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 16:54:28,854 - INFO - attempting to process the Hamiltonian...
+2024-12-06 16:54:28,854 - INFO - number of supporting files: 2
+2024-12-06 16:54:28,854 - INFO - supporting data file UUID: 3f1777dc-c493-4aa7-b3d1-6271d9bed459.
+2024-12-06 16:54:28,854 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.FeO_vdz.3f1777dc-c493-4aa7-b3d1-6271d9bed459.gz.
+2024-12-06 16:54:28,854 - INFO - assuming fcidump.FeO_vdz.3f1777dc-c493-4aa7-b3d1-6271d9bed459.gz is an FCIDUMP file.
+2024-12-06 16:54:28,865 - INFO - number of entries in Hamiltonian_features.csv:  188
+2024-12-06 16:54:28,865 - INFO - instance_data_object_uuid 3f1777dc-c493-4aa7-b3d1-6271d9bed459 is already in the feature database.  Skipping it!
+2024-12-06 16:54:28,865 - INFO - supporting data file UUID: 8bb3298d-0a60-4249-bfc5-94f399fbd522.
+2024-12-06 16:54:28,865 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/FeO_vdz.8bb3298d-0a60-4249-bfc5-94f399fbd522.chk.
+2024-12-06 16:54:28,865 - INFO - assuming FeO_vdz.8bb3298d-0a60-4249-bfc5-94f399fbd522.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 16:54:28,865 - INFO - parsing ../problem_instances/problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json
+2024-12-06 16:54:28,865 - INFO - problem_instance UUID: 9b8083ab-ea59-47db-894c-95a0d2ba3cb6
+2024-12-06 16:54:28,865 - INFO - problem_instance short name: h2_o_0
+2024-12-06 16:54:28,865 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 16:54:28,865 - INFO - task UUID: 80d75334-b878-41ec-99a8-b21277f3df60...
+2024-12-06 16:54:28,866 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 16:54:28,866 - INFO - attempting to process the Hamiltonian...
+2024-12-06 16:54:28,866 - INFO - number of supporting files: 2
+2024-12-06 16:54:28,866 - INFO - supporting data file UUID: 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.
+2024-12-06 16:54:28,867 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz.
+2024-12-06 16:54:28,867 - INFO - assuming fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz is an FCIDUMP file.
+2024-12-06 16:54:28,877 - INFO - number of entries in Hamiltonian_features.csv:  188
+2024-12-06 16:54:28,878 - INFO - instance_data_object_uuid 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17 is already in the feature database.  Skipping it!
+2024-12-06 16:54:28,878 - INFO - supporting data file UUID: 3a9877c5-bdd8-42e6-82de-5017afd0758b.
+2024-12-06 16:54:28,878 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk.
+2024-12-06 16:54:28,878 - INFO - assuming h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 16:54:28,878 - INFO - task UUID: 5e576716-0df8-4712-8f03-ea1ac3808e35...
+2024-12-06 16:54:28,879 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 16:54:28,879 - INFO - number of orbitals:  115
+2024-12-06 16:54:28,879 - INFO - too many orbitals!  we are only considering max_num_orbitals 90.
+2024-12-06 16:54:28,879 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 16:54:28,879 - INFO - moving on ...
+2024-12-06 16:54:28,879 - INFO - task UUID: 4e395cc5-b5d2-4b82-95a2-1276262386c8...
+2024-12-06 16:54:28,880 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 16:54:28,880 - INFO - attempting to process the Hamiltonian...
+2024-12-06 16:54:28,880 - INFO - number of supporting files: 2
+2024-12-06 16:54:28,880 - INFO - supporting data file UUID: dd869557-00f9-421f-ab39-faa9d8e05df2.
+2024-12-06 16:54:28,881 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVTZ.dd869557-00f9-421f-ab39-faa9d8e05df2.gz.
+2024-12-06 16:54:28,881 - INFO - assuming fcidump.h2_o_cc-pVTZ.dd869557-00f9-421f-ab39-faa9d8e05df2.gz is an FCIDUMP file.
+2024-12-06 16:54:28,891 - INFO - number of entries in Hamiltonian_features.csv:  188
+2024-12-06 16:54:28,891 - INFO - instance_data_object_uuid dd869557-00f9-421f-ab39-faa9d8e05df2 is already in the feature database.  Skipping it!
+2024-12-06 16:54:28,891 - INFO - supporting data file UUID: 8d8f097e-dd3e-48ed-8cb8-204760a8cfa4.
+2024-12-06 16:54:28,891 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVTZ.8d8f097e-dd3e-48ed-8cb8-204760a8cfa4.chk.
+2024-12-06 16:54:28,891 - INFO - assuming h2_o_cc-pVTZ.8d8f097e-dd3e-48ed-8cb8-204760a8cfa4.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 16:54:28,891 - INFO - parsing ../problem_instances/problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json
+2024-12-06 16:54:28,892 - INFO - problem_instance UUID: 68f1a091-8652-4095-ba31-56f0e02e27d3
+2024-12-06 16:54:28,892 - INFO - problem_instance short name: si_o_0
+2024-12-06 16:54:28,892 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 16:54:28,892 - INFO - task UUID: 88a6b9fd-e159-4059-9ee5-ba718fd624dc...
+2024-12-06 16:54:28,893 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 16:54:28,893 - INFO - attempting to process the Hamiltonian...
+2024-12-06 16:54:28,893 - INFO - number of supporting files: 2
+2024-12-06 16:54:28,893 - INFO - supporting data file UUID: ab244b36-ab52-4cce-b50a-2b04d8c548e7.
+2024-12-06 16:54:28,893 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz.
+2024-12-06 16:54:28,893 - INFO - assuming fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz is an FCIDUMP file.
+2024-12-06 16:54:28,904 - INFO - number of entries in Hamiltonian_features.csv:  188
+2024-12-06 16:54:28,904 - INFO - instance_data_object_uuid ab244b36-ab52-4cce-b50a-2b04d8c548e7 is already in the feature database.  Skipping it!
+2024-12-06 16:54:28,904 - INFO - supporting data file UUID: c2098b79-b369-4b4b-be59-d4e3953debbd.
+2024-12-06 16:54:28,904 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk.
+2024-12-06 16:54:28,904 - INFO - assuming si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 16:54:28,904 - INFO - task UUID: cca08104-f5f6-407f-9c62-faadc8f29bec...
+2024-12-06 16:54:28,905 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 16:54:28,905 - INFO - number of orbitals:  114
+2024-12-06 16:54:28,905 - INFO - too many orbitals!  we are only considering max_num_orbitals 90.
+2024-12-06 16:54:28,905 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 16:54:28,905 - INFO - moving on ...
+2024-12-06 16:54:28,905 - INFO - task UUID: 8aa559b0-3aae-4850-a2d7-14e037ce26c0...
+2024-12-06 16:54:28,906 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 16:54:28,907 - INFO - attempting to process the Hamiltonian...
+2024-12-06 16:54:28,907 - INFO - number of supporting files: 2
+2024-12-06 16:54:28,907 - INFO - supporting data file UUID: 1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7.
+2024-12-06 16:54:28,907 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVTZ.1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7.gz.
+2024-12-06 16:54:28,907 - INFO - assuming fcidump.si_o_cc-pVTZ.1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7.gz is an FCIDUMP file.
+2024-12-06 16:54:28,917 - INFO - number of entries in Hamiltonian_features.csv:  188
+2024-12-06 16:54:28,917 - INFO - instance_data_object_uuid 1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7 is already in the feature database.  Skipping it!
+2024-12-06 16:54:28,917 - INFO - supporting data file UUID: b37630a8-c0e0-4a2f-950f-b132623cf31c.
+2024-12-06 16:54:28,918 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_o_cc-pVTZ.b37630a8-c0e0-4a2f-950f-b132623cf31c.chk.
+2024-12-06 16:54:28,918 - INFO - assuming si_o_cc-pVTZ.b37630a8-c0e0-4a2f-950f-b132623cf31c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 16:54:28,918 - INFO - parsing ../problem_instances/problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json
+2024-12-06 16:54:28,918 - INFO - problem_instance UUID: cc7044d7-28e0-4fe2-bd6b-c9c758da4776
+2024-12-06 16:54:28,918 - INFO - problem_instance short name: h2_o2_0
+2024-12-06 16:54:28,918 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 16:54:28,918 - INFO - task UUID: 85743547-31ba-48ff-b854-220e4b9b620f...
+2024-12-06 16:54:28,919 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 16:54:28,919 - INFO - attempting to process the Hamiltonian...
+2024-12-06 16:54:28,919 - INFO - number of supporting files: 2
+2024-12-06 16:54:28,919 - INFO - supporting data file UUID: 459b2739-8810-4cd9-82c4-4285c36a0193.
+2024-12-06 16:54:28,919 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz.
+2024-12-06 16:54:28,919 - INFO - assuming fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz is an FCIDUMP file.
+2024-12-06 16:54:28,929 - INFO - number of entries in Hamiltonian_features.csv:  188
+2024-12-06 16:54:28,929 - INFO - instance_data_object_uuid 459b2739-8810-4cd9-82c4-4285c36a0193 is already in the feature database.  Skipping it!
+2024-12-06 16:54:28,929 - INFO - supporting data file UUID: ba9db214-256b-4302-9fc3-53c07a2a38f7.
+2024-12-06 16:54:28,929 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk.
+2024-12-06 16:54:28,929 - INFO - assuming h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 16:54:28,929 - INFO - task UUID: ae328238-7f54-43e2-bf9a-01c60563e578...
+2024-12-06 16:54:28,930 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 16:54:28,930 - INFO - attempting to process the Hamiltonian...
+2024-12-06 16:54:28,931 - INFO - number of supporting files: 2
+2024-12-06 16:54:28,931 - INFO - supporting data file UUID: 1a0cce83-5b61-4c4e-a5d4-8825a9b89f65.
+2024-12-06 16:54:28,931 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o2_cc-pVTZ.1a0cce83-5b61-4c4e-a5d4-8825a9b89f65.gz.
+2024-12-06 16:54:28,931 - INFO - assuming fcidump.h2_o2_cc-pVTZ.1a0cce83-5b61-4c4e-a5d4-8825a9b89f65.gz is an FCIDUMP file.
+2024-12-06 16:54:28,941 - INFO - number of entries in Hamiltonian_features.csv:  188
+2024-12-06 16:54:28,941 - INFO - did NOT find instance_data_object_uuid 1a0cce83-5b61-4c4e-a5d4-8825a9b89f65 in database.
+2024-12-06 16:54:28,941 - INFO - Processing instance_data_object_uuid 1a0cce83-5b61-4c4e-a5d4-8825a9b89f65 ...
+2024-12-06 16:54:28,941 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o2_cc-pVTZ.1a0cce83-5b61-4c4e-a5d4-8825a9b89f65.gz...
+2024-12-06 16:54:28,946 - INFO - Connected (version 2.0, client 0)
+2024-12-06 16:54:29,455 - INFO - Authentication (publickey) successful!
+2024-12-06 16:54:29,468 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-06 16:56:15,461 - INFO - [chan 0] sftp session closed.
+2024-12-06 16:56:15,462 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-06 16:56:15,462 - INFO - decompressing file fcidump.h2_o2_cc-pVTZ.1a0cce83-5b61-4c4e-a5d4-8825a9b89f65.gz...
+2024-12-06 16:56:19,547 - INFO - this script has been running for 54.83 hours.
+2024-12-06 16:56:19,547 - INFO - ===============================================
+2024-12-06 16:56:19,547 - INFO - calculating Hamiltonian features...
+2024-12-06 16:56:19,547 - INFO - reading data from fcidump.h2_o2_cc-pVTZ.1a0cce83-5b61-4c4e-a5d4-8825a9b89f65
+2024-12-06 16:56:52,965 - INFO - finished reading FCIDUMP data.
+2024-12-06 16:56:52,965 - INFO - data['NORB']: 88
+2024-12-06 16:56:52,965 - INFO - len(data['H1']): 88
+2024-12-06 16:56:52,965 - INFO - ao2mo.restore...
+2024-12-06 16:56:53,050 - INFO - done.
+2024-12-06 16:56:53,050 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-06 16:56:53,050 - INFO - done.
+2024-12-06 16:56:53,050 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-06 20:45:31,807 - INFO - done.
+2024-12-06 20:45:31,807 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-06 20:58:42,383 - INFO - done.
+2024-12-06 20:58:42,383 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-06 21:00:22,858 - INFO - done.
+2024-12-06 21:00:22,858 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-06 21:00:41,489 - INFO - done.
+2024-12-06 21:00:41,490 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-06 21:00:41,490 - INFO - done.
+2024-12-06 21:00:41,490 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-06 21:00:41,490 - INFO - done.
+2024-12-06 21:00:49,205 - INFO - Hamiltonian features calculation run time (seconds): 14669.658039
+2024-12-06 21:00:49,206 - INFO - wrote df_eigs to file: df_eigs.1a0cce83-5b61-4c4e-a5d4-8825a9b89f65.bin
+2024-12-06 21:00:49,206 - INFO - deleting file fcidump.h2_o2_cc-pVTZ.1a0cce83-5b61-4c4e-a5d4-8825a9b89f65.
+2024-12-06 21:00:49,300 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-06 21:00:49,302 - INFO - this script has been running for 58.91 hours.
+2024-12-06 21:00:49,302 - INFO - supporting data file UUID: a269bb23-789a-4e5d-95fb-79e799b7b57d.
+2024-12-06 21:00:49,302 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o2_cc-pVTZ.a269bb23-789a-4e5d-95fb-79e799b7b57d.chk.
+2024-12-06 21:00:49,302 - INFO - assuming h2_o2_cc-pVTZ.a269bb23-789a-4e5d-95fb-79e799b7b57d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 21:00:49,302 - INFO - parsing ../problem_instances/problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json
+2024-12-06 21:00:49,303 - INFO - problem_instance UUID: 9823b0dd-87b6-4793-9741-e8cbcf2b50c0
+2024-12-06 21:00:49,303 - INFO - problem_instance short name: Ti_1
+2024-12-06 21:00:49,303 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 21:00:49,303 - INFO - task UUID: 2cd76a23-0514-458a-b588-94e2d10564d3...
+2024-12-06 21:00:49,304 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 21:00:49,304 - INFO - attempting to process the Hamiltonian...
+2024-12-06 21:00:49,304 - INFO - number of supporting files: 2
+2024-12-06 21:00:49,304 - INFO - supporting data file UUID: 760e312c-9982-486d-b50e-d9acb003aedc.
+2024-12-06 21:00:49,304 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti1_vdz.760e312c-9982-486d-b50e-d9acb003aedc.gz.
+2024-12-06 21:00:49,304 - INFO - assuming fcidump.Ti1_vdz.760e312c-9982-486d-b50e-d9acb003aedc.gz is an FCIDUMP file.
+2024-12-06 21:00:49,316 - INFO - number of entries in Hamiltonian_features.csv:  189
+2024-12-06 21:00:49,316 - INFO - instance_data_object_uuid 760e312c-9982-486d-b50e-d9acb003aedc is already in the feature database.  Skipping it!
+2024-12-06 21:00:49,317 - INFO - supporting data file UUID: c4414ea6-320e-4c98-89ef-cc16d7932fd7.
+2024-12-06 21:00:49,317 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Ti1_vdz.c4414ea6-320e-4c98-89ef-cc16d7932fd7.chk.
+2024-12-06 21:00:49,317 - INFO - assuming Ti1_vdz.c4414ea6-320e-4c98-89ef-cc16d7932fd7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 21:00:49,317 - INFO - task UUID: c7049602-5460-4277-8148-d9c66012f8f0...
+2024-12-06 21:00:49,318 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 21:00:49,318 - INFO - attempting to process the Hamiltonian...
+2024-12-06 21:00:49,318 - INFO - number of supporting files: 2
+2024-12-06 21:00:49,318 - INFO - supporting data file UUID: 2ae865cc-f4c6-4e9f-903c-c8221e06b7a9.
+2024-12-06 21:00:49,318 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti1_vtz.2ae865cc-f4c6-4e9f-903c-c8221e06b7a9.gz.
+2024-12-06 21:00:49,318 - INFO - assuming fcidump.Ti1_vtz.2ae865cc-f4c6-4e9f-903c-c8221e06b7a9.gz is an FCIDUMP file.
+2024-12-06 21:00:49,329 - INFO - number of entries in Hamiltonian_features.csv:  189
+2024-12-06 21:00:49,330 - INFO - did NOT find instance_data_object_uuid 2ae865cc-f4c6-4e9f-903c-c8221e06b7a9 in database.
+2024-12-06 21:00:49,330 - INFO - Processing instance_data_object_uuid 2ae865cc-f4c6-4e9f-903c-c8221e06b7a9 ...
+2024-12-06 21:00:49,330 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti1_vtz.2ae865cc-f4c6-4e9f-903c-c8221e06b7a9.gz...
+2024-12-06 21:00:49,336 - INFO - Connected (version 2.0, client 0)
+2024-12-06 21:00:49,883 - INFO - Authentication (publickey) successful!
+2024-12-06 21:00:49,901 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-06 21:01:11,045 - INFO - [chan 0] sftp session closed.
+2024-12-06 21:01:11,045 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-06 21:01:11,045 - INFO - decompressing file fcidump.Ti1_vtz.2ae865cc-f4c6-4e9f-903c-c8221e06b7a9.gz...
+2024-12-06 21:01:13,108 - INFO - this script has been running for 58.91 hours.
+2024-12-06 21:01:13,108 - INFO - ===============================================
+2024-12-06 21:01:13,108 - INFO - calculating Hamiltonian features...
+2024-12-06 21:01:13,108 - INFO - reading data from fcidump.Ti1_vtz.2ae865cc-f4c6-4e9f-903c-c8221e06b7a9
+2024-12-06 21:01:29,302 - INFO - finished reading FCIDUMP data.
+2024-12-06 21:01:29,302 - INFO - data['NORB']: 88
+2024-12-06 21:01:29,302 - INFO - len(data['H1']): 88
+2024-12-06 21:01:29,302 - INFO - ao2mo.restore...
+2024-12-06 21:01:29,394 - INFO - done.
+2024-12-06 21:01:29,394 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-06 21:01:29,394 - INFO - done.
+2024-12-06 21:01:29,394 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-06 22:56:53,937 - INFO - done.
+2024-12-06 22:56:53,937 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-06 23:08:14,874 - INFO - done.
+2024-12-06 23:08:14,874 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-06 23:09:37,920 - INFO - done.
+2024-12-06 23:09:37,920 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-06 23:09:55,110 - INFO - done.
+2024-12-06 23:09:55,110 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-06 23:09:55,111 - INFO - done.
+2024-12-06 23:09:55,111 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-06 23:09:55,111 - INFO - done.
+2024-12-06 23:10:01,902 - INFO - Hamiltonian features calculation run time (seconds): 7728.793658
+2024-12-06 23:10:01,902 - INFO - wrote df_eigs to file: df_eigs.2ae865cc-f4c6-4e9f-903c-c8221e06b7a9.bin
+2024-12-06 23:10:01,902 - INFO - deleting file fcidump.Ti1_vtz.2ae865cc-f4c6-4e9f-903c-c8221e06b7a9.
+2024-12-06 23:10:01,941 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-06 23:10:01,949 - INFO - this script has been running for 61.06 hours.
+2024-12-06 23:10:01,949 - INFO - supporting data file UUID: 1391b3e4-1862-4808-8990-dab576dade6a.
+2024-12-06 23:10:01,949 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Ti1_vtz.1391b3e4-1862-4808-8990-dab576dade6a.chk.
+2024-12-06 23:10:01,949 - INFO - assuming Ti1_vtz.1391b3e4-1862-4808-8990-dab576dade6a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 23:10:01,949 - INFO - parsing ../problem_instances/problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json
+2024-12-06 23:10:01,949 - INFO - problem_instance UUID: 9fbd9b4c-5ea9-4095-af7b-7d4491399e42
+2024-12-06 23:10:01,949 - INFO - problem_instance short name: c2_h4_0
+2024-12-06 23:10:01,949 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 23:10:01,949 - INFO - task UUID: 26423f2e-e3e1-4bbb-b2ff-52bdae87d65b...
+2024-12-06 23:10:01,950 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 23:10:01,951 - INFO - attempting to process the Hamiltonian...
+2024-12-06 23:10:01,951 - INFO - number of supporting files: 2
+2024-12-06 23:10:01,951 - INFO - supporting data file UUID: 40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.
+2024-12-06 23:10:01,951 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h4_cc-pVDZ.40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.gz.
+2024-12-06 23:10:01,951 - INFO - assuming fcidump.c2_h4_cc-pVDZ.40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.gz is an FCIDUMP file.
+2024-12-06 23:10:01,963 - INFO - number of entries in Hamiltonian_features.csv:  190
+2024-12-06 23:10:01,963 - INFO - instance_data_object_uuid 40035d66-75b8-4b6e-95e5-8b1a3ff1a61d is already in the feature database.  Skipping it!
+2024-12-06 23:10:01,963 - INFO - supporting data file UUID: f563c847-e680-4452-8320-aa3b4e8aa3b7.
+2024-12-06 23:10:01,963 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h4_cc-pVDZ.f563c847-e680-4452-8320-aa3b4e8aa3b7.chk.
+2024-12-06 23:10:01,963 - INFO - assuming c2_h4_cc-pVDZ.f563c847-e680-4452-8320-aa3b4e8aa3b7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 23:10:01,963 - INFO - task UUID: 9757b7c2-d420-4ebb-8da7-38238951a5ca...
+2024-12-06 23:10:01,965 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 23:10:01,965 - INFO - number of orbitals:  116
+2024-12-06 23:10:01,965 - INFO - too many orbitals!  we are only considering max_num_orbitals 90.
+2024-12-06 23:10:01,965 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-06 23:10:01,965 - INFO - moving on ...
+2024-12-06 23:10:01,965 - INFO - parsing ../problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json
+2024-12-06 23:10:01,965 - INFO - problem_instance UUID: 19cada59-64cc-466c-8809-782a4f574dcc
+2024-12-06 23:10:01,965 - INFO - problem_instance short name: be_0
+2024-12-06 23:10:01,965 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-06 23:10:01,965 - INFO - task UUID: 3fb92ecd-bcbc-43dd-9f29-aa56ea646b75...
+2024-12-06 23:10:01,966 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 23:10:01,966 - INFO - attempting to process the Hamiltonian...
+2024-12-06 23:10:01,966 - INFO - number of supporting files: 2
+2024-12-06 23:10:01,967 - INFO - supporting data file UUID: cc2b3628-dc13-4a95-8765-37211a995068.
+2024-12-06 23:10:01,967 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz.
+2024-12-06 23:10:01,967 - INFO - assuming fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz is an FCIDUMP file.
+2024-12-06 23:10:01,979 - INFO - number of entries in Hamiltonian_features.csv:  190
+2024-12-06 23:10:01,979 - INFO - instance_data_object_uuid cc2b3628-dc13-4a95-8765-37211a995068 is already in the feature database.  Skipping it!
+2024-12-06 23:10:01,979 - INFO - supporting data file UUID: 79b642b0-4c36-4be3-813f-815ff5d4b99b.
+2024-12-06 23:10:01,979 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk.
+2024-12-06 23:10:01,979 - INFO - assuming be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 23:10:01,979 - INFO - task UUID: afdc2f74-eb52-41ae-b72a-30e5a4c07013...
+2024-12-06 23:10:01,980 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 23:10:01,980 - INFO - attempting to process the Hamiltonian...
+2024-12-06 23:10:01,981 - INFO - number of supporting files: 2
+2024-12-06 23:10:01,981 - INFO - supporting data file UUID: f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.
+2024-12-06 23:10:01,981 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVQZ.f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.gz.
+2024-12-06 23:10:01,981 - INFO - assuming fcidump.be_cc-pVQZ.f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.gz is an FCIDUMP file.
+2024-12-06 23:10:01,992 - INFO - number of entries in Hamiltonian_features.csv:  190
+2024-12-06 23:10:01,993 - INFO - instance_data_object_uuid f9afcdc1-ce5c-40dd-ae18-0afc933da5bb is already in the feature database.  Skipping it!
+2024-12-06 23:10:01,993 - INFO - supporting data file UUID: 26c5cd51-33c9-4c10-969e-07daa488861d.
+2024-12-06 23:10:01,993 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVQZ.26c5cd51-33c9-4c10-969e-07daa488861d.chk.
+2024-12-06 23:10:01,993 - INFO - assuming be_cc-pVQZ.26c5cd51-33c9-4c10-969e-07daa488861d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 23:10:01,993 - INFO - task UUID: 543e2ed4-a12d-495b-a246-1e4d905ad4a3...
+2024-12-06 23:10:01,994 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 23:10:01,994 - INFO - attempting to process the Hamiltonian...
+2024-12-06 23:10:01,994 - INFO - number of supporting files: 2
+2024-12-06 23:10:01,994 - INFO - supporting data file UUID: fdc83bd0-c9bd-47da-abee-99b743b36494.
+2024-12-06 23:10:01,994 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz.
+2024-12-06 23:10:01,994 - INFO - assuming fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz is an FCIDUMP file.
+2024-12-06 23:10:02,006 - INFO - number of entries in Hamiltonian_features.csv:  190
+2024-12-06 23:10:02,006 - INFO - instance_data_object_uuid fdc83bd0-c9bd-47da-abee-99b743b36494 is already in the feature database.  Skipping it!
+2024-12-06 23:10:02,006 - INFO - supporting data file UUID: fedfefb8-56ab-4bf5-8607-fe3950fd5962.
+2024-12-06 23:10:02,006 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk.
+2024-12-06 23:10:02,006 - INFO - assuming be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 23:10:02,006 - INFO - parsing ../problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json
+2024-12-06 23:10:02,007 - INFO - problem_instance UUID: e2212cdf-adef-454a-b218-05041d723c55
+2024-12-06 23:10:02,007 - INFO - problem_instance short name: MnO_0
+2024-12-06 23:10:02,007 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-06 23:10:02,007 - INFO - task UUID: f0ee8150-86e2-4f9e-ae35-95af38f3c69e...
+2024-12-06 23:10:02,008 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 23:10:02,008 - INFO - attempting to process the Hamiltonian...
+2024-12-06 23:10:02,008 - INFO - number of supporting files: 2
+2024-12-06 23:10:02,008 - INFO - supporting data file UUID: 55355f72-52f0-427d-b5ac-3b41666ca5fb.
+2024-12-06 23:10:02,008 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.MnO_vdz.55355f72-52f0-427d-b5ac-3b41666ca5fb.gz.
+2024-12-06 23:10:02,008 - INFO - assuming fcidump.MnO_vdz.55355f72-52f0-427d-b5ac-3b41666ca5fb.gz is an FCIDUMP file.
+2024-12-06 23:10:02,019 - INFO - number of entries in Hamiltonian_features.csv:  190
+2024-12-06 23:10:02,020 - INFO - instance_data_object_uuid 55355f72-52f0-427d-b5ac-3b41666ca5fb is already in the feature database.  Skipping it!
+2024-12-06 23:10:02,020 - INFO - supporting data file UUID: fcdc3853-9542-4586-a0bc-9ec19df6a63a.
+2024-12-06 23:10:02,020 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/MnO_vdz.fcdc3853-9542-4586-a0bc-9ec19df6a63a.chk.
+2024-12-06 23:10:02,020 - INFO - assuming MnO_vdz.fcdc3853-9542-4586-a0bc-9ec19df6a63a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 23:10:02,020 - INFO - parsing ../problem_instances/problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json
+2024-12-06 23:10:02,020 - INFO - problem_instance UUID: 13c7144d-047e-4431-8d02-0b1d14c0526b
+2024-12-06 23:10:02,020 - INFO - problem_instance short name: si_h4_0
+2024-12-06 23:10:02,020 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-06 23:10:02,020 - INFO - task UUID: 2eaee11d-c1a0-4d2b-b29b-a38e658572f2...
+2024-12-06 23:10:02,021 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 23:10:02,022 - INFO - attempting to process the Hamiltonian...
+2024-12-06 23:10:02,022 - INFO - number of supporting files: 2
+2024-12-06 23:10:02,022 - INFO - supporting data file UUID: c37edb04-5163-4d5c-a54e-df5887f0d82e.
+2024-12-06 23:10:02,022 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz.
+2024-12-06 23:10:02,022 - INFO - assuming fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz is an FCIDUMP file.
+2024-12-06 23:10:02,035 - INFO - number of entries in Hamiltonian_features.csv:  190
+2024-12-06 23:10:02,036 - INFO - instance_data_object_uuid c37edb04-5163-4d5c-a54e-df5887f0d82e is already in the feature database.  Skipping it!
+2024-12-06 23:10:02,036 - INFO - supporting data file UUID: de9aba1e-5c4d-4372-8895-d1495c7af8fa.
+2024-12-06 23:10:02,036 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk.
+2024-12-06 23:10:02,036 - INFO - assuming si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-06 23:10:02,036 - INFO - task UUID: 6ca72d49-425b-43f3-96e7-4067bacd0596...
+2024-12-06 23:10:02,037 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-06 23:10:02,038 - INFO - attempting to process the Hamiltonian...
+2024-12-06 23:10:02,038 - INFO - number of supporting files: 2
+2024-12-06 23:10:02,038 - INFO - supporting data file UUID: e709c0b6-d851-47d2-b72a-f4da8479a772.
+2024-12-06 23:10:02,038 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h4_cc-pVTZ.e709c0b6-d851-47d2-b72a-f4da8479a772.gz.
+2024-12-06 23:10:02,038 - INFO - assuming fcidump.si_h4_cc-pVTZ.e709c0b6-d851-47d2-b72a-f4da8479a772.gz is an FCIDUMP file.
+2024-12-06 23:10:02,052 - INFO - number of entries in Hamiltonian_features.csv:  190
+2024-12-06 23:10:02,052 - INFO - did NOT find instance_data_object_uuid e709c0b6-d851-47d2-b72a-f4da8479a772 in database.
+2024-12-06 23:10:02,052 - INFO - Processing instance_data_object_uuid e709c0b6-d851-47d2-b72a-f4da8479a772 ...
+2024-12-06 23:10:02,052 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h4_cc-pVTZ.e709c0b6-d851-47d2-b72a-f4da8479a772.gz...
+2024-12-06 23:10:02,062 - INFO - Connected (version 2.0, client 0)
+2024-12-06 23:10:02,571 - INFO - Authentication (publickey) successful!
+2024-12-06 23:10:02,587 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-06 23:11:44,223 - INFO - [chan 0] sftp session closed.
+2024-12-06 23:11:44,224 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-06 23:11:44,224 - INFO - decompressing file fcidump.si_h4_cc-pVTZ.e709c0b6-d851-47d2-b72a-f4da8479a772.gz...
+2024-12-06 23:11:48,160 - INFO - this script has been running for 61.09 hours.
+2024-12-06 23:11:48,160 - INFO - ===============================================
+2024-12-06 23:11:48,160 - INFO - calculating Hamiltonian features...
+2024-12-06 23:11:48,160 - INFO - reading data from fcidump.si_h4_cc-pVTZ.e709c0b6-d851-47d2-b72a-f4da8479a772
+2024-12-06 23:12:22,022 - INFO - finished reading FCIDUMP data.
+2024-12-06 23:12:22,022 - INFO - data['NORB']: 90
+2024-12-06 23:12:22,022 - INFO - len(data['H1']): 90
+2024-12-06 23:12:22,022 - INFO - ao2mo.restore...
+2024-12-06 23:12:22,113 - INFO - done.
+2024-12-06 23:12:22,113 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-06 23:12:22,114 - INFO - done.
+2024-12-06 23:12:22,114 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-07 03:41:15,611 - INFO - done.
+2024-12-07 03:41:15,611 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-07 04:07:55,283 - INFO - done.
+2024-12-07 04:07:55,284 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-07 04:11:12,708 - INFO - done.
+2024-12-07 04:11:12,708 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-07 04:11:32,600 - INFO - done.
+2024-12-07 04:11:32,600 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-07 04:11:32,600 - INFO - done.
+2024-12-07 04:11:32,601 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-07 04:11:32,601 - INFO - done.
+2024-12-07 04:11:47,756 - INFO - Hamiltonian features calculation run time (seconds): 17999.59573
+2024-12-07 04:11:47,757 - INFO - wrote df_eigs to file: df_eigs.e709c0b6-d851-47d2-b72a-f4da8479a772.bin
+2024-12-07 04:11:47,757 - INFO - deleting file fcidump.si_h4_cc-pVTZ.e709c0b6-d851-47d2-b72a-f4da8479a772.
+2024-12-07 04:11:47,845 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-07 04:11:47,847 - INFO - this script has been running for 66.09 hours.
+2024-12-07 04:11:47,848 - INFO - supporting data file UUID: 10435f0a-a736-4c87-957b-f7a1183b2eca.
+2024-12-07 04:11:47,848 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h4_cc-pVTZ.10435f0a-a736-4c87-957b-f7a1183b2eca.chk.
+2024-12-07 04:11:47,848 - INFO - assuming si_h4_cc-pVTZ.10435f0a-a736-4c87-957b-f7a1183b2eca.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 04:11:47,848 - INFO - parsing ../problem_instances/problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json
+2024-12-07 04:11:47,848 - INFO - problem_instance UUID: 586ce6a9-1876-459e-9b6c-be8bb1c4d1a5
+2024-12-07 04:11:47,848 - INFO - problem_instance short name: h_cl_0
+2024-12-07 04:11:47,848 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-07 04:11:47,848 - INFO - task UUID: fa3bc2a8-8067-4088-909a-2ddfa655ebfb...
+2024-12-07 04:11:47,849 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 04:11:47,849 - INFO - attempting to process the Hamiltonian...
+2024-12-07 04:11:47,849 - INFO - number of supporting files: 2
+2024-12-07 04:11:47,849 - INFO - supporting data file UUID: 5373214f-f344-4bdb-8840-5acf3b4c07c2.
+2024-12-07 04:11:47,850 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz.
+2024-12-07 04:11:47,850 - INFO - assuming fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz is an FCIDUMP file.
+2024-12-07 04:11:47,860 - INFO - number of entries in Hamiltonian_features.csv:  191
+2024-12-07 04:11:47,861 - INFO - instance_data_object_uuid 5373214f-f344-4bdb-8840-5acf3b4c07c2 is already in the feature database.  Skipping it!
+2024-12-07 04:11:47,861 - INFO - supporting data file UUID: 9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.
+2024-12-07 04:11:47,861 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk.
+2024-12-07 04:11:47,862 - INFO - assuming h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 04:11:47,862 - INFO - task UUID: 8f39fc4f-91dc-4f67-ab5c-00e8ffc866c4...
+2024-12-07 04:11:47,863 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 04:11:47,863 - INFO - attempting to process the Hamiltonian...
+2024-12-07 04:11:47,863 - INFO - number of supporting files: 2
+2024-12-07 04:11:47,863 - INFO - supporting data file UUID: 1235d3d0-2c41-4036-909c-807ed3c89d96.
+2024-12-07 04:11:47,863 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVQZ.1235d3d0-2c41-4036-909c-807ed3c89d96.gz.
+2024-12-07 04:11:47,863 - INFO - assuming fcidump.h_cl_cc-pVQZ.1235d3d0-2c41-4036-909c-807ed3c89d96.gz is an FCIDUMP file.
+2024-12-07 04:11:47,874 - INFO - number of entries in Hamiltonian_features.csv:  191
+2024-12-07 04:11:47,874 - INFO - did NOT find instance_data_object_uuid 1235d3d0-2c41-4036-909c-807ed3c89d96 in database.
+2024-12-07 04:11:47,874 - INFO - Processing instance_data_object_uuid 1235d3d0-2c41-4036-909c-807ed3c89d96 ...
+2024-12-07 04:11:47,874 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVQZ.1235d3d0-2c41-4036-909c-807ed3c89d96.gz...
+2024-12-07 04:11:47,879 - INFO - Connected (version 2.0, client 0)
+2024-12-07 04:11:48,391 - INFO - Authentication (publickey) successful!
+2024-12-07 04:11:48,410 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-07 04:12:11,982 - INFO - [chan 0] sftp session closed.
+2024-12-07 04:12:11,982 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-07 04:12:11,982 - INFO - decompressing file fcidump.h_cl_cc-pVQZ.1235d3d0-2c41-4036-909c-807ed3c89d96.gz...
+2024-12-07 04:12:14,036 - INFO - this script has been running for 66.10 hours.
+2024-12-07 04:12:14,037 - INFO - ===============================================
+2024-12-07 04:12:14,037 - INFO - calculating Hamiltonian features...
+2024-12-07 04:12:14,037 - INFO - reading data from fcidump.h_cl_cc-pVQZ.1235d3d0-2c41-4036-909c-807ed3c89d96
+2024-12-07 04:12:30,869 - INFO - finished reading FCIDUMP data.
+2024-12-07 04:12:30,869 - INFO - data['NORB']: 89
+2024-12-07 04:12:30,869 - INFO - len(data['H1']): 89
+2024-12-07 04:12:30,869 - INFO - ao2mo.restore...
+2024-12-07 04:12:30,960 - INFO - done.
+2024-12-07 04:12:30,960 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-07 04:12:30,960 - INFO - done.
+2024-12-07 04:12:30,960 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-07 06:12:38,268 - INFO - done.
+2024-12-07 06:12:38,268 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-07 06:23:28,815 - INFO - done.
+2024-12-07 06:23:28,815 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-07 06:24:35,337 - INFO - done.
+2024-12-07 06:24:35,337 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-07 06:24:52,188 - INFO - done.
+2024-12-07 06:24:52,188 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-07 06:24:52,189 - INFO - done.
+2024-12-07 06:24:52,189 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-07 06:24:52,189 - INFO - done.
+2024-12-07 06:24:58,569 - INFO - Hamiltonian features calculation run time (seconds): 7964.532441
+2024-12-07 06:24:58,570 - INFO - wrote df_eigs to file: df_eigs.1235d3d0-2c41-4036-909c-807ed3c89d96.bin
+2024-12-07 06:24:58,570 - INFO - deleting file fcidump.h_cl_cc-pVQZ.1235d3d0-2c41-4036-909c-807ed3c89d96.
+2024-12-07 06:24:58,613 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-07 06:24:58,620 - INFO - this script has been running for 68.31 hours.
+2024-12-07 06:24:58,620 - INFO - supporting data file UUID: bb5112e8-2e25-44c8-b20c-55f6a6f5a9e5.
+2024-12-07 06:24:58,620 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVQZ.bb5112e8-2e25-44c8-b20c-55f6a6f5a9e5.chk.
+2024-12-07 06:24:58,620 - INFO - assuming h_cl_cc-pVQZ.bb5112e8-2e25-44c8-b20c-55f6a6f5a9e5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 06:24:58,620 - INFO - task UUID: f0637f33-3c53-4f01-8cf7-cfd9c6f39a51...
+2024-12-07 06:24:58,621 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 06:24:58,622 - INFO - attempting to process the Hamiltonian...
+2024-12-07 06:24:58,622 - INFO - number of supporting files: 2
+2024-12-07 06:24:58,622 - INFO - supporting data file UUID: 9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.
+2024-12-07 06:24:58,622 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVTZ.9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.gz.
+2024-12-07 06:24:58,622 - INFO - assuming fcidump.h_cl_cc-pVTZ.9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.gz is an FCIDUMP file.
+2024-12-07 06:24:58,632 - INFO - number of entries in Hamiltonian_features.csv:  192
+2024-12-07 06:24:58,633 - INFO - instance_data_object_uuid 9ef07114-7e1a-4eba-a9ac-2c71c5fd518a is already in the feature database.  Skipping it!
+2024-12-07 06:24:58,633 - INFO - supporting data file UUID: 438599fa-dfe3-43b1-b0d9-e3d94412d2bb.
+2024-12-07 06:24:58,633 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVTZ.438599fa-dfe3-43b1-b0d9-e3d94412d2bb.chk.
+2024-12-07 06:24:58,633 - INFO - assuming h_cl_cc-pVTZ.438599fa-dfe3-43b1-b0d9-e3d94412d2bb.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 06:24:58,633 - INFO - parsing ../problem_instances/problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json
+2024-12-07 06:24:58,633 - INFO - problem_instance UUID: 33c9a058-7a67-454c-856c-2519ba55b44d
+2024-12-07 06:24:58,633 - INFO - problem_instance short name: Fe_1
+2024-12-07 06:24:58,633 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-07 06:24:58,633 - INFO - task UUID: a7e26b10-bd6b-457c-978e-9050f6529007...
+2024-12-07 06:24:58,634 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 06:24:58,635 - INFO - attempting to process the Hamiltonian...
+2024-12-07 06:24:58,635 - INFO - number of supporting files: 2
+2024-12-07 06:24:58,635 - INFO - supporting data file UUID: b57e3b82-2511-4c00-a850-f6aeba98b0b2.
+2024-12-07 06:24:58,635 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe1_vdz.b57e3b82-2511-4c00-a850-f6aeba98b0b2.gz.
+2024-12-07 06:24:58,635 - INFO - assuming fcidump.Fe1_vdz.b57e3b82-2511-4c00-a850-f6aeba98b0b2.gz is an FCIDUMP file.
+2024-12-07 06:24:58,646 - INFO - number of entries in Hamiltonian_features.csv:  192
+2024-12-07 06:24:58,646 - INFO - instance_data_object_uuid b57e3b82-2511-4c00-a850-f6aeba98b0b2 is already in the feature database.  Skipping it!
+2024-12-07 06:24:58,646 - INFO - supporting data file UUID: eaab709a-c628-4295-85d0-412071d1d7cc.
+2024-12-07 06:24:58,646 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Fe1_vdz.eaab709a-c628-4295-85d0-412071d1d7cc.chk.
+2024-12-07 06:24:58,646 - INFO - assuming Fe1_vdz.eaab709a-c628-4295-85d0-412071d1d7cc.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 06:24:58,647 - INFO - task UUID: 6ab8d16c-b8f3-4780-b278-dad81646ca8c...
+2024-12-07 06:24:58,648 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 06:24:58,648 - INFO - attempting to process the Hamiltonian...
+2024-12-07 06:24:58,648 - INFO - number of supporting files: 2
+2024-12-07 06:24:58,648 - INFO - supporting data file UUID: b9615d62-11ee-49f7-8df4-df94466b2211.
+2024-12-07 06:24:58,648 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe1_vtz.b9615d62-11ee-49f7-8df4-df94466b2211.gz.
+2024-12-07 06:24:58,648 - INFO - assuming fcidump.Fe1_vtz.b9615d62-11ee-49f7-8df4-df94466b2211.gz is an FCIDUMP file.
+2024-12-07 06:24:58,659 - INFO - number of entries in Hamiltonian_features.csv:  192
+2024-12-07 06:24:58,659 - INFO - did NOT find instance_data_object_uuid b9615d62-11ee-49f7-8df4-df94466b2211 in database.
+2024-12-07 06:24:58,659 - INFO - Processing instance_data_object_uuid b9615d62-11ee-49f7-8df4-df94466b2211 ...
+2024-12-07 06:24:58,659 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe1_vtz.b9615d62-11ee-49f7-8df4-df94466b2211.gz...
+2024-12-07 06:24:58,664 - INFO - Connected (version 2.0, client 0)
+2024-12-07 06:24:59,157 - INFO - Authentication (publickey) successful!
+2024-12-07 06:24:59,169 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-07 06:25:09,986 - INFO - [chan 0] sftp session closed.
+2024-12-07 06:25:09,987 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-07 06:25:09,987 - INFO - decompressing file fcidump.Fe1_vtz.b9615d62-11ee-49f7-8df4-df94466b2211.gz...
+2024-12-07 06:25:11,275 - INFO - this script has been running for 68.31 hours.
+2024-12-07 06:25:11,275 - INFO - ===============================================
+2024-12-07 06:25:11,275 - INFO - calculating Hamiltonian features...
+2024-12-07 06:25:11,275 - INFO - reading data from fcidump.Fe1_vtz.b9615d62-11ee-49f7-8df4-df94466b2211
+2024-12-07 06:25:22,074 - INFO - finished reading FCIDUMP data.
+2024-12-07 06:25:22,074 - INFO - data['NORB']: 88
+2024-12-07 06:25:22,074 - INFO - len(data['H1']): 88
+2024-12-07 06:25:22,074 - INFO - ao2mo.restore...
+2024-12-07 06:25:22,196 - INFO - done.
+2024-12-07 06:25:22,197 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-07 06:25:22,197 - INFO - done.
+2024-12-07 06:25:22,197 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-07 07:33:26,832 - INFO - done.
+2024-12-07 07:33:26,832 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-07 07:36:35,795 - INFO - done.
+2024-12-07 07:36:35,795 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-07 07:36:53,729 - INFO - done.
+2024-12-07 07:36:53,729 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-07 07:37:11,615 - INFO - done.
+2024-12-07 07:37:11,615 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-07 07:37:11,618 - INFO - done.
+2024-12-07 07:37:11,618 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-07 07:37:11,618 - INFO - done.
+2024-12-07 07:37:13,946 - INFO - Hamiltonian features calculation run time (seconds): 4322.670737
+2024-12-07 07:37:13,947 - INFO - wrote df_eigs to file: df_eigs.b9615d62-11ee-49f7-8df4-df94466b2211.bin
+2024-12-07 07:37:13,947 - INFO - deleting file fcidump.Fe1_vtz.b9615d62-11ee-49f7-8df4-df94466b2211.
+2024-12-07 07:37:13,975 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-07 07:37:13,982 - INFO - this script has been running for 69.51 hours.
+2024-12-07 07:37:13,982 - INFO - supporting data file UUID: 7421b0eb-3b7f-42d6-ae6b-6583666b38e2.
+2024-12-07 07:37:13,982 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Fe1_vtz.7421b0eb-3b7f-42d6-ae6b-6583666b38e2.chk.
+2024-12-07 07:37:13,982 - INFO - assuming Fe1_vtz.7421b0eb-3b7f-42d6-ae6b-6583666b38e2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 07:37:13,982 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
+2024-12-07 07:37:13,982 - INFO - problem_instance UUID: 00043d56-ed63-4266-907c-99c95c51b9db
+2024-12-07 07:37:13,982 - INFO - problem_instance short name: planted_solution_0002
+2024-12-07 07:37:13,982 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-07 07:37:13,982 - INFO - task UUID: 0deae366-42de-4081-914d-db85c6b47168...
+2024-12-07 07:37:13,984 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 07:37:13,984 - INFO - attempting to process the Hamiltonian...
+2024-12-07 07:37:13,984 - INFO - number of supporting files: 1
+2024-12-07 07:37:13,984 - INFO - supporting data file UUID: 16f9288f-be7e-4f8a-ab09-0153263f83c7.
+2024-12-07 07:37:13,984 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0002.16f9288f-be7e-4f8a-ab09-0153263f83c7.gz.
+2024-12-07 07:37:13,984 - INFO - assuming fcidump.planted_solution_0002.16f9288f-be7e-4f8a-ab09-0153263f83c7.gz is an FCIDUMP file.
+2024-12-07 07:37:13,996 - INFO - number of entries in Hamiltonian_features.csv:  193
+2024-12-07 07:37:13,996 - INFO - instance_data_object_uuid 16f9288f-be7e-4f8a-ab09-0153263f83c7 is already in the feature database.  Skipping it!
+2024-12-07 07:37:13,996 - INFO - parsing ../problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json
+2024-12-07 07:37:13,997 - INFO - problem_instance UUID: b1c5ac4e-9b94-4e89-9557-da2026933172
+2024-12-07 07:37:13,997 - INFO - problem_instance short name: c2_h6_0
+2024-12-07 07:37:13,997 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-07 07:37:13,997 - INFO - task UUID: 15a25e30-cba9-4f63-80a6-ef95a8c79d41...
+2024-12-07 07:37:13,998 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 07:37:13,998 - INFO - attempting to process the Hamiltonian...
+2024-12-07 07:37:13,998 - INFO - number of supporting files: 2
+2024-12-07 07:37:13,998 - INFO - supporting data file UUID: da21513f-c490-45e2-8ce9-1c7a511ca925.
+2024-12-07 07:37:13,998 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h6_cc-pVDZ.da21513f-c490-45e2-8ce9-1c7a511ca925.gz.
+2024-12-07 07:37:13,999 - INFO - assuming fcidump.c2_h6_cc-pVDZ.da21513f-c490-45e2-8ce9-1c7a511ca925.gz is an FCIDUMP file.
+2024-12-07 07:37:14,010 - INFO - number of entries in Hamiltonian_features.csv:  193
+2024-12-07 07:37:14,011 - INFO - instance_data_object_uuid da21513f-c490-45e2-8ce9-1c7a511ca925 is already in the feature database.  Skipping it!
+2024-12-07 07:37:14,011 - INFO - supporting data file UUID: 3f2b2cd3-e675-403f-bea0-92e5f2a909aa.
+2024-12-07 07:37:14,011 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h6_cc-pVDZ.3f2b2cd3-e675-403f-bea0-92e5f2a909aa.chk.
+2024-12-07 07:37:14,011 - INFO - assuming c2_h6_cc-pVDZ.3f2b2cd3-e675-403f-bea0-92e5f2a909aa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 07:37:14,011 - INFO - parsing ../problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
+2024-12-07 07:37:14,011 - INFO - problem_instance UUID: dc8bdc56-5ebd-4996-6b81-81b1a06d8c76
+2024-12-07 07:37:14,011 - INFO - problem_instance short name: blue_dimer
+2024-12-07 07:37:14,011 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-07 07:37:14,011 - INFO - task UUID: 9da97ef6-4bad-4c82-8576-9b8e539a7ba8...
+2024-12-07 07:37:14,011 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-07 07:37:14,012 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-07 07:37:14,012 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-07 07:37:14,013 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 07:37:14,013 - INFO - attempting to process the Hamiltonian...
+2024-12-07 07:37:14,013 - INFO - number of supporting files: 1
+2024-12-07 07:37:14,013 - INFO - supporting data file UUID: 46967cfc-d867-40e8-bef0-9655c46cef29.
+2024-12-07 07:37:14,013 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz.
+2024-12-07 07:37:14,013 - INFO - assuming fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz is an FCIDUMP file.
+2024-12-07 07:37:14,025 - INFO - number of entries in Hamiltonian_features.csv:  193
+2024-12-07 07:37:14,025 - INFO - instance_data_object_uuid 46967cfc-d867-40e8-bef0-9655c46cef29 is already in the feature database.  Skipping it!
+2024-12-07 07:37:14,025 - INFO - task UUID: f20db1b1-86e3-4ddf-96ff-a6d37f331935...
+2024-12-07 07:37:14,025 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-07 07:37:14,026 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-07 07:37:14,026 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-07 07:37:14,027 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 07:37:14,027 - INFO - attempting to process the Hamiltonian...
+2024-12-07 07:37:14,027 - INFO - number of supporting files: 1
+2024-12-07 07:37:14,028 - INFO - supporting data file UUID: 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.
+2024-12-07 07:37:14,028 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz.
+2024-12-07 07:37:14,028 - INFO - assuming fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz is an FCIDUMP file.
+2024-12-07 07:37:14,039 - INFO - number of entries in Hamiltonian_features.csv:  193
+2024-12-07 07:37:14,040 - INFO - instance_data_object_uuid 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5 is already in the feature database.  Skipping it!
+2024-12-07 07:37:14,040 - INFO - task UUID: 742be33c-0982-4b06-b324-1d86242e28d9...
+2024-12-07 07:37:14,040 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-07 07:37:14,040 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-07 07:37:14,040 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-07 07:37:14,041 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 07:37:14,042 - INFO - attempting to process the Hamiltonian...
+2024-12-07 07:37:14,042 - INFO - number of supporting files: 1
+2024-12-07 07:37:14,042 - INFO - supporting data file UUID: 7db0f859-073f-46af-9325-016a67229a4b.
+2024-12-07 07:37:14,042 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz.
+2024-12-07 07:37:14,042 - INFO - assuming fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz is an FCIDUMP file.
+2024-12-07 07:37:14,055 - INFO - number of entries in Hamiltonian_features.csv:  193
+2024-12-07 07:37:14,055 - INFO - instance_data_object_uuid 7db0f859-073f-46af-9325-016a67229a4b is already in the feature database.  Skipping it!
+2024-12-07 07:37:14,055 - INFO - task UUID: 3b49563d-948a-4ecb-84a0-d3c0c2c0d217...
+2024-12-07 07:37:14,055 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-07 07:37:14,055 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-07 07:37:14,055 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-07 07:37:14,057 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 07:37:14,057 - INFO - attempting to process the Hamiltonian...
+2024-12-07 07:37:14,057 - INFO - number of supporting files: 1
+2024-12-07 07:37:14,057 - INFO - supporting data file UUID: 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.
+2024-12-07 07:37:14,057 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz.
+2024-12-07 07:37:14,057 - INFO - assuming fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz is an FCIDUMP file.
+2024-12-07 07:37:14,069 - INFO - number of entries in Hamiltonian_features.csv:  193
+2024-12-07 07:37:14,069 - INFO - instance_data_object_uuid 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b is already in the feature database.  Skipping it!
+2024-12-07 07:37:14,070 - INFO - task UUID: 950da653-13ce-4cd7-95d8-5045ab03d4bc...
+2024-12-07 07:37:14,070 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-07 07:37:14,070 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-07 07:37:14,070 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-07 07:37:14,071 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 07:37:14,072 - INFO - attempting to process the Hamiltonian...
+2024-12-07 07:37:14,072 - INFO - number of supporting files: 1
+2024-12-07 07:37:14,072 - INFO - supporting data file UUID: a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.
+2024-12-07 07:37:14,072 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz.
+2024-12-07 07:37:14,072 - INFO - assuming fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz is an FCIDUMP file.
+2024-12-07 07:37:14,083 - INFO - number of entries in Hamiltonian_features.csv:  193
+2024-12-07 07:37:14,083 - INFO - instance_data_object_uuid a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae is already in the feature database.  Skipping it!
+2024-12-07 07:37:14,083 - INFO - task UUID: 13821f5c-78a6-485c-9006-a17a234cde9f...
+2024-12-07 07:37:14,083 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-07 07:37:14,083 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-07 07:37:14,084 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-07 07:37:14,085 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 07:37:14,085 - INFO - attempting to process the Hamiltonian...
+2024-12-07 07:37:14,086 - INFO - number of supporting files: 1
+2024-12-07 07:37:14,086 - INFO - supporting data file UUID: d9707874-28d5-48b6-824e-a2e6c8753437.
+2024-12-07 07:37:14,086 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz.
+2024-12-07 07:37:14,086 - INFO - assuming fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz is an FCIDUMP file.
+2024-12-07 07:37:14,097 - INFO - number of entries in Hamiltonian_features.csv:  193
+2024-12-07 07:37:14,098 - INFO - instance_data_object_uuid d9707874-28d5-48b6-824e-a2e6c8753437 is already in the feature database.  Skipping it!
+2024-12-07 07:37:14,098 - INFO - task UUID: 765594e5-44ac-41a2-89a7-f2ac03536379...
+2024-12-07 07:37:14,098 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-07 07:37:14,098 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-07 07:37:14,098 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-07 07:37:14,099 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 07:37:14,100 - INFO - attempting to process the Hamiltonian...
+2024-12-07 07:37:14,100 - INFO - number of supporting files: 1
+2024-12-07 07:37:14,100 - INFO - supporting data file UUID: 727ab190-e399-4bb6-a9b3-20ae57789bac.
+2024-12-07 07:37:14,100 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz.
+2024-12-07 07:37:14,100 - INFO - assuming fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz is an FCIDUMP file.
+2024-12-07 07:37:14,112 - INFO - number of entries in Hamiltonian_features.csv:  193
+2024-12-07 07:37:14,112 - INFO - instance_data_object_uuid 727ab190-e399-4bb6-a9b3-20ae57789bac is already in the feature database.  Skipping it!
+2024-12-07 07:37:14,112 - INFO - task UUID: 858b9683-fc6c-4ebe-8c33-27f0d848f24f...
+2024-12-07 07:37:14,112 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-07 07:37:14,112 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-07 07:37:14,112 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-07 07:37:14,114 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 07:37:14,114 - INFO - attempting to process the Hamiltonian...
+2024-12-07 07:37:14,114 - INFO - number of supporting files: 1
+2024-12-07 07:37:14,114 - INFO - supporting data file UUID: e986eb83-6b9d-439e-85ca-a9b931eef4a2.
+2024-12-07 07:37:14,114 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz.
+2024-12-07 07:37:14,114 - INFO - assuming fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz is an FCIDUMP file.
+2024-12-07 07:37:14,126 - INFO - number of entries in Hamiltonian_features.csv:  193
+2024-12-07 07:37:14,127 - INFO - instance_data_object_uuid e986eb83-6b9d-439e-85ca-a9b931eef4a2 is already in the feature database.  Skipping it!
+2024-12-07 07:37:14,127 - INFO - task UUID: 1a013e9f-7eab-4a1b-b486-1d9e2d99e754...
+2024-12-07 07:37:14,127 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-07 07:37:14,127 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-07 07:37:14,127 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-07 07:37:14,128 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 07:37:14,129 - INFO - attempting to process the Hamiltonian...
+2024-12-07 07:37:14,129 - INFO - number of supporting files: 1
+2024-12-07 07:37:14,129 - INFO - supporting data file UUID: 6bf3207c-664b-4ed3-8e74-82b42e277234.
+2024-12-07 07:37:14,129 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz.
+2024-12-07 07:37:14,129 - INFO - assuming fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz is an FCIDUMP file.
+2024-12-07 07:37:14,141 - INFO - number of entries in Hamiltonian_features.csv:  193
+2024-12-07 07:37:14,141 - INFO - instance_data_object_uuid 6bf3207c-664b-4ed3-8e74-82b42e277234 is already in the feature database.  Skipping it!
+2024-12-07 07:37:14,141 - INFO - task UUID: 001a0d11-165a-49c5-a334-643023029f40...
+2024-12-07 07:37:14,141 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-07 07:37:14,141 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-07 07:37:14,141 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-07 07:37:14,143 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 07:37:14,143 - INFO - attempting to process the Hamiltonian...
+2024-12-07 07:37:14,143 - INFO - number of supporting files: 1
+2024-12-07 07:37:14,143 - INFO - supporting data file UUID: fb3ecfad-6450-423e-aa58-d5cddab6f0f6.
+2024-12-07 07:37:14,143 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz.
+2024-12-07 07:37:14,143 - INFO - assuming fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz is an FCIDUMP file.
+2024-12-07 07:37:14,157 - INFO - number of entries in Hamiltonian_features.csv:  193
+2024-12-07 07:37:14,157 - INFO - instance_data_object_uuid fb3ecfad-6450-423e-aa58-d5cddab6f0f6 is already in the feature database.  Skipping it!
+2024-12-07 07:37:14,157 - INFO - task UUID: 1c9508e3-b9fe-44f1-ae58-c6339ef43f47...
+2024-12-07 07:37:14,157 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-07 07:37:14,157 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-07 07:37:14,158 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-07 07:37:14,159 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 07:37:14,160 - INFO - attempting to process the Hamiltonian...
+2024-12-07 07:37:14,160 - INFO - number of supporting files: 1
+2024-12-07 07:37:14,160 - INFO - supporting data file UUID: dc406285-bac1-4b99-afbf-06728b7d699b.
+2024-12-07 07:37:14,160 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz.
+2024-12-07 07:37:14,160 - INFO - assuming fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz is an FCIDUMP file.
+2024-12-07 07:37:14,173 - INFO - number of entries in Hamiltonian_features.csv:  193
+2024-12-07 07:37:14,173 - INFO - instance_data_object_uuid dc406285-bac1-4b99-afbf-06728b7d699b is already in the feature database.  Skipping it!
+2024-12-07 07:37:14,173 - INFO - task UUID: 6713517a-ab65-4381-aae1-0839dcd6c1a0...
+2024-12-07 07:37:14,173 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-07 07:37:14,174 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-07 07:37:14,174 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-07 07:37:14,175 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 07:37:14,175 - INFO - attempting to process the Hamiltonian...
+2024-12-07 07:37:14,175 - INFO - number of supporting files: 1
+2024-12-07 07:37:14,175 - INFO - supporting data file UUID: af9d6a83-7898-4c13-80eb-a83a533ebf2d.
+2024-12-07 07:37:14,175 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz.
+2024-12-07 07:37:14,175 - INFO - assuming fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz is an FCIDUMP file.
+2024-12-07 07:37:14,187 - INFO - number of entries in Hamiltonian_features.csv:  193
+2024-12-07 07:37:14,187 - INFO - instance_data_object_uuid af9d6a83-7898-4c13-80eb-a83a533ebf2d is already in the feature database.  Skipping it!
+2024-12-07 07:37:14,187 - INFO - parsing ../problem_instances/problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json
+2024-12-07 07:37:14,187 - INFO - problem_instance UUID: 8846a90e-96cb-4bc3-ad06-5388212f728e
+2024-12-07 07:37:14,188 - INFO - problem_instance short name: h_c_n_0
+2024-12-07 07:37:14,188 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-07 07:37:14,188 - INFO - task UUID: 94db0c2c-89f6-4c3d-b886-a3a6a2bdad1d...
+2024-12-07 07:37:14,189 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 07:37:14,189 - INFO - attempting to process the Hamiltonian...
+2024-12-07 07:37:14,189 - INFO - number of supporting files: 2
+2024-12-07 07:37:14,189 - INFO - supporting data file UUID: 8ab023ed-7cdf-49e6-87d9-369a13f2ac82.
+2024-12-07 07:37:14,189 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz.
+2024-12-07 07:37:14,189 - INFO - assuming fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz is an FCIDUMP file.
+2024-12-07 07:37:14,200 - INFO - number of entries in Hamiltonian_features.csv:  193
+2024-12-07 07:37:14,201 - INFO - instance_data_object_uuid 8ab023ed-7cdf-49e6-87d9-369a13f2ac82 is already in the feature database.  Skipping it!
+2024-12-07 07:37:14,201 - INFO - supporting data file UUID: 46053168-a236-4e18-a305-965bdce3e019.
+2024-12-07 07:37:14,201 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk.
+2024-12-07 07:37:14,201 - INFO - assuming h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 07:37:14,201 - INFO - task UUID: c5ef4702-fc8d-4168-b594-8d5872fdb523...
+2024-12-07 07:37:14,202 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 07:37:14,202 - INFO - attempting to process the Hamiltonian...
+2024-12-07 07:37:14,202 - INFO - number of supporting files: 2
+2024-12-07 07:37:14,202 - INFO - supporting data file UUID: 6fdfd37c-a5dc-4481-b08e-87dcfec8a4de.
+2024-12-07 07:37:14,202 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_c_n_cc-pVTZ.6fdfd37c-a5dc-4481-b08e-87dcfec8a4de.gz.
+2024-12-07 07:37:14,202 - INFO - assuming fcidump.h_c_n_cc-pVTZ.6fdfd37c-a5dc-4481-b08e-87dcfec8a4de.gz is an FCIDUMP file.
+2024-12-07 07:37:14,213 - INFO - number of entries in Hamiltonian_features.csv:  193
+2024-12-07 07:37:14,214 - INFO - instance_data_object_uuid 6fdfd37c-a5dc-4481-b08e-87dcfec8a4de is already in the feature database.  Skipping it!
+2024-12-07 07:37:14,214 - INFO - supporting data file UUID: 6e127086-f92c-4ff5-ab61-7999670be0e7.
+2024-12-07 07:37:14,214 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_c_n_cc-pVTZ.6e127086-f92c-4ff5-ab61-7999670be0e7.chk.
+2024-12-07 07:37:14,214 - INFO - assuming h_c_n_cc-pVTZ.6e127086-f92c-4ff5-ab61-7999670be0e7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 07:37:14,214 - INFO - parsing ../problem_instances/problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json
+2024-12-07 07:37:14,214 - INFO - problem_instance UUID: c1e4c7dd-2dc4-4dd0-889d-fb34f602965a
+2024-12-07 07:37:14,214 - INFO - problem_instance short name: Ti_0
+2024-12-07 07:37:14,214 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-07 07:37:14,214 - INFO - task UUID: ab61c91a-68ea-401f-a3ad-392e83ee802e...
+2024-12-07 07:37:14,215 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 07:37:14,215 - INFO - attempting to process the Hamiltonian...
+2024-12-07 07:37:14,216 - INFO - number of supporting files: 2
+2024-12-07 07:37:14,216 - INFO - supporting data file UUID: cdae3a0c-d613-4375-ab65-7088244b54ef.
+2024-12-07 07:37:14,216 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti0_vdz.cdae3a0c-d613-4375-ab65-7088244b54ef.gz.
+2024-12-07 07:37:14,216 - INFO - assuming fcidump.Ti0_vdz.cdae3a0c-d613-4375-ab65-7088244b54ef.gz is an FCIDUMP file.
+2024-12-07 07:37:14,227 - INFO - number of entries in Hamiltonian_features.csv:  193
+2024-12-07 07:37:14,228 - INFO - instance_data_object_uuid cdae3a0c-d613-4375-ab65-7088244b54ef is already in the feature database.  Skipping it!
+2024-12-07 07:37:14,228 - INFO - supporting data file UUID: 83c3df6f-5621-477f-8fad-7bddcb60c363.
+2024-12-07 07:37:14,228 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Ti0_vdz.83c3df6f-5621-477f-8fad-7bddcb60c363.chk.
+2024-12-07 07:37:14,228 - INFO - assuming Ti0_vdz.83c3df6f-5621-477f-8fad-7bddcb60c363.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 07:37:14,228 - INFO - task UUID: 0c023ffe-8453-4f5f-b29e-7863589fb191...
+2024-12-07 07:37:14,229 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 07:37:14,229 - INFO - attempting to process the Hamiltonian...
+2024-12-07 07:37:14,229 - INFO - number of supporting files: 2
+2024-12-07 07:37:14,229 - INFO - supporting data file UUID: 7766bf7c-05db-4294-b125-6f0110aa9407.
+2024-12-07 07:37:14,229 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti0_vtz.7766bf7c-05db-4294-b125-6f0110aa9407.gz.
+2024-12-07 07:37:14,229 - INFO - assuming fcidump.Ti0_vtz.7766bf7c-05db-4294-b125-6f0110aa9407.gz is an FCIDUMP file.
+2024-12-07 07:37:14,241 - INFO - number of entries in Hamiltonian_features.csv:  193
+2024-12-07 07:37:14,242 - INFO - did NOT find instance_data_object_uuid 7766bf7c-05db-4294-b125-6f0110aa9407 in database.
+2024-12-07 07:37:14,242 - INFO - Processing instance_data_object_uuid 7766bf7c-05db-4294-b125-6f0110aa9407 ...
+2024-12-07 07:37:14,242 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti0_vtz.7766bf7c-05db-4294-b125-6f0110aa9407.gz...
+2024-12-07 07:37:14,246 - INFO - Connected (version 2.0, client 0)
+2024-12-07 07:37:14,753 - INFO - Authentication (publickey) successful!
+2024-12-07 07:37:14,770 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-07 07:37:47,469 - INFO - [chan 0] sftp session closed.
+2024-12-07 07:37:47,469 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-07 07:37:47,469 - INFO - decompressing file fcidump.Ti0_vtz.7766bf7c-05db-4294-b125-6f0110aa9407.gz...
+2024-12-07 07:37:49,705 - INFO - this script has been running for 69.52 hours.
+2024-12-07 07:37:49,705 - INFO - ===============================================
+2024-12-07 07:37:49,705 - INFO - calculating Hamiltonian features...
+2024-12-07 07:37:49,705 - INFO - reading data from fcidump.Ti0_vtz.7766bf7c-05db-4294-b125-6f0110aa9407
+2024-12-07 07:38:08,738 - INFO - finished reading FCIDUMP data.
+2024-12-07 07:38:08,738 - INFO - data['NORB']: 88
+2024-12-07 07:38:08,738 - INFO - len(data['H1']): 88
+2024-12-07 07:38:08,738 - INFO - ao2mo.restore...
+2024-12-07 07:38:08,859 - INFO - done.
+2024-12-07 07:38:08,859 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-07 07:38:08,859 - INFO - done.
+2024-12-07 07:38:08,859 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-07 09:55:53,429 - INFO - done.
+2024-12-07 09:55:53,429 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-07 10:07:40,640 - INFO - done.
+2024-12-07 10:07:40,640 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-07 10:09:05,101 - INFO - done.
+2024-12-07 10:09:05,101 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-07 10:09:21,549 - INFO - done.
+2024-12-07 10:09:21,549 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-07 10:09:21,550 - INFO - done.
+2024-12-07 10:09:21,550 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-07 10:09:21,550 - INFO - done.
+2024-12-07 10:09:28,477 - INFO - Hamiltonian features calculation run time (seconds): 9098.772117
+2024-12-07 10:09:28,477 - INFO - wrote df_eigs to file: df_eigs.7766bf7c-05db-4294-b125-6f0110aa9407.bin
+2024-12-07 10:09:28,477 - INFO - deleting file fcidump.Ti0_vtz.7766bf7c-05db-4294-b125-6f0110aa9407.
+2024-12-07 10:09:28,528 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-07 10:09:28,535 - INFO - this script has been running for 72.05 hours.
+2024-12-07 10:09:28,535 - INFO - supporting data file UUID: 0eb3da83-59f1-46f9-9704-11784014a6c2.
+2024-12-07 10:09:28,535 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Ti0_vtz.0eb3da83-59f1-46f9-9704-11784014a6c2.chk.
+2024-12-07 10:09:28,535 - INFO - assuming Ti0_vtz.0eb3da83-59f1-46f9-9704-11784014a6c2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 10:09:28,535 - INFO - parsing ../problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json
+2024-12-07 10:09:28,536 - INFO - problem_instance UUID: 674b572a-3d6d-4418-8cc2-4755d90367ee
+2024-12-07 10:09:28,536 - INFO - problem_instance short name: h3_c_s_h_0
+2024-12-07 10:09:28,536 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-07 10:09:28,536 - INFO - task UUID: ff159145-fd97-486b-bf16-fc766b362ea3...
+2024-12-07 10:09:28,537 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 10:09:28,537 - INFO - attempting to process the Hamiltonian...
+2024-12-07 10:09:28,537 - INFO - number of supporting files: 2
+2024-12-07 10:09:28,537 - INFO - supporting data file UUID: 65a71ea2-097e-472c-b96a-13ddf6a0962c.
+2024-12-07 10:09:28,537 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h3_c_s_h_cc-pVDZ.65a71ea2-097e-472c-b96a-13ddf6a0962c.gz.
+2024-12-07 10:09:28,538 - INFO - assuming fcidump.h3_c_s_h_cc-pVDZ.65a71ea2-097e-472c-b96a-13ddf6a0962c.gz is an FCIDUMP file.
+2024-12-07 10:09:28,550 - INFO - number of entries in Hamiltonian_features.csv:  194
+2024-12-07 10:09:28,550 - INFO - instance_data_object_uuid 65a71ea2-097e-472c-b96a-13ddf6a0962c is already in the feature database.  Skipping it!
+2024-12-07 10:09:28,550 - INFO - supporting data file UUID: 2286fa4e-2324-4f1f-990e-6b397286e4d2.
+2024-12-07 10:09:28,550 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h3_c_s_h_cc-pVDZ.2286fa4e-2324-4f1f-990e-6b397286e4d2.chk.
+2024-12-07 10:09:28,550 - INFO - assuming h3_c_s_h_cc-pVDZ.2286fa4e-2324-4f1f-990e-6b397286e4d2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 10:09:28,550 - INFO - parsing ../problem_instances/problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json
+2024-12-07 10:09:28,550 - INFO - problem_instance UUID: ea2e13c5-6d80-466e-bd6b-6289e10ed82b
+2024-12-07 10:09:28,550 - INFO - problem_instance short name: h_o_cl_0
+2024-12-07 10:09:28,550 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-07 10:09:28,550 - INFO - task UUID: bd44e482-057d-42c3-a052-cbd952fa8025...
+2024-12-07 10:09:28,551 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 10:09:28,552 - INFO - attempting to process the Hamiltonian...
+2024-12-07 10:09:28,552 - INFO - number of supporting files: 2
+2024-12-07 10:09:28,552 - INFO - supporting data file UUID: 95dec49b-7d4e-4889-9e31-97e21db7b329.
+2024-12-07 10:09:28,552 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz.
+2024-12-07 10:09:28,552 - INFO - assuming fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz is an FCIDUMP file.
+2024-12-07 10:09:28,563 - INFO - number of entries in Hamiltonian_features.csv:  194
+2024-12-07 10:09:28,564 - INFO - instance_data_object_uuid 95dec49b-7d4e-4889-9e31-97e21db7b329 is already in the feature database.  Skipping it!
+2024-12-07 10:09:28,564 - INFO - supporting data file UUID: aa593c42-1dff-4302-b3f6-85eb6945f108.
+2024-12-07 10:09:28,564 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk.
+2024-12-07 10:09:28,564 - INFO - assuming h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 10:09:28,564 - INFO - task UUID: fea4b4a2-64a1-45c3-a760-83aec702bdca...
+2024-12-07 10:09:28,565 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 10:09:28,565 - INFO - attempting to process the Hamiltonian...
+2024-12-07 10:09:28,565 - INFO - number of supporting files: 2
+2024-12-07 10:09:28,565 - INFO - supporting data file UUID: e8ed1ee4-2780-4978-8d21-d1a23a30ae8d.
+2024-12-07 10:09:28,565 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_o_cl_cc-pVTZ.e8ed1ee4-2780-4978-8d21-d1a23a30ae8d.gz.
+2024-12-07 10:09:28,565 - INFO - assuming fcidump.h_o_cl_cc-pVTZ.e8ed1ee4-2780-4978-8d21-d1a23a30ae8d.gz is an FCIDUMP file.
+2024-12-07 10:09:28,577 - INFO - number of entries in Hamiltonian_features.csv:  194
+2024-12-07 10:09:28,577 - INFO - instance_data_object_uuid e8ed1ee4-2780-4978-8d21-d1a23a30ae8d is already in the feature database.  Skipping it!
+2024-12-07 10:09:28,577 - INFO - supporting data file UUID: 3f652fb4-0324-46c1-ae9a-d69ed4da1756.
+2024-12-07 10:09:28,577 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_o_cl_cc-pVTZ.3f652fb4-0324-46c1-ae9a-d69ed4da1756.chk.
+2024-12-07 10:09:28,577 - INFO - assuming h_o_cl_cc-pVTZ.3f652fb4-0324-46c1-ae9a-d69ed4da1756.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 10:09:28,577 - INFO - parsing ../problem_instances/problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json
+2024-12-07 10:09:28,577 - INFO - problem_instance UUID: e0f6ed02-6502-454b-bf2c-e7994e0510f4
+2024-12-07 10:09:28,577 - INFO - problem_instance short name: c_h4_0
+2024-12-07 10:09:28,577 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-07 10:09:28,577 - INFO - task UUID: 443371ce-c80d-450d-b281-ac1c4d5ecc4d...
+2024-12-07 10:09:28,579 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 10:09:28,579 - INFO - attempting to process the Hamiltonian...
+2024-12-07 10:09:28,579 - INFO - number of supporting files: 2
+2024-12-07 10:09:28,579 - INFO - supporting data file UUID: a7321b5d-4730-4ace-9ff8-734ec07f3fef.
+2024-12-07 10:09:28,579 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz.
+2024-12-07 10:09:28,579 - INFO - assuming fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz is an FCIDUMP file.
+2024-12-07 10:09:28,590 - INFO - number of entries in Hamiltonian_features.csv:  194
+2024-12-07 10:09:28,591 - INFO - instance_data_object_uuid a7321b5d-4730-4ace-9ff8-734ec07f3fef is already in the feature database.  Skipping it!
+2024-12-07 10:09:28,591 - INFO - supporting data file UUID: 02b1e2b3-66f7-4004-9f27-94d407ab51e1.
+2024-12-07 10:09:28,591 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk.
+2024-12-07 10:09:28,591 - INFO - assuming c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 10:09:28,591 - INFO - task UUID: f936469c-1d1e-4295-a006-84a778c1714c...
+2024-12-07 10:09:28,592 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 10:09:28,592 - INFO - attempting to process the Hamiltonian...
+2024-12-07 10:09:28,592 - INFO - number of supporting files: 2
+2024-12-07 10:09:28,592 - INFO - supporting data file UUID: 47a5eadf-e31e-4c38-983f-8c75460463ea.
+2024-12-07 10:09:28,592 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h4_cc-pVTZ.47a5eadf-e31e-4c38-983f-8c75460463ea.gz.
+2024-12-07 10:09:28,592 - INFO - assuming fcidump.c_h4_cc-pVTZ.47a5eadf-e31e-4c38-983f-8c75460463ea.gz is an FCIDUMP file.
+2024-12-07 10:09:28,604 - INFO - number of entries in Hamiltonian_features.csv:  194
+2024-12-07 10:09:28,605 - INFO - did NOT find instance_data_object_uuid 47a5eadf-e31e-4c38-983f-8c75460463ea in database.
+2024-12-07 10:09:28,605 - INFO - Processing instance_data_object_uuid 47a5eadf-e31e-4c38-983f-8c75460463ea ...
+2024-12-07 10:09:28,605 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h4_cc-pVTZ.47a5eadf-e31e-4c38-983f-8c75460463ea.gz...
+2024-12-07 10:09:28,610 - INFO - Connected (version 2.0, client 0)
+2024-12-07 10:09:29,115 - INFO - Authentication (publickey) successful!
+2024-12-07 10:09:29,131 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-07 10:10:40,399 - INFO - [chan 0] sftp session closed.
+2024-12-07 10:10:40,399 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-07 10:10:40,399 - INFO - decompressing file fcidump.c_h4_cc-pVTZ.47a5eadf-e31e-4c38-983f-8c75460463ea.gz...
+2024-12-07 10:10:43,780 - INFO - this script has been running for 72.07 hours.
+2024-12-07 10:10:43,780 - INFO - ===============================================
+2024-12-07 10:10:43,780 - INFO - calculating Hamiltonian features...
+2024-12-07 10:10:43,780 - INFO - reading data from fcidump.c_h4_cc-pVTZ.47a5eadf-e31e-4c38-983f-8c75460463ea
+2024-12-07 10:11:12,955 - INFO - finished reading FCIDUMP data.
+2024-12-07 10:11:12,955 - INFO - data['NORB']: 86
+2024-12-07 10:11:12,956 - INFO - len(data['H1']): 86
+2024-12-07 10:11:12,956 - INFO - ao2mo.restore...
+2024-12-07 10:11:13,063 - INFO - done.
+2024-12-07 10:11:13,063 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-07 10:11:13,063 - INFO - done.
+2024-12-07 10:11:13,063 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-07 13:40:44,940 - INFO - done.
+2024-12-07 13:40:44,940 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-07 14:03:02,809 - INFO - done.
+2024-12-07 14:03:02,809 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-07 14:05:48,726 - INFO - done.
+2024-12-07 14:05:48,726 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-07 14:06:02,767 - INFO - done.
+2024-12-07 14:06:02,767 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-07 14:06:02,767 - INFO - done.
+2024-12-07 14:06:02,767 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-07 14:06:02,768 - INFO - done.
+2024-12-07 14:06:15,179 - INFO - Hamiltonian features calculation run time (seconds): 14131.398243
+2024-12-07 14:06:15,179 - INFO - wrote df_eigs to file: df_eigs.47a5eadf-e31e-4c38-983f-8c75460463ea.bin
+2024-12-07 14:06:15,179 - INFO - deleting file fcidump.c_h4_cc-pVTZ.47a5eadf-e31e-4c38-983f-8c75460463ea.
+2024-12-07 14:06:15,263 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-07 14:06:15,265 - INFO - this script has been running for 76.00 hours.
+2024-12-07 14:06:15,265 - INFO - supporting data file UUID: 6e2fb98f-f4d8-47c9-a4f4-496999541f0d.
+2024-12-07 14:06:15,265 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h4_cc-pVTZ.6e2fb98f-f4d8-47c9-a4f4-496999541f0d.chk.
+2024-12-07 14:06:15,265 - INFO - assuming c_h4_cc-pVTZ.6e2fb98f-f4d8-47c9-a4f4-496999541f0d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 14:06:15,265 - INFO - parsing ../problem_instances/problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json
+2024-12-07 14:06:15,265 - INFO - problem_instance UUID: 162f41da-af43-427c-a8bc-ae9fa97ace95
+2024-12-07 14:06:15,265 - INFO - problem_instance short name: O_0
+2024-12-07 14:06:15,265 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-07 14:06:15,265 - INFO - task UUID: 402d5237-16a3-4eb8-8bd4-5dcf2cb14c36...
+2024-12-07 14:06:15,267 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 14:06:15,267 - INFO - attempting to process the Hamiltonian...
+2024-12-07 14:06:15,267 - INFO - number of supporting files: 2
+2024-12-07 14:06:15,267 - INFO - supporting data file UUID: c3e26bde-f8e2-4e34-a833-9176dc6c5d58.
+2024-12-07 14:06:15,267 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz.
+2024-12-07 14:06:15,267 - INFO - assuming fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz is an FCIDUMP file.
+2024-12-07 14:06:15,279 - INFO - number of entries in Hamiltonian_features.csv:  195
+2024-12-07 14:06:15,279 - INFO - instance_data_object_uuid c3e26bde-f8e2-4e34-a833-9176dc6c5d58 is already in the feature database.  Skipping it!
+2024-12-07 14:06:15,279 - INFO - supporting data file UUID: ea4019d6-415e-4efd-8627-d973327ce19e.
+2024-12-07 14:06:15,280 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk.
+2024-12-07 14:06:15,280 - INFO - assuming O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 14:06:15,280 - INFO - task UUID: b4e88a1e-f05f-4ff7-bd91-b24a5073c6ca...
+2024-12-07 14:06:15,281 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 14:06:15,281 - INFO - attempting to process the Hamiltonian...
+2024-12-07 14:06:15,281 - INFO - number of supporting files: 2
+2024-12-07 14:06:15,281 - INFO - supporting data file UUID: 31ade416-8bd1-4671-953c-c62f281cd96d.
+2024-12-07 14:06:15,281 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vqz.31ade416-8bd1-4671-953c-c62f281cd96d.gz.
+2024-12-07 14:06:15,281 - INFO - assuming fcidump.O0_vqz.31ade416-8bd1-4671-953c-c62f281cd96d.gz is an FCIDUMP file.
+2024-12-07 14:06:15,293 - INFO - number of entries in Hamiltonian_features.csv:  195
+2024-12-07 14:06:15,293 - INFO - instance_data_object_uuid 31ade416-8bd1-4671-953c-c62f281cd96d is already in the feature database.  Skipping it!
+2024-12-07 14:06:15,293 - INFO - supporting data file UUID: 2b1cc7fa-5247-4518-8fdb-3e467de4c483.
+2024-12-07 14:06:15,294 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vqz.2b1cc7fa-5247-4518-8fdb-3e467de4c483.chk.
+2024-12-07 14:06:15,294 - INFO - assuming O0_vqz.2b1cc7fa-5247-4518-8fdb-3e467de4c483.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 14:06:15,294 - INFO - task UUID: 85a3a8d6-f2c7-458c-bbc3-25fd76d9afc0...
+2024-12-07 14:06:15,295 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 14:06:15,295 - INFO - attempting to process the Hamiltonian...
+2024-12-07 14:06:15,295 - INFO - number of supporting files: 2
+2024-12-07 14:06:15,295 - INFO - supporting data file UUID: 1661aaae-621a-430d-990a-bcbbbe270dfb.
+2024-12-07 14:06:15,295 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.gz.
+2024-12-07 14:06:15,295 - INFO - assuming fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.gz is an FCIDUMP file.
+2024-12-07 14:06:15,307 - INFO - number of entries in Hamiltonian_features.csv:  195
+2024-12-07 14:06:15,307 - INFO - instance_data_object_uuid 1661aaae-621a-430d-990a-bcbbbe270dfb is already in the feature database.  Skipping it!
+2024-12-07 14:06:15,307 - INFO - supporting data file UUID: dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.
+2024-12-07 14:06:15,307 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vtz.dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.chk.
+2024-12-07 14:06:15,307 - INFO - assuming O0_vtz.dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 14:06:15,308 - INFO - parsing ../problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json
+2024-12-07 14:06:15,308 - INFO - problem_instance UUID: 0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57
+2024-12-07 14:06:15,308 - INFO - problem_instance short name: p_h3_0
+2024-12-07 14:06:15,308 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-07 14:06:15,308 - INFO - task UUID: af399f2b-a4f8-4fec-aca2-7c126ed989a5...
+2024-12-07 14:06:15,309 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 14:06:15,309 - INFO - attempting to process the Hamiltonian...
+2024-12-07 14:06:15,309 - INFO - number of supporting files: 2
+2024-12-07 14:06:15,309 - INFO - supporting data file UUID: 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.
+2024-12-07 14:06:15,309 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz.
+2024-12-07 14:06:15,309 - INFO - assuming fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz is an FCIDUMP file.
+2024-12-07 14:06:15,321 - INFO - number of entries in Hamiltonian_features.csv:  195
+2024-12-07 14:06:15,321 - INFO - instance_data_object_uuid 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1 is already in the feature database.  Skipping it!
+2024-12-07 14:06:15,322 - INFO - supporting data file UUID: e7dafb07-2975-4414-9924-2f8037778aee.
+2024-12-07 14:06:15,322 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk.
+2024-12-07 14:06:15,322 - INFO - assuming p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 14:06:15,322 - INFO - task UUID: 819ff18a-5aad-46df-83ef-bd209e44936b...
+2024-12-07 14:06:15,323 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 14:06:15,323 - INFO - attempting to process the Hamiltonian...
+2024-12-07 14:06:15,323 - INFO - number of supporting files: 2
+2024-12-07 14:06:15,323 - INFO - supporting data file UUID: 2b73f8d0-08fe-4cca-9e8a-cda5d21f4761.
+2024-12-07 14:06:15,323 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p_h3_cc-pVTZ.2b73f8d0-08fe-4cca-9e8a-cda5d21f4761.gz.
+2024-12-07 14:06:15,323 - INFO - assuming fcidump.p_h3_cc-pVTZ.2b73f8d0-08fe-4cca-9e8a-cda5d21f4761.gz is an FCIDUMP file.
+2024-12-07 14:06:15,335 - INFO - number of entries in Hamiltonian_features.csv:  195
+2024-12-07 14:06:15,335 - INFO - instance_data_object_uuid 2b73f8d0-08fe-4cca-9e8a-cda5d21f4761 is already in the feature database.  Skipping it!
+2024-12-07 14:06:15,335 - INFO - supporting data file UUID: b8c794eb-a077-4227-9777-80462e7beefd.
+2024-12-07 14:06:15,335 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p_h3_cc-pVTZ.b8c794eb-a077-4227-9777-80462e7beefd.chk.
+2024-12-07 14:06:15,336 - INFO - assuming p_h3_cc-pVTZ.b8c794eb-a077-4227-9777-80462e7beefd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 14:06:15,336 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
+2024-12-07 14:06:15,336 - INFO - problem_instance UUID: 3aaf0bb4-b412-4746-922a-c380b4024d00
+2024-12-07 14:06:15,336 - INFO - problem_instance short name: planted_solution_0007
+2024-12-07 14:06:15,336 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-07 14:06:15,336 - INFO - task UUID: d3c058ec-9b13-4a9a-aba0-d3f19091c47b...
+2024-12-07 14:06:15,337 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 14:06:15,337 - INFO - attempting to process the Hamiltonian...
+2024-12-07 14:06:15,337 - INFO - number of supporting files: 1
+2024-12-07 14:06:15,337 - INFO - supporting data file UUID: c594d63e-29c7-462a-b385-f70c6d7d8350.
+2024-12-07 14:06:15,337 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz.
+2024-12-07 14:06:15,337 - INFO - assuming fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz is an FCIDUMP file.
+2024-12-07 14:06:15,349 - INFO - number of entries in Hamiltonian_features.csv:  195
+2024-12-07 14:06:15,350 - INFO - instance_data_object_uuid c594d63e-29c7-462a-b385-f70c6d7d8350 is already in the feature database.  Skipping it!
+2024-12-07 14:06:15,350 - INFO - parsing ../problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json
+2024-12-07 14:06:15,350 - INFO - problem_instance UUID: a0a07bfe-aac2-4d61-9425-009953899b3b
+2024-12-07 14:06:15,350 - INFO - problem_instance short name: si_h2_singlet_0
+2024-12-07 14:06:15,350 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-07 14:06:15,350 - INFO - task UUID: 240f7830-f4e1-4301-b0af-ab8936851796...
+2024-12-07 14:06:15,351 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 14:06:15,352 - INFO - attempting to process the Hamiltonian...
+2024-12-07 14:06:15,352 - INFO - number of supporting files: 2
+2024-12-07 14:06:15,352 - INFO - supporting data file UUID: 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.
+2024-12-07 14:06:15,352 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz.
+2024-12-07 14:06:15,352 - INFO - assuming fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz is an FCIDUMP file.
+2024-12-07 14:06:15,364 - INFO - number of entries in Hamiltonian_features.csv:  195
+2024-12-07 14:06:15,364 - INFO - instance_data_object_uuid 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d is already in the feature database.  Skipping it!
+2024-12-07 14:06:15,364 - INFO - supporting data file UUID: d08c3329-01e1-46ce-b57b-25dfe315271e.
+2024-12-07 14:06:15,364 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk.
+2024-12-07 14:06:15,364 - INFO - assuming si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 14:06:15,364 - INFO - task UUID: 50de76ad-110a-4c09-836a-64cc60c87f9a...
+2024-12-07 14:06:15,365 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 14:06:15,365 - INFO - number of orbitals:  119
+2024-12-07 14:06:15,365 - INFO - too many orbitals!  we are only considering max_num_orbitals 90.
+2024-12-07 14:06:15,366 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-07 14:06:15,366 - INFO - moving on ...
+2024-12-07 14:06:15,366 - INFO - task UUID: 5e1dcd34-1373-4f34-b9df-d738a8cf4db6...
+2024-12-07 14:06:15,366 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 14:06:15,367 - INFO - attempting to process the Hamiltonian...
+2024-12-07 14:06:15,367 - INFO - number of supporting files: 2
+2024-12-07 14:06:15,367 - INFO - supporting data file UUID: 0534fd24-c760-462e-b288-c3ea9fe721c8.
+2024-12-07 14:06:15,367 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVTZ.0534fd24-c760-462e-b288-c3ea9fe721c8.gz.
+2024-12-07 14:06:15,367 - INFO - assuming fcidump.si_h2_singlet_cc-pVTZ.0534fd24-c760-462e-b288-c3ea9fe721c8.gz is an FCIDUMP file.
+2024-12-07 14:06:15,378 - INFO - number of entries in Hamiltonian_features.csv:  195
+2024-12-07 14:06:15,378 - INFO - instance_data_object_uuid 0534fd24-c760-462e-b288-c3ea9fe721c8 is already in the feature database.  Skipping it!
+2024-12-07 14:06:15,378 - INFO - supporting data file UUID: fd38acc2-879f-4343-9948-f08f6e83f44c.
+2024-12-07 14:06:15,379 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVTZ.fd38acc2-879f-4343-9948-f08f6e83f44c.chk.
+2024-12-07 14:06:15,379 - INFO - assuming si_h2_singlet_cc-pVTZ.fd38acc2-879f-4343-9948-f08f6e83f44c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 14:06:15,379 - INFO - parsing ../problem_instances/problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json
+2024-12-07 14:06:15,379 - INFO - problem_instance UUID: 18e1973e-d6cf-48d6-9ca4-c1af21ff7c98
+2024-12-07 14:06:15,379 - INFO - problem_instance short name: V_1
+2024-12-07 14:06:15,379 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-07 14:06:15,379 - INFO - task UUID: 6d0f8edd-507f-43d5-9960-9ad49532ee42...
+2024-12-07 14:06:15,380 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 14:06:15,380 - INFO - attempting to process the Hamiltonian...
+2024-12-07 14:06:15,380 - INFO - number of supporting files: 2
+2024-12-07 14:06:15,380 - INFO - supporting data file UUID: cf7aa422-2b82-4d7c-a031-8923e1fc8a41.
+2024-12-07 14:06:15,380 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V1_vdz.cf7aa422-2b82-4d7c-a031-8923e1fc8a41.gz.
+2024-12-07 14:06:15,380 - INFO - assuming fcidump.V1_vdz.cf7aa422-2b82-4d7c-a031-8923e1fc8a41.gz is an FCIDUMP file.
+2024-12-07 14:06:15,391 - INFO - number of entries in Hamiltonian_features.csv:  195
+2024-12-07 14:06:15,392 - INFO - instance_data_object_uuid cf7aa422-2b82-4d7c-a031-8923e1fc8a41 is already in the feature database.  Skipping it!
+2024-12-07 14:06:15,392 - INFO - supporting data file UUID: 722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.
+2024-12-07 14:06:15,392 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/V1_vdz.722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.chk.
+2024-12-07 14:06:15,392 - INFO - assuming V1_vdz.722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 14:06:15,392 - INFO - task UUID: 106deaf8-422f-4e06-bf25-6191abd6eecf...
+2024-12-07 14:06:15,393 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 14:06:15,394 - INFO - attempting to process the Hamiltonian...
+2024-12-07 14:06:15,394 - INFO - number of supporting files: 2
+2024-12-07 14:06:15,394 - INFO - supporting data file UUID: 1ddf0c08-d7f1-48b7-8c85-c7e50997c771.
+2024-12-07 14:06:15,394 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V1_vtz.1ddf0c08-d7f1-48b7-8c85-c7e50997c771.gz.
+2024-12-07 14:06:15,394 - INFO - assuming fcidump.V1_vtz.1ddf0c08-d7f1-48b7-8c85-c7e50997c771.gz is an FCIDUMP file.
+2024-12-07 14:06:15,406 - INFO - number of entries in Hamiltonian_features.csv:  195
+2024-12-07 14:06:15,406 - INFO - did NOT find instance_data_object_uuid 1ddf0c08-d7f1-48b7-8c85-c7e50997c771 in database.
+2024-12-07 14:06:15,406 - INFO - Processing instance_data_object_uuid 1ddf0c08-d7f1-48b7-8c85-c7e50997c771 ...
+2024-12-07 14:06:15,406 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V1_vtz.1ddf0c08-d7f1-48b7-8c85-c7e50997c771.gz...
+2024-12-07 14:06:15,411 - INFO - Connected (version 2.0, client 0)
+2024-12-07 14:06:15,921 - INFO - Authentication (publickey) successful!
+2024-12-07 14:06:15,934 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-07 14:06:40,993 - INFO - [chan 0] sftp session closed.
+2024-12-07 14:06:40,994 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-07 14:06:40,994 - INFO - decompressing file fcidump.V1_vtz.1ddf0c08-d7f1-48b7-8c85-c7e50997c771.gz...
+2024-12-07 14:06:42,928 - INFO - this script has been running for 76.00 hours.
+2024-12-07 14:06:42,929 - INFO - ===============================================
+2024-12-07 14:06:42,929 - INFO - calculating Hamiltonian features...
+2024-12-07 14:06:42,929 - INFO - reading data from fcidump.V1_vtz.1ddf0c08-d7f1-48b7-8c85-c7e50997c771
+2024-12-07 14:06:59,041 - INFO - finished reading FCIDUMP data.
+2024-12-07 14:06:59,041 - INFO - data['NORB']: 88
+2024-12-07 14:06:59,041 - INFO - len(data['H1']): 88
+2024-12-07 14:06:59,041 - INFO - ao2mo.restore...
+2024-12-07 14:06:59,164 - INFO - done.
+2024-12-07 14:06:59,165 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-07 14:06:59,165 - INFO - done.
+2024-12-07 14:06:59,165 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-07 16:01:28,471 - INFO - done.
+2024-12-07 16:01:28,471 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-07 16:13:02,045 - INFO - done.
+2024-12-07 16:13:02,045 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-07 16:14:20,579 - INFO - done.
+2024-12-07 16:14:20,579 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-07 16:14:36,116 - INFO - done.
+2024-12-07 16:14:36,116 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-07 16:14:36,117 - INFO - done.
+2024-12-07 16:14:36,117 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-07 16:14:36,117 - INFO - done.
+2024-12-07 16:14:42,911 - INFO - Hamiltonian features calculation run time (seconds): 7679.982669
+2024-12-07 16:14:42,912 - INFO - wrote df_eigs to file: df_eigs.1ddf0c08-d7f1-48b7-8c85-c7e50997c771.bin
+2024-12-07 16:14:42,912 - INFO - deleting file fcidump.V1_vtz.1ddf0c08-d7f1-48b7-8c85-c7e50997c771.
+2024-12-07 16:14:42,951 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-07 16:14:42,958 - INFO - this script has been running for 78.14 hours.
+2024-12-07 16:14:42,958 - INFO - supporting data file UUID: 0eb8a149-4609-4453-8dab-44e04a701ba1.
+2024-12-07 16:14:42,958 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/V1_vtz.0eb8a149-4609-4453-8dab-44e04a701ba1.chk.
+2024-12-07 16:14:42,958 - INFO - assuming V1_vtz.0eb8a149-4609-4453-8dab-44e04a701ba1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 16:14:42,958 - INFO - parsing ../problem_instances/problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json
+2024-12-07 16:14:42,958 - INFO - problem_instance UUID: 5524b5e5-adba-4322-9808-69e75e4335b2
+2024-12-07 16:14:42,958 - INFO - problem_instance short name: h3_c_o_h_0
+2024-12-07 16:14:42,958 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-07 16:14:42,958 - INFO - task UUID: fc3586af-0290-4a4a-81e1-422a1d331a09...
+2024-12-07 16:14:42,960 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 16:14:42,960 - INFO - attempting to process the Hamiltonian...
+2024-12-07 16:14:42,960 - INFO - number of supporting files: 2
+2024-12-07 16:14:42,960 - INFO - supporting data file UUID: 26a32758-4c43-4add-a12e-7273b2ddfd0e.
+2024-12-07 16:14:42,960 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h3_c_o_h_cc-pVDZ.26a32758-4c43-4add-a12e-7273b2ddfd0e.gz.
+2024-12-07 16:14:42,960 - INFO - assuming fcidump.h3_c_o_h_cc-pVDZ.26a32758-4c43-4add-a12e-7273b2ddfd0e.gz is an FCIDUMP file.
+2024-12-07 16:14:42,971 - INFO - number of entries in Hamiltonian_features.csv:  196
+2024-12-07 16:14:42,971 - INFO - instance_data_object_uuid 26a32758-4c43-4add-a12e-7273b2ddfd0e is already in the feature database.  Skipping it!
+2024-12-07 16:14:42,971 - INFO - supporting data file UUID: fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.
+2024-12-07 16:14:42,971 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h3_c_o_h_cc-pVDZ.fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.chk.
+2024-12-07 16:14:42,971 - INFO - assuming h3_c_o_h_cc-pVDZ.fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 16:14:42,971 - INFO - task UUID: 7ecc9a42-2b18-4179-81ec-583598fa579b...
+2024-12-07 16:14:42,972 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 16:14:42,972 - INFO - number of orbitals:  116
+2024-12-07 16:14:42,972 - INFO - too many orbitals!  we are only considering max_num_orbitals 90.
+2024-12-07 16:14:42,972 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-07 16:14:42,972 - INFO - moving on ...
+2024-12-07 16:14:42,972 - INFO - parsing ../problem_instances/problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json
+2024-12-07 16:14:42,972 - INFO - problem_instance UUID: f1a6b508-75e8-4afb-9c81-fc61af11b523
+2024-12-07 16:14:42,973 - INFO - problem_instance short name: n2_h4_0
+2024-12-07 16:14:42,973 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-07 16:14:42,973 - INFO - task UUID: 828c931b-4d5a-486e-ba26-abb293c1ccef...
+2024-12-07 16:14:42,974 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 16:14:42,974 - INFO - attempting to process the Hamiltonian...
+2024-12-07 16:14:42,974 - INFO - number of supporting files: 2
+2024-12-07 16:14:42,974 - INFO - supporting data file UUID: aba33661-3ce8-4f28-824f-e98244906d94.
+2024-12-07 16:14:42,974 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_h4_cc-pVDZ.aba33661-3ce8-4f28-824f-e98244906d94.gz.
+2024-12-07 16:14:42,974 - INFO - assuming fcidump.n2_h4_cc-pVDZ.aba33661-3ce8-4f28-824f-e98244906d94.gz is an FCIDUMP file.
+2024-12-07 16:14:42,984 - INFO - number of entries in Hamiltonian_features.csv:  196
+2024-12-07 16:14:42,984 - INFO - instance_data_object_uuid aba33661-3ce8-4f28-824f-e98244906d94 is already in the feature database.  Skipping it!
+2024-12-07 16:14:42,984 - INFO - supporting data file UUID: 93193d14-3f99-4495-bcf8-e60f9d863904.
+2024-12-07 16:14:42,984 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_h4_cc-pVDZ.93193d14-3f99-4495-bcf8-e60f9d863904.chk.
+2024-12-07 16:14:42,985 - INFO - assuming n2_h4_cc-pVDZ.93193d14-3f99-4495-bcf8-e60f9d863904.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 16:14:42,985 - INFO - parsing ../problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-07 16:14:42,985 - INFO - problem_instance UUID: 0e393c20-3915-42b9-a8aa-29bf53548269
+2024-12-07 16:14:42,985 - INFO - problem_instance short name: cl2_0
+2024-12-07 16:14:42,985 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-07 16:14:42,985 - INFO - task UUID: c01649e2-8c5c-4827-a037-1ede2159e558...
+2024-12-07 16:14:42,986 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 16:14:42,986 - INFO - attempting to process the Hamiltonian...
+2024-12-07 16:14:42,986 - INFO - number of supporting files: 2
+2024-12-07 16:14:42,986 - INFO - supporting data file UUID: 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.
+2024-12-07 16:14:42,986 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz.
+2024-12-07 16:14:42,986 - INFO - assuming fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz is an FCIDUMP file.
+2024-12-07 16:14:42,997 - INFO - number of entries in Hamiltonian_features.csv:  196
+2024-12-07 16:14:42,998 - INFO - instance_data_object_uuid 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52 is already in the feature database.  Skipping it!
+2024-12-07 16:14:42,998 - INFO - supporting data file UUID: 5277b7f4-854c-45a4-a98e-95db9b40c071.
+2024-12-07 16:14:42,998 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk.
+2024-12-07 16:14:42,998 - INFO - assuming cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 16:14:42,998 - INFO - task UUID: 214bb702-d7bc-4141-8cf3-f6979ba0f67a...
+2024-12-07 16:14:42,999 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 16:14:42,999 - INFO - number of orbitals:  118
+2024-12-07 16:14:42,999 - INFO - too many orbitals!  we are only considering max_num_orbitals 90.
+2024-12-07 16:14:42,999 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-07 16:14:42,999 - INFO - moving on ...
+2024-12-07 16:14:42,999 - INFO - task UUID: 35e4c771-0f4f-4413-b42f-132f1e606cb0...
+2024-12-07 16:14:43,000 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 16:14:43,000 - INFO - attempting to process the Hamiltonian...
+2024-12-07 16:14:43,000 - INFO - number of supporting files: 2
+2024-12-07 16:14:43,000 - INFO - supporting data file UUID: 781d0704-7a95-4183-9c50-cbdbd976884a.
+2024-12-07 16:14:43,000 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVTZ.781d0704-7a95-4183-9c50-cbdbd976884a.gz.
+2024-12-07 16:14:43,000 - INFO - assuming fcidump.cl2_cc-pVTZ.781d0704-7a95-4183-9c50-cbdbd976884a.gz is an FCIDUMP file.
+2024-12-07 16:14:43,010 - INFO - number of entries in Hamiltonian_features.csv:  196
+2024-12-07 16:14:43,010 - INFO - instance_data_object_uuid 781d0704-7a95-4183-9c50-cbdbd976884a is already in the feature database.  Skipping it!
+2024-12-07 16:14:43,010 - INFO - supporting data file UUID: 27d1c1c2-cd2f-4637-bb4c-b1535dff60a5.
+2024-12-07 16:14:43,010 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/cl2_cc-pVTZ.27d1c1c2-cd2f-4637-bb4c-b1535dff60a5.chk.
+2024-12-07 16:14:43,010 - INFO - assuming cl2_cc-pVTZ.27d1c1c2-cd2f-4637-bb4c-b1535dff60a5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 16:14:43,011 - INFO - parsing ../problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json
+2024-12-07 16:14:43,011 - INFO - problem_instance UUID: 3987b2dd-25bc-44e2-b516-dbc3f670a9c3
+2024-12-07 16:14:43,011 - INFO - problem_instance short name: c_o2_0
+2024-12-07 16:14:43,011 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-07 16:14:43,011 - INFO - task UUID: 615c9d78-2b84-4c7b-ab6b-ba05b188f50a...
+2024-12-07 16:14:43,012 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 16:14:43,012 - INFO - attempting to process the Hamiltonian...
+2024-12-07 16:14:43,012 - INFO - number of supporting files: 2
+2024-12-07 16:14:43,012 - INFO - supporting data file UUID: b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.
+2024-12-07 16:14:43,012 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz.
+2024-12-07 16:14:43,012 - INFO - assuming fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz is an FCIDUMP file.
+2024-12-07 16:14:43,022 - INFO - number of entries in Hamiltonian_features.csv:  196
+2024-12-07 16:14:43,022 - INFO - instance_data_object_uuid b45cfaee-dd16-4f80-963d-ab0f9cc4dab5 is already in the feature database.  Skipping it!
+2024-12-07 16:14:43,022 - INFO - supporting data file UUID: 6220544f-c707-41a9-ad9a-40ff8ecd9806.
+2024-12-07 16:14:43,022 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o2_cc-pVDZ.6220544f-c707-41a9-ad9a-40ff8ecd9806.chk.
+2024-12-07 16:14:43,022 - INFO - assuming c_o2_cc-pVDZ.6220544f-c707-41a9-ad9a-40ff8ecd9806.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 16:14:43,022 - INFO - task UUID: a091c1a1-bde2-4a83-bf58-5010f7a8e1d4...
+2024-12-07 16:14:43,023 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 16:14:43,023 - INFO - attempting to process the Hamiltonian...
+2024-12-07 16:14:43,024 - INFO - number of supporting files: 2
+2024-12-07 16:14:43,024 - INFO - supporting data file UUID: 0ffd2489-0b50-49b6-9e6e-7607f14102a9.
+2024-12-07 16:14:43,024 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o2_cc-pVTZ.0ffd2489-0b50-49b6-9e6e-7607f14102a9.gz.
+2024-12-07 16:14:43,024 - INFO - assuming fcidump.c_o2_cc-pVTZ.0ffd2489-0b50-49b6-9e6e-7607f14102a9.gz is an FCIDUMP file.
+2024-12-07 16:14:43,034 - INFO - number of entries in Hamiltonian_features.csv:  196
+2024-12-07 16:14:43,034 - INFO - did NOT find instance_data_object_uuid 0ffd2489-0b50-49b6-9e6e-7607f14102a9 in database.
+2024-12-07 16:14:43,034 - INFO - Processing instance_data_object_uuid 0ffd2489-0b50-49b6-9e6e-7607f14102a9 ...
+2024-12-07 16:14:43,034 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o2_cc-pVTZ.0ffd2489-0b50-49b6-9e6e-7607f14102a9.gz...
+2024-12-07 16:14:43,038 - INFO - Connected (version 2.0, client 0)
+2024-12-07 16:14:43,526 - INFO - Authentication (publickey) successful!
+2024-12-07 16:14:43,538 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-07 16:14:58,532 - INFO - [chan 0] sftp session closed.
+2024-12-07 16:14:58,532 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-07 16:14:58,532 - INFO - decompressing file fcidump.c_o2_cc-pVTZ.0ffd2489-0b50-49b6-9e6e-7607f14102a9.gz...
+2024-12-07 16:14:59,921 - INFO - this script has been running for 78.14 hours.
+2024-12-07 16:14:59,921 - INFO - ===============================================
+2024-12-07 16:14:59,921 - INFO - calculating Hamiltonian features...
+2024-12-07 16:14:59,921 - INFO - reading data from fcidump.c_o2_cc-pVTZ.0ffd2489-0b50-49b6-9e6e-7607f14102a9
+2024-12-07 16:15:11,488 - INFO - finished reading FCIDUMP data.
+2024-12-07 16:15:11,488 - INFO - data['NORB']: 90
+2024-12-07 16:15:11,488 - INFO - len(data['H1']): 90
+2024-12-07 16:15:11,488 - INFO - ao2mo.restore...
+2024-12-07 16:15:11,580 - INFO - done.
+2024-12-07 16:15:11,581 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-07 16:15:11,581 - INFO - done.
+2024-12-07 16:15:11,581 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-07 17:33:28,722 - INFO - done.
+2024-12-07 17:33:28,723 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-07 17:39:10,800 - INFO - done.
+2024-12-07 17:39:10,800 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-07 17:39:52,269 - INFO - done.
+2024-12-07 17:39:52,269 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-07 17:40:09,440 - INFO - done.
+2024-12-07 17:40:09,440 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-07 17:40:09,441 - INFO - done.
+2024-12-07 17:40:09,441 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-07 17:40:09,441 - INFO - done.
+2024-12-07 17:40:13,031 - INFO - Hamiltonian features calculation run time (seconds): 5113.110274
+2024-12-07 17:40:13,032 - INFO - wrote df_eigs to file: df_eigs.0ffd2489-0b50-49b6-9e6e-7607f14102a9.bin
+2024-12-07 17:40:13,032 - INFO - deleting file fcidump.c_o2_cc-pVTZ.0ffd2489-0b50-49b6-9e6e-7607f14102a9.
+2024-12-07 17:40:13,062 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-07 17:40:13,064 - INFO - this script has been running for 79.56 hours.
+2024-12-07 17:40:13,064 - INFO - supporting data file UUID: b7c6b59b-435b-47e0-8f7b-d2e3b5573437.
+2024-12-07 17:40:13,064 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o2_cc-pVTZ.b7c6b59b-435b-47e0-8f7b-d2e3b5573437.chk.
+2024-12-07 17:40:13,064 - INFO - assuming c_o2_cc-pVTZ.b7c6b59b-435b-47e0-8f7b-d2e3b5573437.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 17:40:13,064 - INFO - parsing ../problem_instances/problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json
+2024-12-07 17:40:13,064 - INFO - problem_instance UUID: 3301a356-21a9-472b-8021-f02f4d2c9eec
+2024-12-07 17:40:13,064 - INFO - problem_instance short name: li2_0
+2024-12-07 17:40:13,064 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-07 17:40:13,064 - INFO - task UUID: e7d3b8bd-ff6c-44f6-8a9e-b9b75396cee0...
+2024-12-07 17:40:13,066 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 17:40:13,066 - INFO - attempting to process the Hamiltonian...
+2024-12-07 17:40:13,066 - INFO - number of supporting files: 2
+2024-12-07 17:40:13,066 - INFO - supporting data file UUID: 243670ee-2d2e-4d90-abc1-16938a04a80b.
+2024-12-07 17:40:13,066 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz.
+2024-12-07 17:40:13,066 - INFO - assuming fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz is an FCIDUMP file.
+2024-12-07 17:40:13,077 - INFO - number of entries in Hamiltonian_features.csv:  197
+2024-12-07 17:40:13,078 - INFO - instance_data_object_uuid 243670ee-2d2e-4d90-abc1-16938a04a80b is already in the feature database.  Skipping it!
+2024-12-07 17:40:13,078 - INFO - supporting data file UUID: 948cb44e-e229-4be7-ba48-8ee73e042a6a.
+2024-12-07 17:40:13,078 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk.
+2024-12-07 17:40:13,078 - INFO - assuming li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 17:40:13,078 - INFO - task UUID: aaa24a30-ade6-44a6-b6aa-51bf54c31eef...
+2024-12-07 17:40:13,079 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 17:40:13,079 - INFO - number of orbitals:  110
+2024-12-07 17:40:13,079 - INFO - too many orbitals!  we are only considering max_num_orbitals 90.
+2024-12-07 17:40:13,079 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-07 17:40:13,079 - INFO - moving on ...
+2024-12-07 17:40:13,079 - INFO - task UUID: 410cd417-988a-4f7f-99ad-93dda7eacdcb...
+2024-12-07 17:40:13,080 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 17:40:13,081 - INFO - attempting to process the Hamiltonian...
+2024-12-07 17:40:13,081 - INFO - number of supporting files: 2
+2024-12-07 17:40:13,081 - INFO - supporting data file UUID: 26d2547c-96a4-400d-9528-9987ae6699b2.
+2024-12-07 17:40:13,081 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVTZ.26d2547c-96a4-400d-9528-9987ae6699b2.gz.
+2024-12-07 17:40:13,081 - INFO - assuming fcidump.li2_cc-pVTZ.26d2547c-96a4-400d-9528-9987ae6699b2.gz is an FCIDUMP file.
+2024-12-07 17:40:13,092 - INFO - number of entries in Hamiltonian_features.csv:  197
+2024-12-07 17:40:13,092 - INFO - instance_data_object_uuid 26d2547c-96a4-400d-9528-9987ae6699b2 is already in the feature database.  Skipping it!
+2024-12-07 17:40:13,092 - INFO - supporting data file UUID: e51ca409-0d43-4958-b89d-b0a3906c91d5.
+2024-12-07 17:40:13,092 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVTZ.e51ca409-0d43-4958-b89d-b0a3906c91d5.chk.
+2024-12-07 17:40:13,092 - INFO - assuming li2_cc-pVTZ.e51ca409-0d43-4958-b89d-b0a3906c91d5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 17:40:13,092 - INFO - parsing ../problem_instances/problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json
+2024-12-07 17:40:13,092 - INFO - problem_instance UUID: bcc86483-2a7e-4271-b6fc-238ef5e682f6
+2024-12-07 17:40:13,092 - INFO - problem_instance short name: VO_0
+2024-12-07 17:40:13,092 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-07 17:40:13,092 - INFO - task UUID: 63c089b2-1940-4301-89d6-93ecc98c07f1...
+2024-12-07 17:40:13,093 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 17:40:13,094 - INFO - attempting to process the Hamiltonian...
+2024-12-07 17:40:13,094 - INFO - number of supporting files: 2
+2024-12-07 17:40:13,094 - INFO - supporting data file UUID: c6137fbe-c5ef-4572-9e3a-3261e9acaca0.
+2024-12-07 17:40:13,094 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.VO_vdz.c6137fbe-c5ef-4572-9e3a-3261e9acaca0.gz.
+2024-12-07 17:40:13,094 - INFO - assuming fcidump.VO_vdz.c6137fbe-c5ef-4572-9e3a-3261e9acaca0.gz is an FCIDUMP file.
+2024-12-07 17:40:13,105 - INFO - number of entries in Hamiltonian_features.csv:  197
+2024-12-07 17:40:13,105 - INFO - instance_data_object_uuid c6137fbe-c5ef-4572-9e3a-3261e9acaca0 is already in the feature database.  Skipping it!
+2024-12-07 17:40:13,105 - INFO - supporting data file UUID: 033989fa-5cc5-4ca2-8e7a-a567b823a18f.
+2024-12-07 17:40:13,105 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/VO_vdz.033989fa-5cc5-4ca2-8e7a-a567b823a18f.chk.
+2024-12-07 17:40:13,105 - INFO - assuming VO_vdz.033989fa-5cc5-4ca2-8e7a-a567b823a18f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 17:40:13,105 - INFO - parsing ../problem_instances/problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json
+2024-12-07 17:40:13,106 - INFO - problem_instance UUID: a14a1e28-71c5-4e23-bf6e-dd9662a6df58
+2024-12-07 17:40:13,106 - INFO - problem_instance short name: V_0
+2024-12-07 17:40:13,106 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-07 17:40:13,106 - INFO - task UUID: 0f0c8766-4bf5-4c1e-991a-9dafe9bc8f27...
+2024-12-07 17:40:13,107 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 17:40:13,107 - INFO - attempting to process the Hamiltonian...
+2024-12-07 17:40:13,107 - INFO - number of supporting files: 2
+2024-12-07 17:40:13,107 - INFO - supporting data file UUID: 950e31e2-142f-480b-b0d1-174381bdb64a.
+2024-12-07 17:40:13,107 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V0_vdz.950e31e2-142f-480b-b0d1-174381bdb64a.gz.
+2024-12-07 17:40:13,107 - INFO - assuming fcidump.V0_vdz.950e31e2-142f-480b-b0d1-174381bdb64a.gz is an FCIDUMP file.
+2024-12-07 17:40:13,118 - INFO - number of entries in Hamiltonian_features.csv:  197
+2024-12-07 17:40:13,119 - INFO - instance_data_object_uuid 950e31e2-142f-480b-b0d1-174381bdb64a is already in the feature database.  Skipping it!
+2024-12-07 17:40:13,119 - INFO - supporting data file UUID: 5b236de2-1bb4-442b-8519-0af6e44d857d.
+2024-12-07 17:40:13,119 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/V0_vdz.5b236de2-1bb4-442b-8519-0af6e44d857d.chk.
+2024-12-07 17:40:13,119 - INFO - assuming V0_vdz.5b236de2-1bb4-442b-8519-0af6e44d857d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 17:40:13,119 - INFO - task UUID: 338f4b6e-775c-413b-a508-9132659ebbc3...
+2024-12-07 17:40:13,120 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 17:40:13,120 - INFO - attempting to process the Hamiltonian...
+2024-12-07 17:40:13,120 - INFO - number of supporting files: 2
+2024-12-07 17:40:13,120 - INFO - supporting data file UUID: d85e35e4-fe5c-4ea9-a5aa-d0273321a1dd.
+2024-12-07 17:40:13,120 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V0_vtz.d85e35e4-fe5c-4ea9-a5aa-d0273321a1dd.gz.
+2024-12-07 17:40:13,120 - INFO - assuming fcidump.V0_vtz.d85e35e4-fe5c-4ea9-a5aa-d0273321a1dd.gz is an FCIDUMP file.
+2024-12-07 17:40:13,131 - INFO - number of entries in Hamiltonian_features.csv:  197
+2024-12-07 17:40:13,131 - INFO - did NOT find instance_data_object_uuid d85e35e4-fe5c-4ea9-a5aa-d0273321a1dd in database.
+2024-12-07 17:40:13,131 - INFO - Processing instance_data_object_uuid d85e35e4-fe5c-4ea9-a5aa-d0273321a1dd ...
+2024-12-07 17:40:13,131 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V0_vtz.d85e35e4-fe5c-4ea9-a5aa-d0273321a1dd.gz...
+2024-12-07 17:40:13,138 - INFO - Connected (version 2.0, client 0)
+2024-12-07 17:40:13,662 - INFO - Authentication (publickey) successful!
+2024-12-07 17:40:13,675 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-07 17:40:52,176 - INFO - [chan 0] sftp session closed.
+2024-12-07 17:40:52,177 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-07 17:40:52,177 - INFO - decompressing file fcidump.V0_vtz.d85e35e4-fe5c-4ea9-a5aa-d0273321a1dd.gz...
+2024-12-07 17:40:54,690 - INFO - this script has been running for 79.57 hours.
+2024-12-07 17:40:54,690 - INFO - ===============================================
+2024-12-07 17:40:54,691 - INFO - calculating Hamiltonian features...
+2024-12-07 17:40:54,691 - INFO - reading data from fcidump.V0_vtz.d85e35e4-fe5c-4ea9-a5aa-d0273321a1dd
+2024-12-07 17:41:16,124 - INFO - finished reading FCIDUMP data.
+2024-12-07 17:41:16,124 - INFO - data['NORB']: 88
+2024-12-07 17:41:16,124 - INFO - len(data['H1']): 88
+2024-12-07 17:41:16,124 - INFO - ao2mo.restore...
+2024-12-07 17:41:16,255 - INFO - done.
+2024-12-07 17:41:16,255 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-07 17:41:16,255 - INFO - done.
+2024-12-07 17:41:16,255 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-07 20:04:11,773 - INFO - done.
+2024-12-07 20:04:11,773 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-07 20:15:23,349 - INFO - done.
+2024-12-07 20:15:23,350 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-07 20:16:46,517 - INFO - done.
+2024-12-07 20:16:46,517 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-07 20:17:01,804 - INFO - done.
+2024-12-07 20:17:01,804 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-07 20:17:01,806 - INFO - done.
+2024-12-07 20:17:01,806 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-07 20:17:01,806 - INFO - done.
+2024-12-07 20:17:08,693 - INFO - Hamiltonian features calculation run time (seconds): 9374.002271
+2024-12-07 20:17:08,693 - INFO - wrote df_eigs to file: df_eigs.d85e35e4-fe5c-4ea9-a5aa-d0273321a1dd.bin
+2024-12-07 20:17:08,693 - INFO - deleting file fcidump.V0_vtz.d85e35e4-fe5c-4ea9-a5aa-d0273321a1dd.
+2024-12-07 20:17:08,749 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-07 20:17:08,756 - INFO - this script has been running for 82.18 hours.
+2024-12-07 20:17:08,756 - INFO - supporting data file UUID: 1c843e96-bab4-4f23-8a9e-df61638fb804.
+2024-12-07 20:17:08,756 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/V0_vtz.1c843e96-bab4-4f23-8a9e-df61638fb804.chk.
+2024-12-07 20:17:08,756 - INFO - assuming V0_vtz.1c843e96-bab4-4f23-8a9e-df61638fb804.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 20:17:08,756 - INFO - parsing ../problem_instances/problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json
+2024-12-07 20:17:08,757 - INFO - problem_instance UUID: 1448d27d-bfa9-470f-a6c8-864a295b66f4
+2024-12-07 20:17:08,757 - INFO - problem_instance short name: Cu_0
+2024-12-07 20:17:08,757 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-07 20:17:08,757 - INFO - task UUID: 7f0518e8-e2c8-4912-8268-4de4cd504084...
+2024-12-07 20:17:08,758 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 20:17:08,758 - INFO - attempting to process the Hamiltonian...
+2024-12-07 20:17:08,758 - INFO - number of supporting files: 2
+2024-12-07 20:17:08,758 - INFO - supporting data file UUID: 48434e2f-f09e-474e-b98c-af180386a258.
+2024-12-07 20:17:08,758 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu0_vdz.48434e2f-f09e-474e-b98c-af180386a258.gz.
+2024-12-07 20:17:08,758 - INFO - assuming fcidump.Cu0_vdz.48434e2f-f09e-474e-b98c-af180386a258.gz is an FCIDUMP file.
+2024-12-07 20:17:08,772 - INFO - number of entries in Hamiltonian_features.csv:  198
+2024-12-07 20:17:08,772 - INFO - instance_data_object_uuid 48434e2f-f09e-474e-b98c-af180386a258 is already in the feature database.  Skipping it!
+2024-12-07 20:17:08,772 - INFO - supporting data file UUID: 08885387-3319-4489-9487-56a333abf06b.
+2024-12-07 20:17:08,772 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cu0_vdz.08885387-3319-4489-9487-56a333abf06b.chk.
+2024-12-07 20:17:08,772 - INFO - assuming Cu0_vdz.08885387-3319-4489-9487-56a333abf06b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 20:17:08,772 - INFO - task UUID: 0f5171c4-cf55-4a82-99a2-c72edebce9c9...
+2024-12-07 20:17:08,773 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 20:17:08,774 - INFO - attempting to process the Hamiltonian...
+2024-12-07 20:17:08,774 - INFO - number of supporting files: 2
+2024-12-07 20:17:08,774 - INFO - supporting data file UUID: e304b6b5-b820-470d-a8b5-92d6354abd16.
+2024-12-07 20:17:08,774 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu0_vtz.e304b6b5-b820-470d-a8b5-92d6354abd16.gz.
+2024-12-07 20:17:08,774 - INFO - assuming fcidump.Cu0_vtz.e304b6b5-b820-470d-a8b5-92d6354abd16.gz is an FCIDUMP file.
+2024-12-07 20:17:08,787 - INFO - number of entries in Hamiltonian_features.csv:  198
+2024-12-07 20:17:08,787 - INFO - did NOT find instance_data_object_uuid e304b6b5-b820-470d-a8b5-92d6354abd16 in database.
+2024-12-07 20:17:08,787 - INFO - Processing instance_data_object_uuid e304b6b5-b820-470d-a8b5-92d6354abd16 ...
+2024-12-07 20:17:08,787 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu0_vtz.e304b6b5-b820-470d-a8b5-92d6354abd16.gz...
+2024-12-07 20:17:08,791 - INFO - Connected (version 2.0, client 0)
+2024-12-07 20:17:09,319 - INFO - Authentication (publickey) successful!
+2024-12-07 20:17:09,333 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-07 20:17:32,661 - INFO - [chan 0] sftp session closed.
+2024-12-07 20:17:32,661 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-07 20:17:32,661 - INFO - decompressing file fcidump.Cu0_vtz.e304b6b5-b820-470d-a8b5-92d6354abd16.gz...
+2024-12-07 20:17:34,536 - INFO - this script has been running for 82.19 hours.
+2024-12-07 20:17:34,536 - INFO - ===============================================
+2024-12-07 20:17:34,536 - INFO - calculating Hamiltonian features...
+2024-12-07 20:17:34,536 - INFO - reading data from fcidump.Cu0_vtz.e304b6b5-b820-470d-a8b5-92d6354abd16
+2024-12-07 20:17:50,390 - INFO - finished reading FCIDUMP data.
+2024-12-07 20:17:50,390 - INFO - data['NORB']: 88
+2024-12-07 20:17:50,390 - INFO - len(data['H1']): 88
+2024-12-07 20:17:50,390 - INFO - ao2mo.restore...
+2024-12-07 20:17:50,513 - INFO - done.
+2024-12-07 20:17:50,513 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-07 20:17:50,513 - INFO - done.
+2024-12-07 20:17:50,513 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-07 22:21:04,946 - INFO - done.
+2024-12-07 22:21:04,946 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-07 22:33:47,390 - INFO - done.
+2024-12-07 22:33:47,390 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-07 22:35:21,169 - INFO - done.
+2024-12-07 22:35:21,170 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-07 22:35:37,219 - INFO - done.
+2024-12-07 22:35:37,219 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-07 22:35:37,220 - INFO - done.
+2024-12-07 22:35:37,220 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-07 22:35:37,220 - INFO - done.
+2024-12-07 22:35:44,492 - INFO - Hamiltonian features calculation run time (seconds): 8289.955709
+2024-12-07 22:35:44,492 - INFO - wrote df_eigs to file: df_eigs.e304b6b5-b820-470d-a8b5-92d6354abd16.bin
+2024-12-07 22:35:44,492 - INFO - deleting file fcidump.Cu0_vtz.e304b6b5-b820-470d-a8b5-92d6354abd16.
+2024-12-07 22:35:44,539 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-07 22:35:44,546 - INFO - this script has been running for 84.49 hours.
+2024-12-07 22:35:44,546 - INFO - supporting data file UUID: 34a02644-d0a3-4e3b-987c-c7962587f41a.
+2024-12-07 22:35:44,546 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cu0_vtz.34a02644-d0a3-4e3b-987c-c7962587f41a.chk.
+2024-12-07 22:35:44,546 - INFO - assuming Cu0_vtz.34a02644-d0a3-4e3b-987c-c7962587f41a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 22:35:44,546 - INFO - parsing ../problem_instances/problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json
+2024-12-07 22:35:44,546 - INFO - problem_instance UUID: e48e7467-1fcd-478b-a599-f4ce881c57b9
+2024-12-07 22:35:44,547 - INFO - problem_instance short name: li_f_0
+2024-12-07 22:35:44,547 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-07 22:35:44,547 - INFO - task UUID: 80043b93-039c-4d5a-abcb-84b8f25f7abb...
+2024-12-07 22:35:44,548 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 22:35:44,548 - INFO - attempting to process the Hamiltonian...
+2024-12-07 22:35:44,548 - INFO - number of supporting files: 2
+2024-12-07 22:35:44,548 - INFO - supporting data file UUID: 19cf5a4d-e90f-4ab1-a062-b20089724a63.
+2024-12-07 22:35:44,548 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz.
+2024-12-07 22:35:44,548 - INFO - assuming fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz is an FCIDUMP file.
+2024-12-07 22:35:44,562 - INFO - number of entries in Hamiltonian_features.csv:  199
+2024-12-07 22:35:44,563 - INFO - instance_data_object_uuid 19cf5a4d-e90f-4ab1-a062-b20089724a63 is already in the feature database.  Skipping it!
+2024-12-07 22:35:44,563 - INFO - supporting data file UUID: e04452b6-2617-4dd7-a493-1d3e5e02639a.
+2024-12-07 22:35:44,563 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk.
+2024-12-07 22:35:44,563 - INFO - assuming li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 22:35:44,563 - INFO - task UUID: 0485949f-722c-49ee-a748-eec54801f021...
+2024-12-07 22:35:44,564 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 22:35:44,564 - INFO - number of orbitals:  110
+2024-12-07 22:35:44,564 - INFO - too many orbitals!  we are only considering max_num_orbitals 90.
+2024-12-07 22:35:44,564 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-07 22:35:44,564 - INFO - moving on ...
+2024-12-07 22:35:44,564 - INFO - task UUID: b80345ff-5df9-4fb3-86ab-0a25188b296d...
+2024-12-07 22:35:44,565 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 22:35:44,565 - INFO - attempting to process the Hamiltonian...
+2024-12-07 22:35:44,565 - INFO - number of supporting files: 2
+2024-12-07 22:35:44,565 - INFO - supporting data file UUID: c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.
+2024-12-07 22:35:44,565 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVTZ.c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.gz.
+2024-12-07 22:35:44,565 - INFO - assuming fcidump.li_f_cc-pVTZ.c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.gz is an FCIDUMP file.
+2024-12-07 22:35:44,579 - INFO - number of entries in Hamiltonian_features.csv:  199
+2024-12-07 22:35:44,579 - INFO - instance_data_object_uuid c0df5db1-1bc0-40f5-9cff-6aa2867aba7c is already in the feature database.  Skipping it!
+2024-12-07 22:35:44,580 - INFO - supporting data file UUID: b2aa1a42-9ae2-4fb8-b947-725b7cfe1124.
+2024-12-07 22:35:44,580 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVTZ.b2aa1a42-9ae2-4fb8-b947-725b7cfe1124.chk.
+2024-12-07 22:35:44,580 - INFO - assuming li_f_cc-pVTZ.b2aa1a42-9ae2-4fb8-b947-725b7cfe1124.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 22:35:44,580 - INFO - parsing ../problem_instances/problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json
+2024-12-07 22:35:44,580 - INFO - problem_instance UUID: e3e78b41-577d-4536-a63f-7e968eeb6493
+2024-12-07 22:35:44,580 - INFO - problem_instance short name: f2_0
+2024-12-07 22:35:44,580 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-07 22:35:44,580 - INFO - task UUID: 94fc2317-29af-43a1-aaec-dade9850ca27...
+2024-12-07 22:35:44,581 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 22:35:44,581 - INFO - attempting to process the Hamiltonian...
+2024-12-07 22:35:44,581 - INFO - number of supporting files: 2
+2024-12-07 22:35:44,581 - INFO - supporting data file UUID: ac269a87-2bc4-458e-8f4a-64f524c77044.
+2024-12-07 22:35:44,581 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz.
+2024-12-07 22:35:44,582 - INFO - assuming fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz is an FCIDUMP file.
+2024-12-07 22:35:44,595 - INFO - number of entries in Hamiltonian_features.csv:  199
+2024-12-07 22:35:44,595 - INFO - instance_data_object_uuid ac269a87-2bc4-458e-8f4a-64f524c77044 is already in the feature database.  Skipping it!
+2024-12-07 22:35:44,596 - INFO - supporting data file UUID: 6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.
+2024-12-07 22:35:44,596 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk.
+2024-12-07 22:35:44,596 - INFO - assuming f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 22:35:44,596 - INFO - task UUID: fa8e83f2-cec5-4609-9b77-d713608a6b53...
+2024-12-07 22:35:44,597 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 22:35:44,597 - INFO - number of orbitals:  110
+2024-12-07 22:35:44,597 - INFO - too many orbitals!  we are only considering max_num_orbitals 90.
+2024-12-07 22:35:44,597 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-07 22:35:44,597 - INFO - moving on ...
+2024-12-07 22:35:44,597 - INFO - task UUID: 3fb371ad-c738-40ae-b9ae-80e5bce8f2ac...
+2024-12-07 22:35:44,598 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 22:35:44,598 - INFO - attempting to process the Hamiltonian...
+2024-12-07 22:35:44,598 - INFO - number of supporting files: 2
+2024-12-07 22:35:44,598 - INFO - supporting data file UUID: 3c3967d4-17c1-4947-9465-b9223b01e694.
+2024-12-07 22:35:44,598 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVTZ.3c3967d4-17c1-4947-9465-b9223b01e694.gz.
+2024-12-07 22:35:44,598 - INFO - assuming fcidump.f2_cc-pVTZ.3c3967d4-17c1-4947-9465-b9223b01e694.gz is an FCIDUMP file.
+2024-12-07 22:35:44,612 - INFO - number of entries in Hamiltonian_features.csv:  199
+2024-12-07 22:35:44,612 - INFO - instance_data_object_uuid 3c3967d4-17c1-4947-9465-b9223b01e694 is already in the feature database.  Skipping it!
+2024-12-07 22:35:44,612 - INFO - supporting data file UUID: 8627efa5-5412-4e91-9cd0-2a582c3c7c20.
+2024-12-07 22:35:44,612 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVTZ.8627efa5-5412-4e91-9cd0-2a582c3c7c20.chk.
+2024-12-07 22:35:44,612 - INFO - assuming f2_cc-pVTZ.8627efa5-5412-4e91-9cd0-2a582c3c7c20.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 22:35:44,612 - INFO - parsing ../problem_instances/problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json
+2024-12-07 22:35:44,612 - INFO - problem_instance UUID: 127cfea5-8a7d-45a0-9012-949816a0b8d9
+2024-12-07 22:35:44,612 - INFO - problem_instance short name: n_h3_0
+2024-12-07 22:35:44,612 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-07 22:35:44,612 - INFO - task UUID: 77c3a92c-066c-4043-a4a1-5e8324014d0b...
+2024-12-07 22:35:44,614 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 22:35:44,614 - INFO - attempting to process the Hamiltonian...
+2024-12-07 22:35:44,614 - INFO - number of supporting files: 2
+2024-12-07 22:35:44,614 - INFO - supporting data file UUID: 9820e181-088a-4b00-8a14-8cafb952ccdd.
+2024-12-07 22:35:44,614 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz.
+2024-12-07 22:35:44,614 - INFO - assuming fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz is an FCIDUMP file.
+2024-12-07 22:35:44,627 - INFO - number of entries in Hamiltonian_features.csv:  199
+2024-12-07 22:35:44,628 - INFO - instance_data_object_uuid 9820e181-088a-4b00-8a14-8cafb952ccdd is already in the feature database.  Skipping it!
+2024-12-07 22:35:44,628 - INFO - supporting data file UUID: e3cda046-ae0d-47d9-b012-7f1e5f632f71.
+2024-12-07 22:35:44,628 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk.
+2024-12-07 22:35:44,628 - INFO - assuming n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 22:35:44,628 - INFO - task UUID: 1094e868-f84e-403b-9b54-50802b1cdb60...
+2024-12-07 22:35:44,629 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 22:35:44,629 - INFO - attempting to process the Hamiltonian...
+2024-12-07 22:35:44,629 - INFO - number of supporting files: 2
+2024-12-07 22:35:44,629 - INFO - supporting data file UUID: 3b423f54-aa64-4331-a59b-d6c37de1fbb6.
+2024-12-07 22:35:44,629 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n_h3_cc-pVTZ.3b423f54-aa64-4331-a59b-d6c37de1fbb6.gz.
+2024-12-07 22:35:44,629 - INFO - assuming fcidump.n_h3_cc-pVTZ.3b423f54-aa64-4331-a59b-d6c37de1fbb6.gz is an FCIDUMP file.
+2024-12-07 22:35:44,643 - INFO - number of entries in Hamiltonian_features.csv:  199
+2024-12-07 22:35:44,643 - INFO - instance_data_object_uuid 3b423f54-aa64-4331-a59b-d6c37de1fbb6 is already in the feature database.  Skipping it!
+2024-12-07 22:35:44,643 - INFO - supporting data file UUID: 15125674-abf8-4db2-9db6-9d293b677584.
+2024-12-07 22:35:44,643 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n_h3_cc-pVTZ.15125674-abf8-4db2-9db6-9d293b677584.chk.
+2024-12-07 22:35:44,643 - INFO - assuming n_h3_cc-pVTZ.15125674-abf8-4db2-9db6-9d293b677584.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 22:35:44,643 - INFO - parsing ../problem_instances/problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json
+2024-12-07 22:35:44,643 - INFO - problem_instance UUID: 9bd9cde6-6daa-441a-984e-ae1c1c051e91
+2024-12-07 22:35:44,643 - INFO - problem_instance short name: n2_0
+2024-12-07 22:35:44,643 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-07 22:35:44,643 - INFO - task UUID: b9c35349-927d-47d5-8e0c-e054bbf4e4e0...
+2024-12-07 22:35:44,645 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 22:35:44,645 - INFO - attempting to process the Hamiltonian...
+2024-12-07 22:35:44,645 - INFO - number of supporting files: 2
+2024-12-07 22:35:44,645 - INFO - supporting data file UUID: 60c52c22-d27a-4544-8b9c-6022507611f9.
+2024-12-07 22:35:44,645 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz.
+2024-12-07 22:35:44,645 - INFO - assuming fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz is an FCIDUMP file.
+2024-12-07 22:35:44,658 - INFO - number of entries in Hamiltonian_features.csv:  199
+2024-12-07 22:35:44,659 - INFO - instance_data_object_uuid 60c52c22-d27a-4544-8b9c-6022507611f9 is already in the feature database.  Skipping it!
+2024-12-07 22:35:44,659 - INFO - supporting data file UUID: a107e4ce-0b43-437a-8c59-c2c249d1798d.
+2024-12-07 22:35:44,659 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk.
+2024-12-07 22:35:44,659 - INFO - assuming n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 22:35:44,659 - INFO - task UUID: 9eed79e4-b195-4474-b280-fe9166a7a241...
+2024-12-07 22:35:44,660 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 22:35:44,660 - INFO - number of orbitals:  110
+2024-12-07 22:35:44,660 - INFO - too many orbitals!  we are only considering max_num_orbitals 90.
+2024-12-07 22:35:44,660 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-07 22:35:44,660 - INFO - moving on ...
+2024-12-07 22:35:44,660 - INFO - task UUID: 666185aa-b65d-4f73-8846-ae9693388d9d...
+2024-12-07 22:35:44,661 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 22:35:44,661 - INFO - attempting to process the Hamiltonian...
+2024-12-07 22:35:44,661 - INFO - number of supporting files: 2
+2024-12-07 22:35:44,661 - INFO - supporting data file UUID: 48512c28-04a3-4e3b-b6b2-3e4b654c1887.
+2024-12-07 22:35:44,661 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVTZ.48512c28-04a3-4e3b-b6b2-3e4b654c1887.gz.
+2024-12-07 22:35:44,662 - INFO - assuming fcidump.n2_cc-pVTZ.48512c28-04a3-4e3b-b6b2-3e4b654c1887.gz is an FCIDUMP file.
+2024-12-07 22:35:44,675 - INFO - number of entries in Hamiltonian_features.csv:  199
+2024-12-07 22:35:44,675 - INFO - instance_data_object_uuid 48512c28-04a3-4e3b-b6b2-3e4b654c1887 is already in the feature database.  Skipping it!
+2024-12-07 22:35:44,675 - INFO - supporting data file UUID: 5235f91b-19a0-4122-b54f-99051ccf0480.
+2024-12-07 22:35:44,675 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVTZ.5235f91b-19a0-4122-b54f-99051ccf0480.chk.
+2024-12-07 22:35:44,675 - INFO - assuming n2_cc-pVTZ.5235f91b-19a0-4122-b54f-99051ccf0480.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 22:35:44,675 - INFO - parsing ../problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json
+2024-12-07 22:35:44,675 - INFO - problem_instance UUID: edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76
+2024-12-07 22:35:44,675 - INFO - problem_instance short name: na2_0
+2024-12-07 22:35:44,675 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-07 22:35:44,675 - INFO - task UUID: 4fb7e994-8e7a-4acd-86d4-bb52db824cfc...
+2024-12-07 22:35:44,677 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 22:35:44,677 - INFO - attempting to process the Hamiltonian...
+2024-12-07 22:35:44,677 - INFO - number of supporting files: 2
+2024-12-07 22:35:44,677 - INFO - supporting data file UUID: 4ceb8edc-937e-4cb6-9e42-51b6760b2557.
+2024-12-07 22:35:44,677 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz.
+2024-12-07 22:35:44,677 - INFO - assuming fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz is an FCIDUMP file.
+2024-12-07 22:35:44,690 - INFO - number of entries in Hamiltonian_features.csv:  199
+2024-12-07 22:35:44,691 - INFO - instance_data_object_uuid 4ceb8edc-937e-4cb6-9e42-51b6760b2557 is already in the feature database.  Skipping it!
+2024-12-07 22:35:44,691 - INFO - supporting data file UUID: 2014a3d7-1779-4d85-810f-ab908557987f.
+2024-12-07 22:35:44,691 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk.
+2024-12-07 22:35:44,691 - INFO - assuming na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 22:35:44,691 - INFO - task UUID: f96de7fe-5c88-4083-8c48-72bc094cccfd...
+2024-12-07 22:35:44,692 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 22:35:44,692 - INFO - number of orbitals:  118
+2024-12-07 22:35:44,692 - INFO - too many orbitals!  we are only considering max_num_orbitals 90.
+2024-12-07 22:35:44,692 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-07 22:35:44,692 - INFO - moving on ...
+2024-12-07 22:35:44,692 - INFO - task UUID: 620e9ff4-07bf-4767-9237-d39aa659b8e5...
+2024-12-07 22:35:44,693 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 22:35:44,693 - INFO - attempting to process the Hamiltonian...
+2024-12-07 22:35:44,693 - INFO - number of supporting files: 2
+2024-12-07 22:35:44,693 - INFO - supporting data file UUID: c288da42-cf53-4437-a310-24bf3e35e008.
+2024-12-07 22:35:44,693 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na2_cc-pVTZ.c288da42-cf53-4437-a310-24bf3e35e008.gz.
+2024-12-07 22:35:44,693 - INFO - assuming fcidump.na2_cc-pVTZ.c288da42-cf53-4437-a310-24bf3e35e008.gz is an FCIDUMP file.
+2024-12-07 22:35:44,707 - INFO - number of entries in Hamiltonian_features.csv:  199
+2024-12-07 22:35:44,707 - INFO - instance_data_object_uuid c288da42-cf53-4437-a310-24bf3e35e008 is already in the feature database.  Skipping it!
+2024-12-07 22:35:44,707 - INFO - supporting data file UUID: 74e99e36-315d-4e29-a4c9-2ae0b1c932d6.
+2024-12-07 22:35:44,707 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na2_cc-pVTZ.74e99e36-315d-4e29-a4c9-2ae0b1c932d6.chk.
+2024-12-07 22:35:44,707 - INFO - assuming na2_cc-pVTZ.74e99e36-315d-4e29-a4c9-2ae0b1c932d6.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 22:35:44,707 - INFO - parsing ../problem_instances/problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json
+2024-12-07 22:35:44,707 - INFO - problem_instance UUID: bc202949-d76c-4962-b937-5c12b298b8b4
+2024-12-07 22:35:44,707 - INFO - problem_instance short name: Mn_0
+2024-12-07 22:35:44,707 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-07 22:35:44,707 - INFO - task UUID: 289f5dfe-e6d5-48a3-a6ae-25088321d3c6...
+2024-12-07 22:35:44,708 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 22:35:44,709 - INFO - attempting to process the Hamiltonian...
+2024-12-07 22:35:44,709 - INFO - number of supporting files: 2
+2024-12-07 22:35:44,709 - INFO - supporting data file UUID: a83413fb-96e3-466e-910b-6d4bab7cdf1d.
+2024-12-07 22:35:44,709 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn0_vdz.a83413fb-96e3-466e-910b-6d4bab7cdf1d.gz.
+2024-12-07 22:35:44,709 - INFO - assuming fcidump.Mn0_vdz.a83413fb-96e3-466e-910b-6d4bab7cdf1d.gz is an FCIDUMP file.
+2024-12-07 22:35:44,722 - INFO - number of entries in Hamiltonian_features.csv:  199
+2024-12-07 22:35:44,722 - INFO - instance_data_object_uuid a83413fb-96e3-466e-910b-6d4bab7cdf1d is already in the feature database.  Skipping it!
+2024-12-07 22:35:44,722 - INFO - supporting data file UUID: da9344cd-a191-40aa-a0bd-726e7200facf.
+2024-12-07 22:35:44,722 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Mn0_vdz.da9344cd-a191-40aa-a0bd-726e7200facf.chk.
+2024-12-07 22:35:44,722 - INFO - assuming Mn0_vdz.da9344cd-a191-40aa-a0bd-726e7200facf.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-07 22:35:44,722 - INFO - task UUID: 24f12fad-130e-44fc-8b07-bc26c5a3d878...
+2024-12-07 22:35:44,723 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-07 22:35:44,723 - INFO - attempting to process the Hamiltonian...
+2024-12-07 22:35:44,723 - INFO - number of supporting files: 2
+2024-12-07 22:35:44,723 - INFO - supporting data file UUID: 07c9da30-e172-4183-a8af-301628b75f1c.
+2024-12-07 22:35:44,724 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn0_vtz.07c9da30-e172-4183-a8af-301628b75f1c.gz.
+2024-12-07 22:35:44,724 - INFO - assuming fcidump.Mn0_vtz.07c9da30-e172-4183-a8af-301628b75f1c.gz is an FCIDUMP file.
+2024-12-07 22:35:44,737 - INFO - number of entries in Hamiltonian_features.csv:  199
+2024-12-07 22:35:44,737 - INFO - did NOT find instance_data_object_uuid 07c9da30-e172-4183-a8af-301628b75f1c in database.
+2024-12-07 22:35:44,737 - INFO - Processing instance_data_object_uuid 07c9da30-e172-4183-a8af-301628b75f1c ...
+2024-12-07 22:35:44,737 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn0_vtz.07c9da30-e172-4183-a8af-301628b75f1c.gz...
+2024-12-07 22:35:47,162 - INFO - Connected (version 2.0, client 0)
+2024-12-07 22:35:48,076 - INFO - Authentication (publickey) successful!
+2024-12-07 22:35:48,098 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-07 22:37:27,136 - INFO - [chan 0] sftp session closed.
+2024-12-07 22:37:27,136 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-07 22:37:27,136 - INFO - decompressing file fcidump.Mn0_vtz.07c9da30-e172-4183-a8af-301628b75f1c.gz...
+2024-12-07 22:37:31,370 - INFO - this script has been running for 84.52 hours.
+2024-12-07 22:37:31,371 - INFO - ===============================================
+2024-12-07 22:37:31,371 - INFO - calculating Hamiltonian features...
+2024-12-07 22:37:31,371 - INFO - reading data from fcidump.Mn0_vtz.07c9da30-e172-4183-a8af-301628b75f1c
+2024-12-07 22:38:05,844 - INFO - finished reading FCIDUMP data.
+2024-12-07 22:38:05,845 - INFO - data['NORB']: 88
+2024-12-07 22:38:05,845 - INFO - len(data['H1']): 88
+2024-12-07 22:38:05,845 - INFO - ao2mo.restore...
+2024-12-07 22:38:05,972 - INFO - done.
+2024-12-07 22:38:05,972 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-07 22:38:05,972 - INFO - done.
+2024-12-07 22:38:05,973 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-08 02:48:55,847 - INFO - done.
+2024-12-08 02:48:55,847 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-08 03:12:19,188 - INFO - done.
+2024-12-08 03:12:19,188 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-08 03:15:09,412 - INFO - done.
+2024-12-08 03:15:09,412 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-08 03:15:25,203 - INFO - done.
+2024-12-08 03:15:25,204 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-08 03:15:25,205 - INFO - done.
+2024-12-08 03:15:25,205 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-08 03:15:25,205 - INFO - done.
+2024-12-08 03:15:39,156 - INFO - Hamiltonian features calculation run time (seconds): 16687.785274
+2024-12-08 03:15:39,156 - INFO - wrote df_eigs to file: df_eigs.07c9da30-e172-4183-a8af-301628b75f1c.bin
+2024-12-08 03:15:39,156 - INFO - deleting file fcidump.Mn0_vtz.07c9da30-e172-4183-a8af-301628b75f1c.
+2024-12-08 03:15:39,246 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-08 03:15:39,254 - INFO - this script has been running for 89.15 hours.
+2024-12-08 03:15:39,254 - INFO - supporting data file UUID: 2efdaa8a-b0d9-4b60-b92c-7fb4d0864132.
+2024-12-08 03:15:39,254 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Mn0_vtz.2efdaa8a-b0d9-4b60-b92c-7fb4d0864132.chk.
+2024-12-08 03:15:39,254 - INFO - assuming Mn0_vtz.2efdaa8a-b0d9-4b60-b92c-7fb4d0864132.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 03:15:39,254 - INFO - parsing ../problem_instances/problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json
+2024-12-08 03:15:39,254 - INFO - problem_instance UUID: 6d355019-13aa-41fc-a530-31d5f968ba22
+2024-12-08 03:15:39,255 - INFO - problem_instance short name: li_h_0
+2024-12-08 03:15:39,255 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-08 03:15:39,255 - INFO - task UUID: 92917287-d937-410c-bb70-c1f34224fab7...
+2024-12-08 03:15:39,256 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 03:15:39,256 - INFO - attempting to process the Hamiltonian...
+2024-12-08 03:15:39,256 - INFO - number of supporting files: 2
+2024-12-08 03:15:39,256 - INFO - supporting data file UUID: 9c6f0876-5690-4391-a98c-0347d111257e.
+2024-12-08 03:15:39,256 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz.
+2024-12-08 03:15:39,256 - INFO - assuming fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz is an FCIDUMP file.
+2024-12-08 03:15:39,271 - INFO - number of entries in Hamiltonian_features.csv:  200
+2024-12-08 03:15:39,271 - INFO - instance_data_object_uuid 9c6f0876-5690-4391-a98c-0347d111257e is already in the feature database.  Skipping it!
+2024-12-08 03:15:39,271 - INFO - supporting data file UUID: 0be93350-ebd5-4fd0-bbbe-029a7cc7681b.
+2024-12-08 03:15:39,271 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk.
+2024-12-08 03:15:39,271 - INFO - assuming li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 03:15:39,271 - INFO - task UUID: 13b4bdcc-1cef-419a-92b1-156febff71d4...
+2024-12-08 03:15:39,272 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 03:15:39,272 - INFO - attempting to process the Hamiltonian...
+2024-12-08 03:15:39,273 - INFO - number of supporting files: 2
+2024-12-08 03:15:39,273 - INFO - supporting data file UUID: c21d87dd-9338-4498-8ed6-95b0dacd75b1.
+2024-12-08 03:15:39,273 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVQZ.c21d87dd-9338-4498-8ed6-95b0dacd75b1.gz.
+2024-12-08 03:15:39,273 - INFO - assuming fcidump.li_h_cc-pVQZ.c21d87dd-9338-4498-8ed6-95b0dacd75b1.gz is an FCIDUMP file.
+2024-12-08 03:15:39,287 - INFO - number of entries in Hamiltonian_features.csv:  200
+2024-12-08 03:15:39,287 - INFO - instance_data_object_uuid c21d87dd-9338-4498-8ed6-95b0dacd75b1 is already in the feature database.  Skipping it!
+2024-12-08 03:15:39,287 - INFO - supporting data file UUID: 10693a03-698b-416a-80c0-dd563193c1d4.
+2024-12-08 03:15:39,288 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVQZ.10693a03-698b-416a-80c0-dd563193c1d4.chk.
+2024-12-08 03:15:39,288 - INFO - assuming li_h_cc-pVQZ.10693a03-698b-416a-80c0-dd563193c1d4.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 03:15:39,288 - INFO - task UUID: d15db194-aa2d-4de9-8f86-fcffeb82f38b...
+2024-12-08 03:15:39,289 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 03:15:39,289 - INFO - attempting to process the Hamiltonian...
+2024-12-08 03:15:39,289 - INFO - number of supporting files: 2
+2024-12-08 03:15:39,289 - INFO - supporting data file UUID: 02d12f52-ff42-4adf-99b9-acada93cb96b.
+2024-12-08 03:15:39,289 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.gz.
+2024-12-08 03:15:39,289 - INFO - assuming fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.gz is an FCIDUMP file.
+2024-12-08 03:15:39,303 - INFO - number of entries in Hamiltonian_features.csv:  200
+2024-12-08 03:15:39,303 - INFO - instance_data_object_uuid 02d12f52-ff42-4adf-99b9-acada93cb96b is already in the feature database.  Skipping it!
+2024-12-08 03:15:39,303 - INFO - supporting data file UUID: 17337d1b-d2a5-4121-bf4a-d7236edd5c05.
+2024-12-08 03:15:39,303 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVTZ.17337d1b-d2a5-4121-bf4a-d7236edd5c05.chk.
+2024-12-08 03:15:39,303 - INFO - assuming li_h_cc-pVTZ.17337d1b-d2a5-4121-bf4a-d7236edd5c05.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 03:15:39,303 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
+2024-12-08 03:15:39,304 - INFO - problem_instance UUID: 42958a3e-8b35-4992-acd8-6711848066c1
+2024-12-08 03:15:39,304 - INFO - problem_instance short name: planted_solution_0006
+2024-12-08 03:15:39,304 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-08 03:15:39,304 - INFO - task UUID: d28f02ba-d43f-4df9-a01a-f1e8ac326e08...
+2024-12-08 03:15:39,305 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 03:15:39,305 - INFO - attempting to process the Hamiltonian...
+2024-12-08 03:15:39,305 - INFO - number of supporting files: 1
+2024-12-08 03:15:39,305 - INFO - supporting data file UUID: a4b9a6bd-4479-44b2-b172-642f74396781.
+2024-12-08 03:15:39,305 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz.
+2024-12-08 03:15:39,305 - INFO - assuming fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz is an FCIDUMP file.
+2024-12-08 03:15:39,319 - INFO - number of entries in Hamiltonian_features.csv:  200
+2024-12-08 03:15:39,320 - INFO - instance_data_object_uuid a4b9a6bd-4479-44b2-b172-642f74396781 is already in the feature database.  Skipping it!
+2024-12-08 03:15:39,320 - INFO - parsing ../problem_instances/problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
+2024-12-08 03:15:39,320 - INFO - problem_instance UUID: 664ec8e4-09d5-41cc-6266-ddb26219366f
+2024-12-08 03:15:39,320 - INFO - problem_instance short name: mo_n2
+2024-12-08 03:15:39,320 - INFO - contains 4 associated tasks (Hamiltonians).
+2024-12-08 03:15:39,320 - INFO - task UUID: 00ba4917-d66a-4335-819f-43390dfc9929...
+2024-12-08 03:15:39,320 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 03:15:39,320 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 03:15:39,320 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 03:15:39,322 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 03:15:39,322 - INFO - attempting to process the Hamiltonian...
+2024-12-08 03:15:39,322 - INFO - number of supporting files: 1
+2024-12-08 03:15:39,322 - INFO - supporting data file UUID: 23aa47ca-9afe-4086-bd97-75de310e033e.
+2024-12-08 03:15:39,322 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz.
+2024-12-08 03:15:39,322 - INFO - assuming fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz is an FCIDUMP file.
+2024-12-08 03:15:39,337 - INFO - number of entries in Hamiltonian_features.csv:  200
+2024-12-08 03:15:39,337 - INFO - instance_data_object_uuid 23aa47ca-9afe-4086-bd97-75de310e033e is already in the feature database.  Skipping it!
+2024-12-08 03:15:39,337 - INFO - task UUID: b9cc699a-80f8-4280-9731-23dee4d5a6a5...
+2024-12-08 03:15:39,338 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 03:15:39,338 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 03:15:39,338 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 03:15:39,339 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 03:15:39,340 - INFO - attempting to process the Hamiltonian...
+2024-12-08 03:15:39,340 - INFO - number of supporting files: 1
+2024-12-08 03:15:39,340 - INFO - supporting data file UUID: e10bd99a-435c-41cd-84f1-41bd67890fc7.
+2024-12-08 03:15:39,340 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.gz.
+2024-12-08 03:15:39,340 - INFO - assuming fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.gz is an FCIDUMP file.
+2024-12-08 03:15:39,354 - INFO - number of entries in Hamiltonian_features.csv:  200
+2024-12-08 03:15:39,354 - INFO - instance_data_object_uuid e10bd99a-435c-41cd-84f1-41bd67890fc7 is already in the feature database.  Skipping it!
+2024-12-08 03:15:39,354 - INFO - task UUID: dfd78a05-437d-4667-88d7-7e2a3384b816...
+2024-12-08 03:15:39,354 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 03:15:39,355 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 03:15:39,355 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 03:15:39,356 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 03:15:39,356 - INFO - attempting to process the Hamiltonian...
+2024-12-08 03:15:39,357 - INFO - number of supporting files: 1
+2024-12-08 03:15:39,357 - INFO - supporting data file UUID: b71baf3c-d5f0-4f8d-aead-648ba69a058e.
+2024-12-08 03:15:39,357 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.gz.
+2024-12-08 03:15:39,357 - INFO - assuming fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.gz is an FCIDUMP file.
+2024-12-08 03:15:39,370 - INFO - number of entries in Hamiltonian_features.csv:  200
+2024-12-08 03:15:39,371 - INFO - instance_data_object_uuid b71baf3c-d5f0-4f8d-aead-648ba69a058e is already in the feature database.  Skipping it!
+2024-12-08 03:15:39,371 - INFO - task UUID: 35c1aee4-4ef3-4e18-bc2a-377cf45e8fa1...
+2024-12-08 03:15:39,371 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 03:15:39,371 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 03:15:39,371 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 03:15:39,372 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 03:15:39,373 - INFO - attempting to process the Hamiltonian...
+2024-12-08 03:15:39,373 - INFO - number of supporting files: 1
+2024-12-08 03:15:39,373 - INFO - supporting data file UUID: 77c12db8-c32e-4f88-8552-9762a0fff763.
+2024-12-08 03:15:39,373 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz.
+2024-12-08 03:15:39,373 - INFO - assuming fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz is an FCIDUMP file.
+2024-12-08 03:15:39,388 - INFO - number of entries in Hamiltonian_features.csv:  200
+2024-12-08 03:15:39,389 - INFO - instance_data_object_uuid 77c12db8-c32e-4f88-8552-9762a0fff763 is already in the feature database.  Skipping it!
+2024-12-08 03:15:39,389 - INFO - parsing ../problem_instances/problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json
+2024-12-08 03:15:39,389 - INFO - problem_instance UUID: d712afaf-6ec4-42d9-b5fd-1edee3ec1046
+2024-12-08 03:15:39,389 - INFO - problem_instance short name: O_1
+2024-12-08 03:15:39,389 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-08 03:15:39,389 - INFO - task UUID: 752966e5-7de7-4506-82ae-6b22cd54b1c1...
+2024-12-08 03:15:39,390 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 03:15:39,390 - INFO - attempting to process the Hamiltonian...
+2024-12-08 03:15:39,390 - INFO - number of supporting files: 2
+2024-12-08 03:15:39,391 - INFO - supporting data file UUID: 0767fb16-25bd-4f1c-b134-6b536191b36e.
+2024-12-08 03:15:39,391 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz.
+2024-12-08 03:15:39,391 - INFO - assuming fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz is an FCIDUMP file.
+2024-12-08 03:15:39,405 - INFO - number of entries in Hamiltonian_features.csv:  200
+2024-12-08 03:15:39,405 - INFO - instance_data_object_uuid 0767fb16-25bd-4f1c-b134-6b536191b36e is already in the feature database.  Skipping it!
+2024-12-08 03:15:39,405 - INFO - supporting data file UUID: db942588-339b-4fb6-a293-f853ebb812d7.
+2024-12-08 03:15:39,405 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk.
+2024-12-08 03:15:39,405 - INFO - assuming O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 03:15:39,405 - INFO - task UUID: 64122cc6-e1bb-4c11-8d00-2189d27194f1...
+2024-12-08 03:15:39,407 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 03:15:39,407 - INFO - attempting to process the Hamiltonian...
+2024-12-08 03:15:39,407 - INFO - number of supporting files: 2
+2024-12-08 03:15:39,407 - INFO - supporting data file UUID: 3b587c2c-9579-4c7b-8b3f-e00c69c42981.
+2024-12-08 03:15:39,407 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vqz.3b587c2c-9579-4c7b-8b3f-e00c69c42981.gz.
+2024-12-08 03:15:39,407 - INFO - assuming fcidump.O1_vqz.3b587c2c-9579-4c7b-8b3f-e00c69c42981.gz is an FCIDUMP file.
+2024-12-08 03:15:39,421 - INFO - number of entries in Hamiltonian_features.csv:  200
+2024-12-08 03:15:39,421 - INFO - instance_data_object_uuid 3b587c2c-9579-4c7b-8b3f-e00c69c42981 is already in the feature database.  Skipping it!
+2024-12-08 03:15:39,421 - INFO - supporting data file UUID: 9f9fdd09-bfd1-4771-a9b7-fbd854a6b0dc.
+2024-12-08 03:15:39,421 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vqz.9f9fdd09-bfd1-4771-a9b7-fbd854a6b0dc.chk.
+2024-12-08 03:15:39,421 - INFO - assuming O1_vqz.9f9fdd09-bfd1-4771-a9b7-fbd854a6b0dc.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 03:15:39,422 - INFO - task UUID: f9bdbb3b-91b6-43f3-93ca-bef1e10d3835...
+2024-12-08 03:15:39,423 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 03:15:39,423 - INFO - attempting to process the Hamiltonian...
+2024-12-08 03:15:39,423 - INFO - number of supporting files: 2
+2024-12-08 03:15:39,423 - INFO - supporting data file UUID: ee1c9912-bca9-42fa-a90d-421e9a26c785.
+2024-12-08 03:15:39,423 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.gz.
+2024-12-08 03:15:39,423 - INFO - assuming fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.gz is an FCIDUMP file.
+2024-12-08 03:15:39,437 - INFO - number of entries in Hamiltonian_features.csv:  200
+2024-12-08 03:15:39,437 - INFO - instance_data_object_uuid ee1c9912-bca9-42fa-a90d-421e9a26c785 is already in the feature database.  Skipping it!
+2024-12-08 03:15:39,437 - INFO - supporting data file UUID: b295de3f-c1ac-42ed-baf4-97cc52e0dba2.
+2024-12-08 03:15:39,437 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vtz.b295de3f-c1ac-42ed-baf4-97cc52e0dba2.chk.
+2024-12-08 03:15:39,437 - INFO - assuming O1_vtz.b295de3f-c1ac-42ed-baf4-97cc52e0dba2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 03:15:39,437 - INFO - parsing ../problem_instances/problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json
+2024-12-08 03:15:39,437 - INFO - problem_instance UUID: 67f72316-2262-44fb-8c0a-e159e1cd0cf0
+2024-12-08 03:15:39,437 - INFO - problem_instance short name: Sc_0
+2024-12-08 03:15:39,437 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-08 03:15:39,437 - INFO - task UUID: fb87d637-aaab-4e8f-8898-4ecca8bd0fe0...
+2024-12-08 03:15:39,439 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 03:15:39,439 - INFO - attempting to process the Hamiltonian...
+2024-12-08 03:15:39,439 - INFO - number of supporting files: 2
+2024-12-08 03:15:39,439 - INFO - supporting data file UUID: 9da0b1fb-c6a5-4da5-b390-3920e3c26154.
+2024-12-08 03:15:39,439 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc0_vdz.9da0b1fb-c6a5-4da5-b390-3920e3c26154.gz.
+2024-12-08 03:15:39,439 - INFO - assuming fcidump.Sc0_vdz.9da0b1fb-c6a5-4da5-b390-3920e3c26154.gz is an FCIDUMP file.
+2024-12-08 03:15:39,453 - INFO - number of entries in Hamiltonian_features.csv:  200
+2024-12-08 03:15:39,453 - INFO - instance_data_object_uuid 9da0b1fb-c6a5-4da5-b390-3920e3c26154 is already in the feature database.  Skipping it!
+2024-12-08 03:15:39,453 - INFO - supporting data file UUID: 11066a5f-4cab-41ed-9bcf-bc34a77d52c6.
+2024-12-08 03:15:39,453 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Sc0_vdz.11066a5f-4cab-41ed-9bcf-bc34a77d52c6.chk.
+2024-12-08 03:15:39,453 - INFO - assuming Sc0_vdz.11066a5f-4cab-41ed-9bcf-bc34a77d52c6.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 03:15:39,453 - INFO - task UUID: 96c6a0d7-8a1e-4189-a934-833b80ade346...
+2024-12-08 03:15:39,454 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 03:15:39,455 - INFO - number of orbitals:  135
+2024-12-08 03:15:39,455 - INFO - too many orbitals!  we are only considering max_num_orbitals 90.
+2024-12-08 03:15:39,455 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-08 03:15:39,455 - INFO - moving on ...
+2024-12-08 03:15:39,455 - INFO - task UUID: dc1da839-0ccc-434c-bf9c-a3874ffc3b1c...
+2024-12-08 03:15:39,456 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 03:15:39,456 - INFO - attempting to process the Hamiltonian...
+2024-12-08 03:15:39,456 - INFO - number of supporting files: 2
+2024-12-08 03:15:39,456 - INFO - supporting data file UUID: 83008296-5ec9-4af7-a03b-372025fad080.
+2024-12-08 03:15:39,456 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc0_vtz.83008296-5ec9-4af7-a03b-372025fad080.gz.
+2024-12-08 03:15:39,456 - INFO - assuming fcidump.Sc0_vtz.83008296-5ec9-4af7-a03b-372025fad080.gz is an FCIDUMP file.
+2024-12-08 03:15:39,470 - INFO - number of entries in Hamiltonian_features.csv:  200
+2024-12-08 03:15:39,471 - INFO - did NOT find instance_data_object_uuid 83008296-5ec9-4af7-a03b-372025fad080 in database.
+2024-12-08 03:15:39,471 - INFO - Processing instance_data_object_uuid 83008296-5ec9-4af7-a03b-372025fad080 ...
+2024-12-08 03:15:39,471 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc0_vtz.83008296-5ec9-4af7-a03b-372025fad080.gz...
+2024-12-08 03:15:39,476 - INFO - Connected (version 2.0, client 0)
+2024-12-08 03:15:39,980 - INFO - Authentication (publickey) successful!
+2024-12-08 03:15:39,994 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-08 03:15:47,023 - INFO - [chan 0] sftp session closed.
+2024-12-08 03:15:47,023 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-08 03:15:47,023 - INFO - decompressing file fcidump.Sc0_vtz.83008296-5ec9-4af7-a03b-372025fad080.gz...
+2024-12-08 03:15:48,059 - INFO - this script has been running for 89.16 hours.
+2024-12-08 03:15:48,059 - INFO - ===============================================
+2024-12-08 03:15:48,059 - INFO - calculating Hamiltonian features...
+2024-12-08 03:15:48,059 - INFO - reading data from fcidump.Sc0_vtz.83008296-5ec9-4af7-a03b-372025fad080
+2024-12-08 03:15:56,650 - INFO - finished reading FCIDUMP data.
+2024-12-08 03:15:56,651 - INFO - data['NORB']: 88
+2024-12-08 03:15:56,651 - INFO - len(data['H1']): 88
+2024-12-08 03:15:56,651 - INFO - ao2mo.restore...
+2024-12-08 03:15:56,775 - INFO - done.
+2024-12-08 03:15:56,775 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-08 03:15:56,775 - INFO - done.
+2024-12-08 03:15:56,775 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-08 04:11:52,078 - INFO - done.
+2024-12-08 04:11:52,079 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-08 04:14:58,191 - INFO - done.
+2024-12-08 04:14:58,191 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-08 04:15:15,326 - INFO - done.
+2024-12-08 04:15:15,326 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-08 04:15:31,413 - INFO - done.
+2024-12-08 04:15:31,413 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-08 04:15:31,414 - INFO - done.
+2024-12-08 04:15:31,414 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-08 04:15:31,414 - INFO - done.
+2024-12-08 04:15:33,600 - INFO - Hamiltonian features calculation run time (seconds): 3585.540639
+2024-12-08 04:15:33,600 - INFO - wrote df_eigs to file: df_eigs.83008296-5ec9-4af7-a03b-372025fad080.bin
+2024-12-08 04:15:33,601 - INFO - deleting file fcidump.Sc0_vtz.83008296-5ec9-4af7-a03b-372025fad080.
+2024-12-08 04:15:33,623 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-08 04:15:33,630 - INFO - this script has been running for 90.15 hours.
+2024-12-08 04:15:33,630 - INFO - supporting data file UUID: 0a3909ae-25ab-4fd7-8625-12a477404329.
+2024-12-08 04:15:33,630 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Sc0_vtz.0a3909ae-25ab-4fd7-8625-12a477404329.chk.
+2024-12-08 04:15:33,630 - INFO - assuming Sc0_vtz.0a3909ae-25ab-4fd7-8625-12a477404329.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 04:15:33,630 - INFO - parsing ../problem_instances/problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json
+2024-12-08 04:15:33,630 - INFO - problem_instance UUID: 0b91f99e-8de5-415d-a78e-f80e45d621ca
+2024-12-08 04:15:33,630 - INFO - problem_instance short name: TiO_0
+2024-12-08 04:15:33,630 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-08 04:15:33,630 - INFO - task UUID: 84aa9e2d-18e6-4689-9274-28e89ef44080...
+2024-12-08 04:15:33,632 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 04:15:33,632 - INFO - attempting to process the Hamiltonian...
+2024-12-08 04:15:33,632 - INFO - number of supporting files: 2
+2024-12-08 04:15:33,632 - INFO - supporting data file UUID: 98719f34-8ba8-4557-a9fd-b28a84fe7dd1.
+2024-12-08 04:15:33,632 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.TiO_vdz.98719f34-8ba8-4557-a9fd-b28a84fe7dd1.gz.
+2024-12-08 04:15:33,632 - INFO - assuming fcidump.TiO_vdz.98719f34-8ba8-4557-a9fd-b28a84fe7dd1.gz is an FCIDUMP file.
+2024-12-08 04:15:33,646 - INFO - number of entries in Hamiltonian_features.csv:  201
+2024-12-08 04:15:33,646 - INFO - instance_data_object_uuid 98719f34-8ba8-4557-a9fd-b28a84fe7dd1 is already in the feature database.  Skipping it!
+2024-12-08 04:15:33,646 - INFO - supporting data file UUID: bee1776c-8031-4f23-a403-4475699e873f.
+2024-12-08 04:15:33,646 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/TiO_vdz.bee1776c-8031-4f23-a403-4475699e873f.chk.
+2024-12-08 04:15:33,647 - INFO - assuming TiO_vdz.bee1776c-8031-4f23-a403-4475699e873f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 04:15:33,647 - INFO - parsing ../problem_instances/problem_instance.cr_dimer.8ed1a800-a4c6-4bff-a6de-cb220554c42f.json
+2024-12-08 04:15:33,647 - INFO - problem_instance UUID: 8ed1a800-a4c6-4bff-a6de-cb220554c42f
+2024-12-08 04:15:33,647 - INFO - problem_instance short name: cr_dimer
+2024-12-08 04:15:33,647 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-08 04:15:33,647 - INFO - task UUID: 9030e9c9-0323-413c-a98e-aba16b180ba7...
+2024-12-08 04:15:33,647 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 04:15:33,647 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 04:15:33,647 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 04:15:33,648 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 04:15:33,649 - INFO - attempting to process the Hamiltonian...
+2024-12-08 04:15:33,649 - INFO - number of supporting files: 1
+2024-12-08 04:15:33,649 - INFO - supporting data file UUID: 3092dd74-660d-4c7a-9d43-16d1436e084b.
+2024-12-08 04:15:33,649 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz.
+2024-12-08 04:15:33,649 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz is an FCIDUMP file.
+2024-12-08 04:15:33,663 - INFO - number of entries in Hamiltonian_features.csv:  201
+2024-12-08 04:15:33,663 - INFO - instance_data_object_uuid 3092dd74-660d-4c7a-9d43-16d1436e084b is already in the feature database.  Skipping it!
+2024-12-08 04:15:33,663 - INFO - task UUID: c7c653b0-4440-4a36-a66b-8b81a9a351c7...
+2024-12-08 04:15:33,663 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 04:15:33,663 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 04:15:33,663 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 04:15:33,664 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 04:15:33,665 - INFO - attempting to process the Hamiltonian...
+2024-12-08 04:15:33,665 - INFO - number of supporting files: 1
+2024-12-08 04:15:33,665 - INFO - supporting data file UUID: 96843098-e69d-4d1f-8a88-5b24826f7390.
+2024-12-08 04:15:33,665 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz.
+2024-12-08 04:15:33,665 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz is an FCIDUMP file.
+2024-12-08 04:15:33,678 - INFO - number of entries in Hamiltonian_features.csv:  201
+2024-12-08 04:15:33,679 - INFO - instance_data_object_uuid 96843098-e69d-4d1f-8a88-5b24826f7390 is already in the feature database.  Skipping it!
+2024-12-08 04:15:33,679 - INFO - task UUID: 82f35801-6276-4090-a9aa-b821d94708d4...
+2024-12-08 04:15:33,679 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 04:15:33,679 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 04:15:33,679 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 04:15:33,680 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 04:15:33,681 - INFO - attempting to process the Hamiltonian...
+2024-12-08 04:15:33,681 - INFO - number of supporting files: 1
+2024-12-08 04:15:33,681 - INFO - supporting data file UUID: 673dfe91-d90e-4ecd-8560-d6d74de11070.
+2024-12-08 04:15:33,681 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_cc-pvdz-dk_ne_12.673dfe91-d90e-4ecd-8560-d6d74de11070.gz.
+2024-12-08 04:15:33,681 - INFO - assuming FCIDUMP_d_1.68_b_cc-pvdz-dk_ne_12.673dfe91-d90e-4ecd-8560-d6d74de11070.gz is an FCIDUMP file.
+2024-12-08 04:15:33,694 - INFO - number of entries in Hamiltonian_features.csv:  201
+2024-12-08 04:15:33,695 - INFO - instance_data_object_uuid 673dfe91-d90e-4ecd-8560-d6d74de11070 is already in the feature database.  Skipping it!
+2024-12-08 04:15:33,695 - INFO - task UUID: 362386c9-f0c2-483e-a64d-52208ab9bbc1...
+2024-12-08 04:15:33,695 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 04:15:33,695 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 04:15:33,695 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 04:15:33,696 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 04:15:33,697 - INFO - attempting to process the Hamiltonian...
+2024-12-08 04:15:33,697 - INFO - number of supporting files: 1
+2024-12-08 04:15:33,697 - INFO - supporting data file UUID: 4412b7d6-86db-4616-9dd2-2c32ee02560f.
+2024-12-08 04:15:33,697 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_cc-pvdz-dk_ne_28.4412b7d6-86db-4616-9dd2-2c32ee02560f.gz.
+2024-12-08 04:15:33,697 - INFO - assuming FCIDUMP_d_1.68_b_cc-pvdz-dk_ne_28.4412b7d6-86db-4616-9dd2-2c32ee02560f.gz is an FCIDUMP file.
+2024-12-08 04:15:33,711 - INFO - number of entries in Hamiltonian_features.csv:  201
+2024-12-08 04:15:33,711 - INFO - instance_data_object_uuid 4412b7d6-86db-4616-9dd2-2c32ee02560f is already in the feature database.  Skipping it!
+2024-12-08 04:15:33,712 - INFO - task UUID: 61ad4cfe-b057-4dd8-bd06-ed56347745c1...
+2024-12-08 04:15:33,712 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 04:15:33,712 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 04:15:33,712 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 04:15:33,713 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 04:15:33,714 - INFO - attempting to process the Hamiltonian...
+2024-12-08 04:15:33,714 - INFO - number of supporting files: 1
+2024-12-08 04:15:33,714 - INFO - supporting data file UUID: cdf017c4-7c30-4274-9567-f5e55a6ba857.
+2024-12-08 04:15:33,714 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz.
+2024-12-08 04:15:33,714 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz is an FCIDUMP file.
+2024-12-08 04:15:33,730 - INFO - number of entries in Hamiltonian_features.csv:  201
+2024-12-08 04:15:33,731 - INFO - instance_data_object_uuid cdf017c4-7c30-4274-9567-f5e55a6ba857 is already in the feature database.  Skipping it!
+2024-12-08 04:15:33,731 - INFO - task UUID: fc25a232-d249-4e1c-a9ec-360cab33f779...
+2024-12-08 04:15:33,731 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 04:15:33,731 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 04:15:33,731 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 04:15:33,732 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 04:15:33,733 - INFO - attempting to process the Hamiltonian...
+2024-12-08 04:15:33,733 - INFO - number of supporting files: 1
+2024-12-08 04:15:33,733 - INFO - supporting data file UUID: d9341cde-90e8-4d1e-beb2-4e40246d31ce.
+2024-12-08 04:15:33,733 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz.
+2024-12-08 04:15:33,733 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz is an FCIDUMP file.
+2024-12-08 04:15:33,747 - INFO - number of entries in Hamiltonian_features.csv:  201
+2024-12-08 04:15:33,747 - INFO - instance_data_object_uuid d9341cde-90e8-4d1e-beb2-4e40246d31ce is already in the feature database.  Skipping it!
+2024-12-08 04:15:33,747 - INFO - task UUID: b99ec02f-b46a-43fe-8a87-1b3286e072d8...
+2024-12-08 04:15:33,747 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 04:15:33,748 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 04:15:33,748 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 04:15:33,749 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 04:15:33,749 - INFO - attempting to process the Hamiltonian...
+2024-12-08 04:15:33,749 - INFO - number of supporting files: 1
+2024-12-08 04:15:33,750 - INFO - supporting data file UUID: 5439a548-153b-4990-be12-f0e33c30fe63.
+2024-12-08 04:15:33,750 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_cc-pvdz-dk_ne_12.5439a548-153b-4990-be12-f0e33c30fe63.gz.
+2024-12-08 04:15:33,750 - INFO - assuming FCIDUMP_d_2.0_b_cc-pvdz-dk_ne_12.5439a548-153b-4990-be12-f0e33c30fe63.gz is an FCIDUMP file.
+2024-12-08 04:15:33,763 - INFO - number of entries in Hamiltonian_features.csv:  201
+2024-12-08 04:15:33,763 - INFO - instance_data_object_uuid 5439a548-153b-4990-be12-f0e33c30fe63 is already in the feature database.  Skipping it!
+2024-12-08 04:15:33,763 - INFO - task UUID: 8874bf11-f594-41df-b8a0-d2a7441904a1...
+2024-12-08 04:15:33,763 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 04:15:33,763 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 04:15:33,763 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 04:15:33,764 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 04:15:33,765 - INFO - attempting to process the Hamiltonian...
+2024-12-08 04:15:33,765 - INFO - number of supporting files: 1
+2024-12-08 04:15:33,765 - INFO - supporting data file UUID: e2995852-9911-4021-a82f-5b14ddb2d5c8.
+2024-12-08 04:15:33,765 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_cc-pvdz-dk_ne_28.e2995852-9911-4021-a82f-5b14ddb2d5c8.gz.
+2024-12-08 04:15:33,765 - INFO - assuming FCIDUMP_d_2.0_b_cc-pvdz-dk_ne_28.e2995852-9911-4021-a82f-5b14ddb2d5c8.gz is an FCIDUMP file.
+2024-12-08 04:15:33,778 - INFO - number of entries in Hamiltonian_features.csv:  201
+2024-12-08 04:15:33,778 - INFO - instance_data_object_uuid e2995852-9911-4021-a82f-5b14ddb2d5c8 is already in the feature database.  Skipping it!
+2024-12-08 04:15:33,779 - INFO - task UUID: 202e6184-1e7d-4c02-a82a-f588b6abf809...
+2024-12-08 04:15:33,779 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 04:15:33,779 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 04:15:33,779 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 04:15:33,780 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 04:15:33,780 - INFO - attempting to process the Hamiltonian...
+2024-12-08 04:15:33,781 - INFO - number of supporting files: 1
+2024-12-08 04:15:33,781 - INFO - supporting data file UUID: 67acc90d-1a9e-49a7-98a1-8ca643dca272.
+2024-12-08 04:15:33,781 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz.
+2024-12-08 04:15:33,781 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz is an FCIDUMP file.
+2024-12-08 04:15:33,794 - INFO - number of entries in Hamiltonian_features.csv:  201
+2024-12-08 04:15:33,795 - INFO - instance_data_object_uuid 67acc90d-1a9e-49a7-98a1-8ca643dca272 is already in the feature database.  Skipping it!
+2024-12-08 04:15:33,795 - INFO - task UUID: 7c8f0a36-cda5-4b33-bb46-4e58a15b37a1...
+2024-12-08 04:15:33,795 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 04:15:33,795 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 04:15:33,795 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 04:15:33,796 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 04:15:33,797 - INFO - attempting to process the Hamiltonian...
+2024-12-08 04:15:33,797 - INFO - number of supporting files: 1
+2024-12-08 04:15:33,797 - INFO - supporting data file UUID: 01d526fb-276e-4369-85d4-66a553a1d02e.
+2024-12-08 04:15:33,797 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz.
+2024-12-08 04:15:33,797 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz is an FCIDUMP file.
+2024-12-08 04:15:33,811 - INFO - number of entries in Hamiltonian_features.csv:  201
+2024-12-08 04:15:33,811 - INFO - instance_data_object_uuid 01d526fb-276e-4369-85d4-66a553a1d02e is already in the feature database.  Skipping it!
+2024-12-08 04:15:33,811 - INFO - task UUID: cbab5937-5e2f-4f3f-819e-ede8b66d7238...
+2024-12-08 04:15:33,811 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 04:15:33,811 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 04:15:33,811 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 04:15:33,812 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 04:15:33,813 - INFO - attempting to process the Hamiltonian...
+2024-12-08 04:15:33,813 - INFO - number of supporting files: 1
+2024-12-08 04:15:33,813 - INFO - supporting data file UUID: b0eb2de4-1286-4cfb-8724-e5e4bfc7a4f4.
+2024-12-08 04:15:33,813 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_cc-pvdz-dk_ne_12.b0eb2de4-1286-4cfb-8724-e5e4bfc7a4f4.gz.
+2024-12-08 04:15:33,813 - INFO - assuming FCIDUMP_d_3.0_b_cc-pvdz-dk_ne_12.b0eb2de4-1286-4cfb-8724-e5e4bfc7a4f4.gz is an FCIDUMP file.
+2024-12-08 04:15:33,828 - INFO - number of entries in Hamiltonian_features.csv:  201
+2024-12-08 04:15:33,828 - INFO - instance_data_object_uuid b0eb2de4-1286-4cfb-8724-e5e4bfc7a4f4 is already in the feature database.  Skipping it!
+2024-12-08 04:15:33,828 - INFO - task UUID: c28e09e1-5983-42f7-9ecb-b271438ebcc8...
+2024-12-08 04:15:33,828 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 04:15:33,828 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 04:15:33,828 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 04:15:33,829 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 04:15:33,830 - INFO - attempting to process the Hamiltonian...
+2024-12-08 04:15:33,830 - INFO - number of supporting files: 1
+2024-12-08 04:15:33,830 - INFO - supporting data file UUID: 2101e6fa-9fb3-4697-98be-25a4e0de2079.
+2024-12-08 04:15:33,830 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_cc-pvdz-dk_ne_28.2101e6fa-9fb3-4697-98be-25a4e0de2079.gz.
+2024-12-08 04:15:33,830 - INFO - assuming FCIDUMP_d_3.0_b_cc-pvdz-dk_ne_28.2101e6fa-9fb3-4697-98be-25a4e0de2079.gz is an FCIDUMP file.
+2024-12-08 04:15:33,843 - INFO - number of entries in Hamiltonian_features.csv:  201
+2024-12-08 04:15:33,844 - INFO - instance_data_object_uuid 2101e6fa-9fb3-4697-98be-25a4e0de2079 is already in the feature database.  Skipping it!
+2024-12-08 04:15:33,844 - INFO - parsing ../problem_instances/problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json
+2024-12-08 04:15:33,844 - INFO - problem_instance UUID: 2140edd4-8eb3-4270-b753-278334998e3d
+2024-12-08 04:15:33,844 - INFO - problem_instance short name: CrO_0
+2024-12-08 04:15:33,844 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-08 04:15:33,844 - INFO - task UUID: e0101b06-dfd6-4caa-8580-a9815b225204...
+2024-12-08 04:15:33,845 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 04:15:33,845 - INFO - attempting to process the Hamiltonian...
+2024-12-08 04:15:33,846 - INFO - number of supporting files: 2
+2024-12-08 04:15:33,846 - INFO - supporting data file UUID: b9a18106-c719-4d0c-af12-30ded772eb55.
+2024-12-08 04:15:33,846 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.CrO_vdz.b9a18106-c719-4d0c-af12-30ded772eb55.gz.
+2024-12-08 04:15:33,846 - INFO - assuming fcidump.CrO_vdz.b9a18106-c719-4d0c-af12-30ded772eb55.gz is an FCIDUMP file.
+2024-12-08 04:15:33,859 - INFO - number of entries in Hamiltonian_features.csv:  201
+2024-12-08 04:15:33,859 - INFO - instance_data_object_uuid b9a18106-c719-4d0c-af12-30ded772eb55 is already in the feature database.  Skipping it!
+2024-12-08 04:15:33,859 - INFO - supporting data file UUID: 59764ee7-250e-4e06-89c7-e9cdc5850196.
+2024-12-08 04:15:33,859 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/CrO_vdz.59764ee7-250e-4e06-89c7-e9cdc5850196.chk.
+2024-12-08 04:15:33,859 - INFO - assuming CrO_vdz.59764ee7-250e-4e06-89c7-e9cdc5850196.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 04:15:33,859 - INFO - parsing ../problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-08 04:15:33,859 - INFO - problem_instance UUID: 7437abf0-1394-47ce-9218-d181f1732112
+2024-12-08 04:15:33,859 - INFO - problem_instance short name: ScO_0
+2024-12-08 04:15:33,859 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-08 04:15:33,859 - INFO - task UUID: 9fa4fc3a-b0b9-4eaa-99ee-0469ae5a511d...
+2024-12-08 04:15:33,861 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 04:15:33,861 - INFO - attempting to process the Hamiltonian...
+2024-12-08 04:15:33,861 - INFO - number of supporting files: 2
+2024-12-08 04:15:33,861 - INFO - supporting data file UUID: 987498ce-5b91-4df6-924c-82d4841c17c2.
+2024-12-08 04:15:33,861 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.ScO_vdz.987498ce-5b91-4df6-924c-82d4841c17c2.gz.
+2024-12-08 04:15:33,861 - INFO - assuming fcidump.ScO_vdz.987498ce-5b91-4df6-924c-82d4841c17c2.gz is an FCIDUMP file.
+2024-12-08 04:15:33,875 - INFO - number of entries in Hamiltonian_features.csv:  201
+2024-12-08 04:15:33,876 - INFO - instance_data_object_uuid 987498ce-5b91-4df6-924c-82d4841c17c2 is already in the feature database.  Skipping it!
+2024-12-08 04:15:33,876 - INFO - supporting data file UUID: 249d53eb-a925-4b2b-92eb-5a7b05c39069.
+2024-12-08 04:15:33,876 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/ScO_vdz.249d53eb-a925-4b2b-92eb-5a7b05c39069.chk.
+2024-12-08 04:15:33,876 - INFO - assuming ScO_vdz.249d53eb-a925-4b2b-92eb-5a7b05c39069.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 04:15:33,876 - INFO - parsing ../problem_instances/problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json
+2024-12-08 04:15:33,876 - INFO - problem_instance UUID: 05abb33d-ecea-406f-8832-31a814b26dfd
+2024-12-08 04:15:33,876 - INFO - problem_instance short name: Fe_0
+2024-12-08 04:15:33,876 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-08 04:15:33,876 - INFO - task UUID: 5b8f4746-a08b-4ec5-92e2-ce55cc2fdb75...
+2024-12-08 04:15:33,877 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 04:15:33,878 - INFO - attempting to process the Hamiltonian...
+2024-12-08 04:15:33,878 - INFO - number of supporting files: 2
+2024-12-08 04:15:33,878 - INFO - supporting data file UUID: 133ec573-3d06-4582-b2f5-8afe8be8dbe3.
+2024-12-08 04:15:33,878 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe0_vdz.133ec573-3d06-4582-b2f5-8afe8be8dbe3.gz.
+2024-12-08 04:15:33,878 - INFO - assuming fcidump.Fe0_vdz.133ec573-3d06-4582-b2f5-8afe8be8dbe3.gz is an FCIDUMP file.
+2024-12-08 04:15:33,891 - INFO - number of entries in Hamiltonian_features.csv:  201
+2024-12-08 04:15:33,892 - INFO - instance_data_object_uuid 133ec573-3d06-4582-b2f5-8afe8be8dbe3 is already in the feature database.  Skipping it!
+2024-12-08 04:15:33,892 - INFO - supporting data file UUID: 6644ed13-743e-4f98-8ab9-6c2abf88d032.
+2024-12-08 04:15:33,892 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Fe0_vdz.6644ed13-743e-4f98-8ab9-6c2abf88d032.chk.
+2024-12-08 04:15:33,892 - INFO - assuming Fe0_vdz.6644ed13-743e-4f98-8ab9-6c2abf88d032.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 04:15:33,892 - INFO - task UUID: c63f5f9b-ee73-4887-949b-dd1e74c31874...
+2024-12-08 04:15:33,893 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 04:15:33,893 - INFO - attempting to process the Hamiltonian...
+2024-12-08 04:15:33,893 - INFO - number of supporting files: 2
+2024-12-08 04:15:33,893 - INFO - supporting data file UUID: cb274492-6acb-4426-a4f6-8cb4a8cef3c5.
+2024-12-08 04:15:33,893 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe0_vtz.cb274492-6acb-4426-a4f6-8cb4a8cef3c5.gz.
+2024-12-08 04:15:33,893 - INFO - assuming fcidump.Fe0_vtz.cb274492-6acb-4426-a4f6-8cb4a8cef3c5.gz is an FCIDUMP file.
+2024-12-08 04:15:33,907 - INFO - number of entries in Hamiltonian_features.csv:  201
+2024-12-08 04:15:33,907 - INFO - did NOT find instance_data_object_uuid cb274492-6acb-4426-a4f6-8cb4a8cef3c5 in database.
+2024-12-08 04:15:33,907 - INFO - Processing instance_data_object_uuid cb274492-6acb-4426-a4f6-8cb4a8cef3c5 ...
+2024-12-08 04:15:33,907 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe0_vtz.cb274492-6acb-4426-a4f6-8cb4a8cef3c5.gz...
+2024-12-08 04:15:33,912 - INFO - Connected (version 2.0, client 0)
+2024-12-08 04:15:34,433 - INFO - Authentication (publickey) successful!
+2024-12-08 04:15:34,447 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-08 04:17:21,436 - INFO - [chan 0] sftp session closed.
+2024-12-08 04:17:21,436 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-08 04:17:21,436 - INFO - decompressing file fcidump.Fe0_vtz.cb274492-6acb-4426-a4f6-8cb4a8cef3c5.gz...
+2024-12-08 04:17:25,318 - INFO - this script has been running for 90.18 hours.
+2024-12-08 04:17:25,318 - INFO - ===============================================
+2024-12-08 04:17:25,319 - INFO - calculating Hamiltonian features...
+2024-12-08 04:17:25,319 - INFO - reading data from fcidump.Fe0_vtz.cb274492-6acb-4426-a4f6-8cb4a8cef3c5
+2024-12-08 04:17:58,286 - INFO - finished reading FCIDUMP data.
+2024-12-08 04:17:58,286 - INFO - data['NORB']: 88
+2024-12-08 04:17:58,286 - INFO - len(data['H1']): 88
+2024-12-08 04:17:58,286 - INFO - ao2mo.restore...
+2024-12-08 04:17:58,405 - INFO - done.
+2024-12-08 04:17:58,405 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-08 04:17:58,405 - INFO - done.
+2024-12-08 04:17:58,405 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-08 07:45:11,766 - INFO - done.
+2024-12-08 07:45:11,766 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-08 07:51:56,391 - INFO - done.
+2024-12-08 07:51:56,391 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-08 07:52:44,179 - INFO - done.
+2024-12-08 07:52:44,180 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-08 07:52:59,448 - INFO - done.
+2024-12-08 07:52:59,449 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-08 07:52:59,449 - INFO - done.
+2024-12-08 07:52:59,449 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-08 07:52:59,449 - INFO - done.
+2024-12-08 07:53:04,683 - INFO - Hamiltonian features calculation run time (seconds): 12939.364074
+2024-12-08 07:53:04,683 - INFO - wrote df_eigs to file: df_eigs.cb274492-6acb-4426-a4f6-8cb4a8cef3c5.bin
+2024-12-08 07:53:04,683 - INFO - deleting file fcidump.Fe0_vtz.cb274492-6acb-4426-a4f6-8cb4a8cef3c5.
+2024-12-08 07:53:04,771 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-08 07:53:04,779 - INFO - this script has been running for 93.78 hours.
+2024-12-08 07:53:04,779 - INFO - supporting data file UUID: 9d520d39-2e21-4294-8d58-af6d068b38de.
+2024-12-08 07:53:04,779 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Fe0_vtz.9d520d39-2e21-4294-8d58-af6d068b38de.chk.
+2024-12-08 07:53:04,779 - INFO - assuming Fe0_vtz.9d520d39-2e21-4294-8d58-af6d068b38de.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 07:53:04,779 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
+2024-12-08 07:53:04,779 - INFO - problem_instance UUID: e0adafc5-789e-43e6-8f9e-e718da28de3a
+2024-12-08 07:53:04,779 - INFO - problem_instance short name: planted_solution_0004
+2024-12-08 07:53:04,779 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-08 07:53:04,779 - INFO - task UUID: c9809448-2f3d-40d4-858d-6288a4703af4...
+2024-12-08 07:53:04,780 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 07:53:04,781 - INFO - attempting to process the Hamiltonian...
+2024-12-08 07:53:04,781 - INFO - number of supporting files: 1
+2024-12-08 07:53:04,781 - INFO - supporting data file UUID: 52ddfe55-8758-448b-a6b1-3afdab85fdf4.
+2024-12-08 07:53:04,781 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0004.52ddfe55-8758-448b-a6b1-3afdab85fdf4.gz.
+2024-12-08 07:53:04,781 - INFO - assuming fcidump.planted_solution_0004.52ddfe55-8758-448b-a6b1-3afdab85fdf4.gz is an FCIDUMP file.
+2024-12-08 07:53:04,794 - INFO - number of entries in Hamiltonian_features.csv:  202
+2024-12-08 07:53:04,794 - INFO - instance_data_object_uuid 52ddfe55-8758-448b-a6b1-3afdab85fdf4 is already in the feature database.  Skipping it!
+2024-12-08 07:53:04,794 - INFO - parsing ../problem_instances/problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json
+2024-12-08 07:53:04,795 - INFO - problem_instance UUID: 208f2e50-2b56-4e72-815a-cba5cec1264c
+2024-12-08 07:53:04,795 - INFO - problem_instance short name: h2_s_0
+2024-12-08 07:53:04,795 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-08 07:53:04,795 - INFO - task UUID: f2f09d9f-8328-4d4a-ba91-089f9e56bf0d...
+2024-12-08 07:53:04,796 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 07:53:04,796 - INFO - attempting to process the Hamiltonian...
+2024-12-08 07:53:04,796 - INFO - number of supporting files: 2
+2024-12-08 07:53:04,796 - INFO - supporting data file UUID: 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.
+2024-12-08 07:53:04,796 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz.
+2024-12-08 07:53:04,796 - INFO - assuming fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz is an FCIDUMP file.
+2024-12-08 07:53:04,810 - INFO - number of entries in Hamiltonian_features.csv:  202
+2024-12-08 07:53:04,810 - INFO - instance_data_object_uuid 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9 is already in the feature database.  Skipping it!
+2024-12-08 07:53:04,810 - INFO - supporting data file UUID: b28fc567-776a-49e9-b537-f885125f2e41.
+2024-12-08 07:53:04,810 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk.
+2024-12-08 07:53:04,810 - INFO - assuming h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 07:53:04,810 - INFO - task UUID: 3d5186f9-82b3-4de0-9bc1-242d7bdb678a...
+2024-12-08 07:53:04,811 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 07:53:04,811 - INFO - number of orbitals:  119
+2024-12-08 07:53:04,811 - INFO - too many orbitals!  we are only considering max_num_orbitals 90.
+2024-12-08 07:53:04,811 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-08 07:53:04,811 - INFO - moving on ...
+2024-12-08 07:53:04,812 - INFO - task UUID: ec0baf59-05f5-49df-b5e5-8f887d822a10...
+2024-12-08 07:53:04,812 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 07:53:04,813 - INFO - attempting to process the Hamiltonian...
+2024-12-08 07:53:04,813 - INFO - number of supporting files: 2
+2024-12-08 07:53:04,813 - INFO - supporting data file UUID: 83f0f242-e184-4581-a77a-f019731d8a6f.
+2024-12-08 07:53:04,813 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVTZ.83f0f242-e184-4581-a77a-f019731d8a6f.gz.
+2024-12-08 07:53:04,813 - INFO - assuming fcidump.h2_s_cc-pVTZ.83f0f242-e184-4581-a77a-f019731d8a6f.gz is an FCIDUMP file.
+2024-12-08 07:53:04,826 - INFO - number of entries in Hamiltonian_features.csv:  202
+2024-12-08 07:53:04,826 - INFO - instance_data_object_uuid 83f0f242-e184-4581-a77a-f019731d8a6f is already in the feature database.  Skipping it!
+2024-12-08 07:53:04,827 - INFO - supporting data file UUID: 2081f24a-d7ea-452a-b9bc-9901d06282d6.
+2024-12-08 07:53:04,827 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVTZ.2081f24a-d7ea-452a-b9bc-9901d06282d6.chk.
+2024-12-08 07:53:04,827 - INFO - assuming h2_s_cc-pVTZ.2081f24a-d7ea-452a-b9bc-9901d06282d6.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 07:53:04,827 - INFO - parsing ../problem_instances/problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
+2024-12-08 07:53:04,827 - INFO - problem_instance UUID: 90d4e4fc-1216-4846-b45f-198c0530e29b
+2024-12-08 07:53:04,827 - INFO - problem_instance short name: mo2_n2
+2024-12-08 07:53:04,827 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-08 07:53:04,827 - INFO - task UUID: e3a07092-d1e5-4867-a4d7-d0258f9df6db...
+2024-12-08 07:53:04,827 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 07:53:04,827 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 07:53:04,827 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 07:53:04,828 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 07:53:04,829 - INFO - attempting to process the Hamiltonian...
+2024-12-08 07:53:04,829 - INFO - number of supporting files: 1
+2024-12-08 07:53:04,829 - INFO - supporting data file UUID: 09c3ddd5-0187-46e8-95c3-157c470cb69a.
+2024-12-08 07:53:04,829 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.13_1_lut_ts_noncan_0.2_new.09c3ddd5-0187-46e8-95c3-157c470cb69a.gz.
+2024-12-08 07:53:04,829 - INFO - assuming fcidump.13_1_lut_ts_noncan_0.2_new.09c3ddd5-0187-46e8-95c3-157c470cb69a.gz is an FCIDUMP file.
+2024-12-08 07:53:04,843 - INFO - number of entries in Hamiltonian_features.csv:  202
+2024-12-08 07:53:04,843 - INFO - instance_data_object_uuid 09c3ddd5-0187-46e8-95c3-157c470cb69a is already in the feature database.  Skipping it!
+2024-12-08 07:53:04,843 - INFO - task UUID: 138733f0-08f5-4077-b848-813c8ec53c79...
+2024-12-08 07:53:04,843 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 07:53:04,843 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 07:53:04,844 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 07:53:04,845 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 07:53:04,845 - INFO - attempting to process the Hamiltonian...
+2024-12-08 07:53:04,845 - INFO - number of supporting files: 1
+2024-12-08 07:53:04,845 - INFO - supporting data file UUID: f36a9dbc-c34a-401f-8ea6-dc996d785edf.
+2024-12-08 07:53:04,845 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.14_1_lut_prod_noncan_0.2_new.f36a9dbc-c34a-401f-8ea6-dc996d785edf.gz.
+2024-12-08 07:53:04,845 - INFO - assuming fcidump.14_1_lut_prod_noncan_0.2_new.f36a9dbc-c34a-401f-8ea6-dc996d785edf.gz is an FCIDUMP file.
+2024-12-08 07:53:04,859 - INFO - number of entries in Hamiltonian_features.csv:  202
+2024-12-08 07:53:04,859 - INFO - instance_data_object_uuid f36a9dbc-c34a-401f-8ea6-dc996d785edf is already in the feature database.  Skipping it!
+2024-12-08 07:53:04,859 - INFO - task UUID: 79b74ad4-afa8-458f-87a3-a5ec339056c6...
+2024-12-08 07:53:04,859 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 07:53:04,860 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 07:53:04,860 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 07:53:04,861 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 07:53:04,861 - INFO - attempting to process the Hamiltonian...
+2024-12-08 07:53:04,861 - INFO - number of supporting files: 1
+2024-12-08 07:53:04,861 - INFO - supporting data file UUID: 9cba211b-820c-4ad4-a050-336e8049e1c7.
+2024-12-08 07:53:04,861 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.15_1_lut_react_noncan_0.2_new.9cba211b-820c-4ad4-a050-336e8049e1c7.gz.
+2024-12-08 07:53:04,862 - INFO - assuming fcidump.15_1_lut_react_noncan_0.2_new.9cba211b-820c-4ad4-a050-336e8049e1c7.gz is an FCIDUMP file.
+2024-12-08 07:53:04,875 - INFO - number of entries in Hamiltonian_features.csv:  202
+2024-12-08 07:53:04,875 - INFO - instance_data_object_uuid 9cba211b-820c-4ad4-a050-336e8049e1c7 is already in the feature database.  Skipping it!
+2024-12-08 07:53:04,875 - INFO - parsing ../problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json
+2024-12-08 07:53:04,875 - INFO - problem_instance UUID: 379781b8-5732-492e-9fca-6fad3fc3692a
+2024-12-08 07:53:04,875 - INFO - problem_instance short name: c_h3_cl_0
+2024-12-08 07:53:04,875 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-08 07:53:04,876 - INFO - task UUID: 0667179a-19eb-44b9-a544-dae8793fdc3f...
+2024-12-08 07:53:04,877 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 07:53:04,877 - INFO - attempting to process the Hamiltonian...
+2024-12-08 07:53:04,877 - INFO - number of supporting files: 2
+2024-12-08 07:53:04,877 - INFO - supporting data file UUID: 80298b55-8915-462f-8f20-e4332c94ed41.
+2024-12-08 07:53:04,877 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h3_cl_cc-pVDZ.80298b55-8915-462f-8f20-e4332c94ed41.gz.
+2024-12-08 07:53:04,877 - INFO - assuming fcidump.c_h3_cl_cc-pVDZ.80298b55-8915-462f-8f20-e4332c94ed41.gz is an FCIDUMP file.
+2024-12-08 07:53:04,890 - INFO - number of entries in Hamiltonian_features.csv:  202
+2024-12-08 07:53:04,891 - INFO - instance_data_object_uuid 80298b55-8915-462f-8f20-e4332c94ed41 is already in the feature database.  Skipping it!
+2024-12-08 07:53:04,891 - INFO - supporting data file UUID: a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.
+2024-12-08 07:53:04,891 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h3_cl_cc-pVDZ.a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.chk.
+2024-12-08 07:53:04,891 - INFO - assuming c_h3_cl_cc-pVDZ.a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 07:53:04,891 - INFO - task UUID: ae315bef-f3c6-4c84-93c5-0d8ab510ece3...
+2024-12-08 07:53:04,892 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 07:53:04,892 - INFO - number of orbitals:  106
+2024-12-08 07:53:04,892 - INFO - too many orbitals!  we are only considering max_num_orbitals 90.
+2024-12-08 07:53:04,892 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-08 07:53:04,892 - INFO - moving on ...
+2024-12-08 07:53:04,892 - INFO - parsing ../problem_instances/problem_instance.ru_macho.b78a10f2-ce8a-43c0-69ec-4cf666d8e85c.json
+2024-12-08 07:53:04,893 - INFO - problem_instance UUID: b78a10f2-ce8a-43c0-69ec-4cf666d8e85c
+2024-12-08 07:53:04,893 - INFO - problem_instance short name: ru_macho
+2024-12-08 07:53:04,893 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-08 07:53:04,893 - INFO - task UUID: 4357d5bb-ed2b-466a-947b-e868afb81d3d...
+2024-12-08 07:53:04,893 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 07:53:04,893 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 07:53:04,893 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 07:53:04,894 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 07:53:04,895 - INFO - attempting to process the Hamiltonian...
+2024-12-08 07:53:04,895 - INFO - number of supporting files: 1
+2024-12-08 07:53:04,895 - INFO - supporting data file UUID: 1dc29784-ab7f-45a1-9821-31fea4363d74.
+2024-12-08 07:53:04,895 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz.
+2024-12-08 07:53:04,895 - INFO - assuming fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz is an FCIDUMP file.
+2024-12-08 07:53:04,908 - INFO - number of entries in Hamiltonian_features.csv:  202
+2024-12-08 07:53:04,909 - INFO - instance_data_object_uuid 1dc29784-ab7f-45a1-9821-31fea4363d74 is already in the feature database.  Skipping it!
+2024-12-08 07:53:04,909 - INFO - task UUID: b164af91-a758-445c-8e78-610ffd2ad795...
+2024-12-08 07:53:04,909 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 07:53:04,909 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 07:53:04,909 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 07:53:04,910 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 07:53:04,911 - INFO - attempting to process the Hamiltonian...
+2024-12-08 07:53:04,911 - INFO - number of supporting files: 1
+2024-12-08 07:53:04,911 - INFO - supporting data file UUID: 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.
+2024-12-08 07:53:04,911 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz.
+2024-12-08 07:53:04,911 - INFO - assuming fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz is an FCIDUMP file.
+2024-12-08 07:53:04,924 - INFO - number of entries in Hamiltonian_features.csv:  202
+2024-12-08 07:53:04,924 - INFO - instance_data_object_uuid 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2 is already in the feature database.  Skipping it!
+2024-12-08 07:53:04,924 - INFO - task UUID: 28bd4997-c04c-4914-9984-0101713041fe...
+2024-12-08 07:53:04,924 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 07:53:04,925 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 07:53:04,925 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 07:53:04,926 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 07:53:04,926 - INFO - attempting to process the Hamiltonian...
+2024-12-08 07:53:04,926 - INFO - number of supporting files: 1
+2024-12-08 07:53:04,927 - INFO - supporting data file UUID: 587f69a8-4295-4d6d-811e-0eacfbc5f6dd.
+2024-12-08 07:53:04,927 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz.
+2024-12-08 07:53:04,927 - INFO - assuming fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz is an FCIDUMP file.
+2024-12-08 07:53:04,940 - INFO - number of entries in Hamiltonian_features.csv:  202
+2024-12-08 07:53:04,941 - INFO - instance_data_object_uuid 587f69a8-4295-4d6d-811e-0eacfbc5f6dd is already in the feature database.  Skipping it!
+2024-12-08 07:53:04,941 - INFO - task UUID: dcf2b441-b297-4a89-ae18-5778ec2d674d...
+2024-12-08 07:53:04,941 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 07:53:04,941 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 07:53:04,941 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 07:53:04,942 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 07:53:04,943 - INFO - attempting to process the Hamiltonian...
+2024-12-08 07:53:04,943 - INFO - number of supporting files: 1
+2024-12-08 07:53:04,943 - INFO - supporting data file UUID: 46aea10c-d57f-4133-9837-3c57d474d9a2.
+2024-12-08 07:53:04,943 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz.
+2024-12-08 07:53:04,943 - INFO - assuming fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz is an FCIDUMP file.
+2024-12-08 07:53:04,956 - INFO - number of entries in Hamiltonian_features.csv:  202
+2024-12-08 07:53:04,957 - INFO - instance_data_object_uuid 46aea10c-d57f-4133-9837-3c57d474d9a2 is already in the feature database.  Skipping it!
+2024-12-08 07:53:04,957 - INFO - task UUID: 6346b7fe-a4a5-4b10-a79b-706d4339923e...
+2024-12-08 07:53:04,957 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 07:53:04,957 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 07:53:04,957 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 07:53:04,958 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 07:53:04,959 - INFO - attempting to process the Hamiltonian...
+2024-12-08 07:53:04,959 - INFO - number of supporting files: 1
+2024-12-08 07:53:04,959 - INFO - supporting data file UUID: 496aaf89-2cdf-43cf-8b25-246e915cc8b5.
+2024-12-08 07:53:04,959 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz.
+2024-12-08 07:53:04,959 - INFO - assuming fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz is an FCIDUMP file.
+2024-12-08 07:53:04,972 - INFO - number of entries in Hamiltonian_features.csv:  202
+2024-12-08 07:53:04,972 - INFO - instance_data_object_uuid 496aaf89-2cdf-43cf-8b25-246e915cc8b5 is already in the feature database.  Skipping it!
+2024-12-08 07:53:04,972 - INFO - task UUID: 68db6781-dd54-43c4-b667-7b754c4d5cdb...
+2024-12-08 07:53:04,972 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 07:53:04,972 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 07:53:04,973 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 07:53:04,974 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 07:53:04,974 - INFO - attempting to process the Hamiltonian...
+2024-12-08 07:53:04,974 - INFO - number of supporting files: 1
+2024-12-08 07:53:04,974 - INFO - supporting data file UUID: 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.
+2024-12-08 07:53:04,974 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz.
+2024-12-08 07:53:04,974 - INFO - assuming fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz is an FCIDUMP file.
+2024-12-08 07:53:04,987 - INFO - number of entries in Hamiltonian_features.csv:  202
+2024-12-08 07:53:04,987 - INFO - instance_data_object_uuid 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7 is already in the feature database.  Skipping it!
+2024-12-08 07:53:04,987 - INFO - task UUID: d3ecd428-ee03-4d8b-aa14-af4d935781ed...
+2024-12-08 07:53:04,987 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 07:53:04,988 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 07:53:04,988 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 07:53:04,989 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 07:53:04,989 - INFO - attempting to process the Hamiltonian...
+2024-12-08 07:53:04,989 - INFO - number of supporting files: 1
+2024-12-08 07:53:04,989 - INFO - supporting data file UUID: e5e63f77-dbaa-431c-a53f-93c0f4c0758d.
+2024-12-08 07:53:04,989 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.4_ts_ru_macho_co2_noncan_0.2_new.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.gz.
+2024-12-08 07:53:04,989 - INFO - assuming fcidump.4_ts_ru_macho_co2_noncan_0.2_new.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.gz is an FCIDUMP file.
+2024-12-08 07:53:05,003 - INFO - number of entries in Hamiltonian_features.csv:  202
+2024-12-08 07:53:05,003 - INFO - instance_data_object_uuid e5e63f77-dbaa-431c-a53f-93c0f4c0758d is already in the feature database.  Skipping it!
+2024-12-08 07:53:05,003 - INFO - task UUID: 89253c8f-0f01-4046-a138-1bada22f0a6a...
+2024-12-08 07:53:05,003 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 07:53:05,003 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 07:53:05,003 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 07:53:05,004 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 07:53:05,005 - INFO - attempting to process the Hamiltonian...
+2024-12-08 07:53:05,005 - INFO - number of supporting files: 1
+2024-12-08 07:53:05,005 - INFO - supporting data file UUID: d7bea809-6e34-49f8-8daf-8d728dd18268.
+2024-12-08 07:53:05,005 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz.
+2024-12-08 07:53:05,005 - INFO - assuming fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz is an FCIDUMP file.
+2024-12-08 07:53:05,018 - INFO - number of entries in Hamiltonian_features.csv:  202
+2024-12-08 07:53:05,018 - INFO - instance_data_object_uuid d7bea809-6e34-49f8-8daf-8d728dd18268 is already in the feature database.  Skipping it!
+2024-12-08 07:53:05,018 - INFO - task UUID: 842d2152-2f91-4dce-b088-7ed26afb2381...
+2024-12-08 07:53:05,018 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 07:53:05,018 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 07:53:05,018 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 07:53:05,019 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 07:53:05,020 - INFO - attempting to process the Hamiltonian...
+2024-12-08 07:53:05,020 - INFO - number of supporting files: 1
+2024-12-08 07:53:05,020 - INFO - supporting data file UUID: 73ae455f-a729-4fac-a626-5654b03c1ef5.
+2024-12-08 07:53:05,020 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.6_ts_ru_macho_melact_noncan_0.2_new.73ae455f-a729-4fac-a626-5654b03c1ef5.gz.
+2024-12-08 07:53:05,020 - INFO - assuming fcidump.6_ts_ru_macho_melact_noncan_0.2_new.73ae455f-a729-4fac-a626-5654b03c1ef5.gz is an FCIDUMP file.
+2024-12-08 07:53:05,033 - INFO - number of entries in Hamiltonian_features.csv:  202
+2024-12-08 07:53:05,033 - INFO - instance_data_object_uuid 73ae455f-a729-4fac-a626-5654b03c1ef5 is already in the feature database.  Skipping it!
+2024-12-08 07:53:05,033 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
+2024-12-08 07:53:05,034 - INFO - problem_instance UUID: bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8
+2024-12-08 07:53:05,034 - INFO - problem_instance short name: planted_solution_0010
+2024-12-08 07:53:05,034 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-08 07:53:05,034 - INFO - task UUID: 7cc1ed5c-0dcb-4315-9e51-2ae94b5cdd02...
+2024-12-08 07:53:05,035 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 07:53:05,035 - INFO - attempting to process the Hamiltonian...
+2024-12-08 07:53:05,035 - INFO - number of supporting files: 1
+2024-12-08 07:53:05,035 - INFO - supporting data file UUID: eea867d0-285e-462d-94ab-15579c782be7.
+2024-12-08 07:53:05,035 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz.
+2024-12-08 07:53:05,035 - INFO - assuming fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz is an FCIDUMP file.
+2024-12-08 07:53:05,048 - INFO - number of entries in Hamiltonian_features.csv:  202
+2024-12-08 07:53:05,049 - INFO - instance_data_object_uuid eea867d0-285e-462d-94ab-15579c782be7 is already in the feature database.  Skipping it!
+2024-12-08 07:53:05,049 - INFO - parsing ../problem_instances/problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json
+2024-12-08 07:53:05,049 - INFO - problem_instance UUID: 02a8c4e9-9d15-4742-b4cc-7f47f69da0e5
+2024-12-08 07:53:05,049 - INFO - problem_instance short name: Cr_1
+2024-12-08 07:53:05,049 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-08 07:53:05,049 - INFO - task UUID: b24b71b9-971a-4aca-9fc0-7198d16ca9ed...
+2024-12-08 07:53:05,050 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 07:53:05,050 - INFO - attempting to process the Hamiltonian...
+2024-12-08 07:53:05,050 - INFO - number of supporting files: 2
+2024-12-08 07:53:05,050 - INFO - supporting data file UUID: 69a1826c-1bee-4855-8f5f-5df29035bfca.
+2024-12-08 07:53:05,050 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr1_vdz.69a1826c-1bee-4855-8f5f-5df29035bfca.gz.
+2024-12-08 07:53:05,051 - INFO - assuming fcidump.Cr1_vdz.69a1826c-1bee-4855-8f5f-5df29035bfca.gz is an FCIDUMP file.
+2024-12-08 07:53:05,064 - INFO - number of entries in Hamiltonian_features.csv:  202
+2024-12-08 07:53:05,064 - INFO - instance_data_object_uuid 69a1826c-1bee-4855-8f5f-5df29035bfca is already in the feature database.  Skipping it!
+2024-12-08 07:53:05,064 - INFO - supporting data file UUID: 4ead3f70-392f-45e8-aa0d-f5e364d389d7.
+2024-12-08 07:53:05,064 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cr1_vdz.4ead3f70-392f-45e8-aa0d-f5e364d389d7.chk.
+2024-12-08 07:53:05,064 - INFO - assuming Cr1_vdz.4ead3f70-392f-45e8-aa0d-f5e364d389d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 07:53:05,064 - INFO - task UUID: e604a906-55fa-4b3f-bf17-c24a30312b84...
+2024-12-08 07:53:05,065 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 07:53:05,066 - INFO - number of orbitals:  135
+2024-12-08 07:53:05,066 - INFO - too many orbitals!  we are only considering max_num_orbitals 90.
+2024-12-08 07:53:05,066 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-08 07:53:05,066 - INFO - moving on ...
+2024-12-08 07:53:05,066 - INFO - task UUID: f4b120e9-acd0-4c7c-89e2-cc082f52f5cf...
+2024-12-08 07:53:05,067 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 07:53:05,067 - INFO - attempting to process the Hamiltonian...
+2024-12-08 07:53:05,067 - INFO - number of supporting files: 2
+2024-12-08 07:53:05,067 - INFO - supporting data file UUID: efaceb68-6fae-491a-bb90-1e3e3463f010.
+2024-12-08 07:53:05,067 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr1_vtz.efaceb68-6fae-491a-bb90-1e3e3463f010.gz.
+2024-12-08 07:53:05,067 - INFO - assuming fcidump.Cr1_vtz.efaceb68-6fae-491a-bb90-1e3e3463f010.gz is an FCIDUMP file.
+2024-12-08 07:53:05,080 - INFO - number of entries in Hamiltonian_features.csv:  202
+2024-12-08 07:53:05,080 - INFO - did NOT find instance_data_object_uuid efaceb68-6fae-491a-bb90-1e3e3463f010 in database.
+2024-12-08 07:53:05,081 - INFO - Processing instance_data_object_uuid efaceb68-6fae-491a-bb90-1e3e3463f010 ...
+2024-12-08 07:53:05,081 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr1_vtz.efaceb68-6fae-491a-bb90-1e3e3463f010.gz...
+2024-12-08 07:53:05,092 - INFO - Connected (version 2.0, client 0)
+2024-12-08 07:53:05,694 - INFO - Authentication (publickey) successful!
+2024-12-08 07:53:05,710 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-08 07:53:21,867 - INFO - [chan 0] sftp session closed.
+2024-12-08 07:53:21,867 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-08 07:53:21,867 - INFO - decompressing file fcidump.Cr1_vtz.efaceb68-6fae-491a-bb90-1e3e3463f010.gz...
+2024-12-08 07:53:23,079 - INFO - this script has been running for 93.78 hours.
+2024-12-08 07:53:23,080 - INFO - ===============================================
+2024-12-08 07:53:23,080 - INFO - calculating Hamiltonian features...
+2024-12-08 07:53:23,080 - INFO - reading data from fcidump.Cr1_vtz.efaceb68-6fae-491a-bb90-1e3e3463f010
+2024-12-08 07:53:33,275 - INFO - finished reading FCIDUMP data.
+2024-12-08 07:53:33,275 - INFO - data['NORB']: 88
+2024-12-08 07:53:33,275 - INFO - len(data['H1']): 88
+2024-12-08 07:53:33,275 - INFO - ao2mo.restore...
+2024-12-08 07:53:33,406 - INFO - done.
+2024-12-08 07:53:33,406 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-08 07:53:33,406 - INFO - done.
+2024-12-08 07:53:33,406 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-08 08:57:47,751 - INFO - done.
+2024-12-08 08:57:47,751 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-08 09:00:53,583 - INFO - done.
+2024-12-08 09:00:53,583 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-08 09:01:13,999 - INFO - done.
+2024-12-08 09:01:13,999 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-08 09:01:29,517 - INFO - done.
+2024-12-08 09:01:29,517 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-08 09:01:29,518 - INFO - done.
+2024-12-08 09:01:29,518 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-08 09:01:29,518 - INFO - done.
+2024-12-08 09:01:31,646 - INFO - Hamiltonian features calculation run time (seconds): 4088.566445
+2024-12-08 09:01:31,646 - INFO - wrote df_eigs to file: df_eigs.efaceb68-6fae-491a-bb90-1e3e3463f010.bin
+2024-12-08 09:01:31,647 - INFO - deleting file fcidump.Cr1_vtz.efaceb68-6fae-491a-bb90-1e3e3463f010.
+2024-12-08 09:01:31,675 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-08 09:01:31,683 - INFO - this script has been running for 94.92 hours.
+2024-12-08 09:01:31,683 - INFO - supporting data file UUID: 94cd9acd-268f-45c1-a101-1f2aa1ba8c7d.
+2024-12-08 09:01:31,683 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cr1_vtz.94cd9acd-268f-45c1-a101-1f2aa1ba8c7d.chk.
+2024-12-08 09:01:31,683 - INFO - assuming Cr1_vtz.94cd9acd-268f-45c1-a101-1f2aa1ba8c7d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 09:01:31,683 - INFO - parsing ../problem_instances/problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
+2024-12-08 09:01:31,684 - INFO - problem_instance UUID: 8a3787cc-d3d0-42a8-d9a9-7de2aed45208
+2024-12-08 09:01:31,684 - INFO - problem_instance short name: mo_n2_pincer
+2024-12-08 09:01:31,684 - INFO - contains 16 associated tasks (Hamiltonians).
+2024-12-08 09:01:31,684 - INFO - task UUID: aaae8d93-cb88-41ee-8f11-c70cc9b0d7fb...
+2024-12-08 09:01:31,684 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 09:01:31,684 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 09:01:31,684 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 09:01:31,686 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 09:01:31,686 - INFO - attempting to process the Hamiltonian...
+2024-12-08 09:01:31,686 - INFO - number of supporting files: 1
+2024-12-08 09:01:31,686 - INFO - supporting data file UUID: 4476d0ff-9618-4774-9619-e3f223249cea.
+2024-12-08 09:01:31,687 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.16_ts_1over4a_noncan_0.2_new.4476d0ff-9618-4774-9619-e3f223249cea.gz.
+2024-12-08 09:01:31,687 - INFO - assuming fcidump.16_ts_1over4a_noncan_0.2_new.4476d0ff-9618-4774-9619-e3f223249cea.gz is an FCIDUMP file.
+2024-12-08 09:01:31,701 - INFO - number of entries in Hamiltonian_features.csv:  203
+2024-12-08 09:01:31,701 - INFO - instance_data_object_uuid 4476d0ff-9618-4774-9619-e3f223249cea is already in the feature database.  Skipping it!
+2024-12-08 09:01:31,701 - INFO - task UUID: 5547bb48-fac6-4426-91ad-c4853ce421aa...
+2024-12-08 09:01:31,701 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 09:01:31,701 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 09:01:31,701 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 09:01:31,702 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 09:01:31,703 - INFO - attempting to process the Hamiltonian...
+2024-12-08 09:01:31,703 - INFO - number of supporting files: 1
+2024-12-08 09:01:31,703 - INFO - supporting data file UUID: d74d0c01-8507-445b-bec1-f02bafbbfaab.
+2024-12-08 09:01:31,703 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.17_ts_1over4a_noncan_0.2_new.d74d0c01-8507-445b-bec1-f02bafbbfaab.gz.
+2024-12-08 09:01:31,703 - INFO - assuming fcidump.17_ts_1over4a_noncan_0.2_new.d74d0c01-8507-445b-bec1-f02bafbbfaab.gz is an FCIDUMP file.
+2024-12-08 09:01:31,717 - INFO - number of entries in Hamiltonian_features.csv:  203
+2024-12-08 09:01:31,718 - INFO - instance_data_object_uuid d74d0c01-8507-445b-bec1-f02bafbbfaab is already in the feature database.  Skipping it!
+2024-12-08 09:01:31,718 - INFO - task UUID: db75bf65-181b-40c2-b978-26453437c2b0...
+2024-12-08 09:01:31,718 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 09:01:31,718 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 09:01:31,718 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 09:01:31,719 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 09:01:31,720 - INFO - attempting to process the Hamiltonian...
+2024-12-08 09:01:31,720 - INFO - number of supporting files: 1
+2024-12-08 09:01:31,720 - INFO - supporting data file UUID: f6516937-6182-4dae-a39c-f94c0d72bf70.
+2024-12-08 09:01:31,720 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.18_I_noncan_0.2_new.f6516937-6182-4dae-a39c-f94c0d72bf70.gz.
+2024-12-08 09:01:31,720 - INFO - assuming fcidump.18_I_noncan_0.2_new.f6516937-6182-4dae-a39c-f94c0d72bf70.gz is an FCIDUMP file.
+2024-12-08 09:01:31,734 - INFO - number of entries in Hamiltonian_features.csv:  203
+2024-12-08 09:01:31,734 - INFO - instance_data_object_uuid f6516937-6182-4dae-a39c-f94c0d72bf70 is already in the feature database.  Skipping it!
+2024-12-08 09:01:31,734 - INFO - task UUID: ab482d50-9a85-48d9-aa17-83dcbb38614b...
+2024-12-08 09:01:31,734 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 09:01:31,735 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 09:01:31,735 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 09:01:31,736 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 09:01:31,736 - INFO - attempting to process the Hamiltonian...
+2024-12-08 09:01:31,736 - INFO - number of supporting files: 1
+2024-12-08 09:01:31,736 - INFO - supporting data file UUID: 53abfc75-37a3-440c-a023-6e4cbffecd6a.
+2024-12-08 09:01:31,736 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.19_I_noncan_0.2_new.53abfc75-37a3-440c-a023-6e4cbffecd6a.gz.
+2024-12-08 09:01:31,736 - INFO - assuming fcidump.19_I_noncan_0.2_new.53abfc75-37a3-440c-a023-6e4cbffecd6a.gz is an FCIDUMP file.
+2024-12-08 09:01:31,750 - INFO - number of entries in Hamiltonian_features.csv:  203
+2024-12-08 09:01:31,750 - INFO - instance_data_object_uuid 53abfc75-37a3-440c-a023-6e4cbffecd6a is already in the feature database.  Skipping it!
+2024-12-08 09:01:31,750 - INFO - task UUID: b628f4be-582f-4f23-96eb-c8b9e0005e4a...
+2024-12-08 09:01:31,750 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 09:01:31,750 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 09:01:31,751 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 09:01:31,752 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 09:01:31,752 - INFO - attempting to process the Hamiltonian...
+2024-12-08 09:01:31,752 - INFO - number of supporting files: 1
+2024-12-08 09:01:31,752 - INFO - supporting data file UUID: 3527a125-6e74-4df9-a9ac-ebba7d8b84ff.
+2024-12-08 09:01:31,752 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz.
+2024-12-08 09:01:31,752 - INFO - assuming fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz is an FCIDUMP file.
+2024-12-08 09:01:31,766 - INFO - number of entries in Hamiltonian_features.csv:  203
+2024-12-08 09:01:31,766 - INFO - instance_data_object_uuid 3527a125-6e74-4df9-a9ac-ebba7d8b84ff is already in the feature database.  Skipping it!
+2024-12-08 09:01:31,767 - INFO - task UUID: c436c481-00d1-49ec-8d0e-0a5e83a8df19...
+2024-12-08 09:01:31,767 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 09:01:31,767 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 09:01:31,767 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 09:01:31,768 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 09:01:31,769 - INFO - attempting to process the Hamiltonian...
+2024-12-08 09:01:31,769 - INFO - number of supporting files: 1
+2024-12-08 09:01:31,769 - INFO - supporting data file UUID: 7fc6d81a-8e1c-436f-ade2-93aed1dfee42.
+2024-12-08 09:01:31,769 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz.
+2024-12-08 09:01:31,769 - INFO - assuming fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz is an FCIDUMP file.
+2024-12-08 09:01:31,782 - INFO - number of entries in Hamiltonian_features.csv:  203
+2024-12-08 09:01:31,783 - INFO - instance_data_object_uuid 7fc6d81a-8e1c-436f-ade2-93aed1dfee42 is already in the feature database.  Skipping it!
+2024-12-08 09:01:31,783 - INFO - task UUID: 349e9cbe-d675-411f-b6b8-be846c27902c...
+2024-12-08 09:01:31,783 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 09:01:31,783 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 09:01:31,783 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 09:01:31,784 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 09:01:31,785 - INFO - attempting to process the Hamiltonian...
+2024-12-08 09:01:31,785 - INFO - number of supporting files: 1
+2024-12-08 09:01:31,785 - INFO - supporting data file UUID: 2e1dab84-5b1a-4521-8d36-78117ab88bbd.
+2024-12-08 09:01:31,785 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.22_pc-_noncan_0.2_new.2e1dab84-5b1a-4521-8d36-78117ab88bbd.gz.
+2024-12-08 09:01:31,785 - INFO - assuming fcidump.22_pc-_noncan_0.2_new.2e1dab84-5b1a-4521-8d36-78117ab88bbd.gz is an FCIDUMP file.
+2024-12-08 09:01:31,798 - INFO - number of entries in Hamiltonian_features.csv:  203
+2024-12-08 09:01:31,799 - INFO - instance_data_object_uuid 2e1dab84-5b1a-4521-8d36-78117ab88bbd is already in the feature database.  Skipping it!
+2024-12-08 09:01:31,799 - INFO - task UUID: 3eccbccf-e84a-44b9-b775-cef772cd84f0...
+2024-12-08 09:01:31,799 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 09:01:31,799 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 09:01:31,799 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 09:01:31,800 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 09:01:31,801 - INFO - attempting to process the Hamiltonian...
+2024-12-08 09:01:31,801 - INFO - number of supporting files: 1
+2024-12-08 09:01:31,801 - INFO - supporting data file UUID: 21b0efe8-adc7-44c2-ac49-671cc4b4a1ee.
+2024-12-08 09:01:31,801 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.23_pc-_noncan_0.2_new.21b0efe8-adc7-44c2-ac49-671cc4b4a1ee.gz.
+2024-12-08 09:01:31,801 - INFO - assuming fcidump.23_pc-_noncan_0.2_new.21b0efe8-adc7-44c2-ac49-671cc4b4a1ee.gz is an FCIDUMP file.
+2024-12-08 09:01:31,814 - INFO - number of entries in Hamiltonian_features.csv:  203
+2024-12-08 09:01:31,815 - INFO - instance_data_object_uuid 21b0efe8-adc7-44c2-ac49-671cc4b4a1ee is already in the feature database.  Skipping it!
+2024-12-08 09:01:31,815 - INFO - task UUID: 4c240146-6b8b-4fa5-88e4-41cbd39c8ac3...
+2024-12-08 09:01:31,815 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 09:01:31,815 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 09:01:31,815 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 09:01:31,816 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 09:01:31,817 - INFO - attempting to process the Hamiltonian...
+2024-12-08 09:01:31,817 - INFO - number of supporting files: 1
+2024-12-08 09:01:31,817 - INFO - supporting data file UUID: b96f67e6-fafe-4ccd-ac6f-67afb52f3835.
+2024-12-08 09:01:31,817 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz.
+2024-12-08 09:01:31,817 - INFO - assuming fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz is an FCIDUMP file.
+2024-12-08 09:01:31,831 - INFO - number of entries in Hamiltonian_features.csv:  203
+2024-12-08 09:01:31,831 - INFO - instance_data_object_uuid b96f67e6-fafe-4ccd-ac6f-67afb52f3835 is already in the feature database.  Skipping it!
+2024-12-08 09:01:31,831 - INFO - task UUID: c582e543-075c-4fa1-b189-5e7455286d82...
+2024-12-08 09:01:31,831 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 09:01:31,831 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 09:01:31,831 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 09:01:31,832 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 09:01:31,833 - INFO - attempting to process the Hamiltonian...
+2024-12-08 09:01:31,833 - INFO - number of supporting files: 1
+2024-12-08 09:01:31,833 - INFO - supporting data file UUID: 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.
+2024-12-08 09:01:31,833 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz.
+2024-12-08 09:01:31,833 - INFO - assuming fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz is an FCIDUMP file.
+2024-12-08 09:01:31,847 - INFO - number of entries in Hamiltonian_features.csv:  203
+2024-12-08 09:01:31,848 - INFO - instance_data_object_uuid 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4 is already in the feature database.  Skipping it!
+2024-12-08 09:01:31,848 - INFO - task UUID: 3fa3940d-8a68-44ae-9223-7346404651e6...
+2024-12-08 09:01:31,848 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 09:01:31,848 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 09:01:31,848 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 09:01:31,849 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 09:01:31,850 - INFO - attempting to process the Hamiltonian...
+2024-12-08 09:01:31,850 - INFO - number of supporting files: 1
+2024-12-08 09:01:31,850 - INFO - supporting data file UUID: bed1771c-394c-44e6-93e3-ca41732326d2.
+2024-12-08 09:01:31,850 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz.
+2024-12-08 09:01:31,850 - INFO - assuming fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz is an FCIDUMP file.
+2024-12-08 09:01:31,863 - INFO - number of entries in Hamiltonian_features.csv:  203
+2024-12-08 09:01:31,864 - INFO - instance_data_object_uuid bed1771c-394c-44e6-93e3-ca41732326d2 is already in the feature database.  Skipping it!
+2024-12-08 09:01:31,864 - INFO - task UUID: eadd62e9-ee3d-4193-94de-7735a529edce...
+2024-12-08 09:01:31,864 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 09:01:31,864 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 09:01:31,864 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 09:01:31,865 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 09:01:31,866 - INFO - attempting to process the Hamiltonian...
+2024-12-08 09:01:31,866 - INFO - number of supporting files: 1
+2024-12-08 09:01:31,866 - INFO - supporting data file UUID: 98016425-092d-41a4-b397-9b4b237c582a.
+2024-12-08 09:01:31,866 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz.
+2024-12-08 09:01:31,866 - INFO - assuming fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz is an FCIDUMP file.
+2024-12-08 09:01:31,881 - INFO - number of entries in Hamiltonian_features.csv:  203
+2024-12-08 09:01:31,881 - INFO - instance_data_object_uuid 98016425-092d-41a4-b397-9b4b237c582a is already in the feature database.  Skipping it!
+2024-12-08 09:01:31,881 - INFO - task UUID: b900c4a3-fe87-4df7-96b7-2767ccdc1d56...
+2024-12-08 09:01:31,881 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 09:01:31,881 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 09:01:31,882 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 09:01:31,883 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 09:01:31,883 - INFO - attempting to process the Hamiltonian...
+2024-12-08 09:01:31,884 - INFO - number of supporting files: 1
+2024-12-08 09:01:31,884 - INFO - supporting data file UUID: e03635b0-a537-4a58-9f3e-c7114715e47d.
+2024-12-08 09:01:31,884 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz.
+2024-12-08 09:01:31,884 - INFO - assuming fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz is an FCIDUMP file.
+2024-12-08 09:01:31,899 - INFO - number of entries in Hamiltonian_features.csv:  203
+2024-12-08 09:01:31,899 - INFO - instance_data_object_uuid e03635b0-a537-4a58-9f3e-c7114715e47d is already in the feature database.  Skipping it!
+2024-12-08 09:01:31,899 - INFO - task UUID: 7fc4c1d7-3469-40a3-9cd8-4354b6acf01d...
+2024-12-08 09:01:31,899 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 09:01:31,899 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 09:01:31,899 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 09:01:31,901 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 09:01:31,901 - INFO - attempting to process the Hamiltonian...
+2024-12-08 09:01:31,901 - INFO - number of supporting files: 1
+2024-12-08 09:01:31,901 - INFO - supporting data file UUID: f7797f63-30ab-40e0-8ca6-042c9aa932b4.
+2024-12-08 09:01:31,901 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz.
+2024-12-08 09:01:31,901 - INFO - assuming fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz is an FCIDUMP file.
+2024-12-08 09:01:31,915 - INFO - number of entries in Hamiltonian_features.csv:  203
+2024-12-08 09:01:31,916 - INFO - instance_data_object_uuid f7797f63-30ab-40e0-8ca6-042c9aa932b4 is already in the feature database.  Skipping it!
+2024-12-08 09:01:31,916 - INFO - task UUID: 09b81c3d-aee1-4bc3-98ce-a72da477b108...
+2024-12-08 09:01:31,916 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 09:01:31,916 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 09:01:31,916 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 09:01:31,917 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 09:01:31,917 - INFO - attempting to process the Hamiltonian...
+2024-12-08 09:01:31,918 - INFO - number of supporting files: 1
+2024-12-08 09:01:31,918 - INFO - supporting data file UUID: e701d53e-63fe-47f1-b727-39457c9207e6.
+2024-12-08 09:01:31,918 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz.
+2024-12-08 09:01:31,918 - INFO - assuming fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz is an FCIDUMP file.
+2024-12-08 09:01:31,931 - INFO - number of entries in Hamiltonian_features.csv:  203
+2024-12-08 09:01:31,931 - INFO - instance_data_object_uuid e701d53e-63fe-47f1-b727-39457c9207e6 is already in the feature database.  Skipping it!
+2024-12-08 09:01:31,932 - INFO - task UUID: 87d59f7c-e397-42dc-aa6e-00200d8697aa...
+2024-12-08 09:01:31,932 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 09:01:31,932 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 09:01:31,932 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 09:01:31,933 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 09:01:31,933 - INFO - attempting to process the Hamiltonian...
+2024-12-08 09:01:31,933 - INFO - number of supporting files: 1
+2024-12-08 09:01:31,933 - INFO - supporting data file UUID: 21abd0b3-b2cb-4a8a-812e-a8706542f429.
+2024-12-08 09:01:31,933 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz.
+2024-12-08 09:01:31,934 - INFO - assuming fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz is an FCIDUMP file.
+2024-12-08 09:01:31,947 - INFO - number of entries in Hamiltonian_features.csv:  203
+2024-12-08 09:01:31,947 - INFO - instance_data_object_uuid 21abd0b3-b2cb-4a8a-812e-a8706542f429 is already in the feature database.  Skipping it!
+2024-12-08 09:01:31,947 - INFO - parsing ../problem_instances/problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json
+2024-12-08 09:01:31,947 - INFO - problem_instance UUID: 1c3155e0-3679-4eff-bed0-57a1082672c3
+2024-12-08 09:01:31,947 - INFO - problem_instance short name: c_o_0
+2024-12-08 09:01:31,947 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-08 09:01:31,947 - INFO - task UUID: 02588640-a5ae-48e6-b28b-f6759886ab70...
+2024-12-08 09:01:31,949 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 09:01:31,949 - INFO - attempting to process the Hamiltonian...
+2024-12-08 09:01:31,949 - INFO - number of supporting files: 2
+2024-12-08 09:01:31,949 - INFO - supporting data file UUID: 5de3dbbd-1d79-45c9-ac75-4140ae123baa.
+2024-12-08 09:01:31,949 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz.
+2024-12-08 09:01:31,949 - INFO - assuming fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz is an FCIDUMP file.
+2024-12-08 09:01:31,962 - INFO - number of entries in Hamiltonian_features.csv:  203
+2024-12-08 09:01:31,963 - INFO - instance_data_object_uuid 5de3dbbd-1d79-45c9-ac75-4140ae123baa is already in the feature database.  Skipping it!
+2024-12-08 09:01:31,963 - INFO - supporting data file UUID: b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.
+2024-12-08 09:01:31,963 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk.
+2024-12-08 09:01:31,963 - INFO - assuming c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 09:01:31,963 - INFO - task UUID: 7ea61c79-c0e5-453b-8fd0-b176cb8821a7...
+2024-12-08 09:01:31,964 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 09:01:31,964 - INFO - number of orbitals:  110
+2024-12-08 09:01:31,964 - INFO - too many orbitals!  we are only considering max_num_orbitals 90.
+2024-12-08 09:01:31,964 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-08 09:01:31,964 - INFO - moving on ...
+2024-12-08 09:01:31,964 - INFO - task UUID: a92f6594-5ccc-4385-9cb5-8c21b4407dcf...
+2024-12-08 09:01:31,965 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 09:01:31,966 - INFO - attempting to process the Hamiltonian...
+2024-12-08 09:01:31,966 - INFO - number of supporting files: 2
+2024-12-08 09:01:31,966 - INFO - supporting data file UUID: 2b749f51-9ea9-41c4-9f67-e9c8334478c4.
+2024-12-08 09:01:31,966 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVTZ.2b749f51-9ea9-41c4-9f67-e9c8334478c4.gz.
+2024-12-08 09:01:31,966 - INFO - assuming fcidump.c_o_cc-pVTZ.2b749f51-9ea9-41c4-9f67-e9c8334478c4.gz is an FCIDUMP file.
+2024-12-08 09:01:31,979 - INFO - number of entries in Hamiltonian_features.csv:  203
+2024-12-08 09:01:31,979 - INFO - instance_data_object_uuid 2b749f51-9ea9-41c4-9f67-e9c8334478c4 is already in the feature database.  Skipping it!
+2024-12-08 09:01:31,979 - INFO - supporting data file UUID: 362780fa-e430-4477-abe0-cef3e01f4bc8.
+2024-12-08 09:01:31,979 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVTZ.362780fa-e430-4477-abe0-cef3e01f4bc8.chk.
+2024-12-08 09:01:31,980 - INFO - assuming c_o_cc-pVTZ.362780fa-e430-4477-abe0-cef3e01f4bc8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 09:01:31,980 - INFO - parsing ../problem_instances/problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json
+2024-12-08 09:01:31,980 - INFO - problem_instance UUID: d5c7ab73-dfc1-499e-9027-601476004107
+2024-12-08 09:01:31,980 - INFO - problem_instance short name: Cu_1
+2024-12-08 09:01:31,980 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-08 09:01:31,980 - INFO - task UUID: 5f5fee92-5821-4d38-a54a-d204660f205f...
+2024-12-08 09:01:31,981 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 09:01:31,981 - INFO - attempting to process the Hamiltonian...
+2024-12-08 09:01:31,981 - INFO - number of supporting files: 2
+2024-12-08 09:01:31,981 - INFO - supporting data file UUID: 6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.
+2024-12-08 09:01:31,981 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu1_vdz.6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.gz.
+2024-12-08 09:01:31,981 - INFO - assuming fcidump.Cu1_vdz.6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.gz is an FCIDUMP file.
+2024-12-08 09:01:31,995 - INFO - number of entries in Hamiltonian_features.csv:  203
+2024-12-08 09:01:31,995 - INFO - instance_data_object_uuid 6facf2d4-6cb3-49b6-8b66-3bd21c1461ec is already in the feature database.  Skipping it!
+2024-12-08 09:01:31,995 - INFO - supporting data file UUID: 36737c9f-2f69-4963-91a1-daf7a2a3fcfd.
+2024-12-08 09:01:31,995 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cu1_vdz.36737c9f-2f69-4963-91a1-daf7a2a3fcfd.chk.
+2024-12-08 09:01:31,995 - INFO - assuming Cu1_vdz.36737c9f-2f69-4963-91a1-daf7a2a3fcfd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 09:01:31,995 - INFO - task UUID: 1c7f5399-8982-4daf-81a5-7cef4e4588cc...
+2024-12-08 09:01:31,996 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 09:01:31,996 - INFO - attempting to process the Hamiltonian...
+2024-12-08 09:01:31,996 - INFO - number of supporting files: 2
+2024-12-08 09:01:31,996 - INFO - supporting data file UUID: 68952c71-d281-40fa-bcd2-cb0352f70a89.
+2024-12-08 09:01:31,996 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu1_vtz.68952c71-d281-40fa-bcd2-cb0352f70a89.gz.
+2024-12-08 09:01:31,996 - INFO - assuming fcidump.Cu1_vtz.68952c71-d281-40fa-bcd2-cb0352f70a89.gz is an FCIDUMP file.
+2024-12-08 09:01:32,010 - INFO - number of entries in Hamiltonian_features.csv:  203
+2024-12-08 09:01:32,011 - INFO - did NOT find instance_data_object_uuid 68952c71-d281-40fa-bcd2-cb0352f70a89 in database.
+2024-12-08 09:01:32,011 - INFO - Processing instance_data_object_uuid 68952c71-d281-40fa-bcd2-cb0352f70a89 ...
+2024-12-08 09:01:32,011 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu1_vtz.68952c71-d281-40fa-bcd2-cb0352f70a89.gz...
+2024-12-08 09:01:32,016 - INFO - Connected (version 2.0, client 0)
+2024-12-08 09:01:32,533 - INFO - Authentication (publickey) successful!
+2024-12-08 09:01:32,551 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-08 09:01:55,110 - INFO - [chan 0] sftp session closed.
+2024-12-08 09:01:55,111 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-08 09:01:55,111 - INFO - decompressing file fcidump.Cu1_vtz.68952c71-d281-40fa-bcd2-cb0352f70a89.gz...
+2024-12-08 09:01:57,105 - INFO - this script has been running for 94.92 hours.
+2024-12-08 09:01:57,105 - INFO - ===============================================
+2024-12-08 09:01:57,105 - INFO - calculating Hamiltonian features...
+2024-12-08 09:01:57,105 - INFO - reading data from fcidump.Cu1_vtz.68952c71-d281-40fa-bcd2-cb0352f70a89
+2024-12-08 09:02:13,615 - INFO - finished reading FCIDUMP data.
+2024-12-08 09:02:13,615 - INFO - data['NORB']: 88
+2024-12-08 09:02:13,615 - INFO - len(data['H1']): 88
+2024-12-08 09:02:13,615 - INFO - ao2mo.restore...
+2024-12-08 09:02:13,739 - INFO - done.
+2024-12-08 09:02:13,739 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-08 09:02:13,740 - INFO - done.
+2024-12-08 09:02:13,740 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-08 10:59:22,137 - INFO - done.
+2024-12-08 10:59:22,137 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-08 11:11:34,032 - INFO - done.
+2024-12-08 11:11:34,032 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-08 11:13:00,234 - INFO - done.
+2024-12-08 11:13:00,234 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-08 11:13:16,351 - INFO - done.
+2024-12-08 11:13:16,351 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-08 11:13:16,352 - INFO - done.
+2024-12-08 11:13:16,352 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-08 11:13:16,352 - INFO - done.
+2024-12-08 11:13:23,201 - INFO - Hamiltonian features calculation run time (seconds): 7886.096136
+2024-12-08 11:13:23,201 - INFO - wrote df_eigs to file: df_eigs.68952c71-d281-40fa-bcd2-cb0352f70a89.bin
+2024-12-08 11:13:23,201 - INFO - deleting file fcidump.Cu1_vtz.68952c71-d281-40fa-bcd2-cb0352f70a89.
+2024-12-08 11:13:23,245 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-08 11:13:23,252 - INFO - this script has been running for 97.12 hours.
+2024-12-08 11:13:23,252 - INFO - supporting data file UUID: d9bbc858-2cef-43ee-896f-c9059d2b13b5.
+2024-12-08 11:13:23,252 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cu1_vtz.d9bbc858-2cef-43ee-896f-c9059d2b13b5.chk.
+2024-12-08 11:13:23,252 - INFO - assuming Cu1_vtz.d9bbc858-2cef-43ee-896f-c9059d2b13b5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 11:13:23,253 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
+2024-12-08 11:13:23,253 - INFO - problem_instance UUID: 3d3b9e8a-7842-4ca1-bd82-eddb9804972d
+2024-12-08 11:13:23,253 - INFO - problem_instance short name: planted_solution_0001
+2024-12-08 11:13:23,253 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-08 11:13:23,253 - INFO - task UUID: be3812d3-5975-4736-8a23-96d64e50e66a...
+2024-12-08 11:13:23,254 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 11:13:23,254 - INFO - attempting to process the Hamiltonian...
+2024-12-08 11:13:23,254 - INFO - number of supporting files: 1
+2024-12-08 11:13:23,254 - INFO - supporting data file UUID: 3add17d8-cb86-4ae5-8474-96d272269d80.
+2024-12-08 11:13:23,254 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz.
+2024-12-08 11:13:23,254 - INFO - assuming fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz is an FCIDUMP file.
+2024-12-08 11:13:23,268 - INFO - number of entries in Hamiltonian_features.csv:  204
+2024-12-08 11:13:23,268 - INFO - instance_data_object_uuid 3add17d8-cb86-4ae5-8474-96d272269d80 is already in the feature database.  Skipping it!
+2024-12-08 11:13:23,268 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
+2024-12-08 11:13:23,268 - INFO - problem_instance UUID: 766ba2da-e72a-4e03-a739-f97269026fc4
+2024-12-08 11:13:23,268 - INFO - problem_instance short name: planted_solution_0011
+2024-12-08 11:13:23,268 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-08 11:13:23,268 - INFO - task UUID: 0021e256-8e13-42db-839d-e9155e8af82c...
+2024-12-08 11:13:23,269 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 11:13:23,269 - INFO - attempting to process the Hamiltonian...
+2024-12-08 11:13:23,269 - INFO - number of supporting files: 1
+2024-12-08 11:13:23,270 - INFO - supporting data file UUID: befcf6f0-cfcb-49b7-b661-de48ad8a44c8.
+2024-12-08 11:13:23,270 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz.
+2024-12-08 11:13:23,270 - INFO - assuming fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz is an FCIDUMP file.
+2024-12-08 11:13:23,282 - INFO - number of entries in Hamiltonian_features.csv:  204
+2024-12-08 11:13:23,283 - INFO - instance_data_object_uuid befcf6f0-cfcb-49b7-b661-de48ad8a44c8 is already in the feature database.  Skipping it!
+2024-12-08 11:13:23,283 - INFO - parsing ../problem_instances/problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
+2024-12-08 11:13:23,283 - INFO - problem_instance UUID: a8895776-3583-4884-fbc7-d6f9df21a7ac
+2024-12-08 11:13:23,283 - INFO - problem_instance short name: fe_red
+2024-12-08 11:13:23,283 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-08 11:13:23,283 - INFO - task UUID: 4970c526-817f-4c04-8d7e-797526d5948d...
+2024-12-08 11:13:23,283 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 11:13:23,283 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 11:13:23,283 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 11:13:23,284 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 11:13:23,285 - INFO - attempting to process the Hamiltonian...
+2024-12-08 11:13:23,285 - INFO - number of supporting files: 1
+2024-12-08 11:13:23,285 - INFO - supporting data file UUID: 79e71b3e-6364-4972-b4b3-07841fa8ba97.
+2024-12-08 11:13:23,285 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.gz.
+2024-12-08 11:13:23,285 - INFO - assuming fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.gz is an FCIDUMP file.
+2024-12-08 11:13:23,297 - INFO - number of entries in Hamiltonian_features.csv:  204
+2024-12-08 11:13:23,298 - INFO - instance_data_object_uuid 79e71b3e-6364-4972-b4b3-07841fa8ba97 is already in the feature database.  Skipping it!
+2024-12-08 11:13:23,298 - INFO - task UUID: d27fb590-4e90-4d5a-bdb8-37fbf22f528b...
+2024-12-08 11:13:23,298 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 11:13:23,298 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 11:13:23,298 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 11:13:23,299 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 11:13:23,299 - INFO - attempting to process the Hamiltonian...
+2024-12-08 11:13:23,299 - INFO - number of supporting files: 1
+2024-12-08 11:13:23,299 - INFO - supporting data file UUID: e8f72c80-2fde-4bdc-ac1e-07220942f1c2.
+2024-12-08 11:13:23,299 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.51_6acme_0.2_old.e8f72c80-2fde-4bdc-ac1e-07220942f1c2.gz.
+2024-12-08 11:13:23,300 - INFO - assuming fcidump.51_6acme_0.2_old.e8f72c80-2fde-4bdc-ac1e-07220942f1c2.gz is an FCIDUMP file.
+2024-12-08 11:13:23,312 - INFO - number of entries in Hamiltonian_features.csv:  204
+2024-12-08 11:13:23,312 - INFO - instance_data_object_uuid e8f72c80-2fde-4bdc-ac1e-07220942f1c2 is already in the feature database.  Skipping it!
+2024-12-08 11:13:23,312 - INFO - task UUID: a7cd2501-2f67-4fcd-b428-f6620f3596fe...
+2024-12-08 11:13:23,312 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 11:13:23,312 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 11:13:23,312 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 11:13:23,313 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 11:13:23,314 - INFO - attempting to process the Hamiltonian...
+2024-12-08 11:13:23,314 - INFO - number of supporting files: 1
+2024-12-08 11:13:23,314 - INFO - supporting data file UUID: 4854c3ff-b3ce-462b-ab8e-0b132cd880d0.
+2024-12-08 11:13:23,314 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.52_6acme_0.2_old.4854c3ff-b3ce-462b-ab8e-0b132cd880d0.gz.
+2024-12-08 11:13:23,314 - INFO - assuming fcidump.52_6acme_0.2_old.4854c3ff-b3ce-462b-ab8e-0b132cd880d0.gz is an FCIDUMP file.
+2024-12-08 11:13:23,326 - INFO - number of entries in Hamiltonian_features.csv:  204
+2024-12-08 11:13:23,326 - INFO - instance_data_object_uuid 4854c3ff-b3ce-462b-ab8e-0b132cd880d0 is already in the feature database.  Skipping it!
+2024-12-08 11:13:23,327 - INFO - task UUID: d3bcc63c-57ad-4346-8290-e36447186440...
+2024-12-08 11:13:23,327 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 11:13:23,327 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 11:13:23,327 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 11:13:23,328 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 11:13:23,328 - INFO - attempting to process the Hamiltonian...
+2024-12-08 11:13:23,328 - INFO - number of supporting files: 1
+2024-12-08 11:13:23,329 - INFO - supporting data file UUID: 379a0693-4ac3-4ff0-be33-7be3f6cad84f.
+2024-12-08 11:13:23,329 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.gz.
+2024-12-08 11:13:23,329 - INFO - assuming fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.gz is an FCIDUMP file.
+2024-12-08 11:13:23,342 - INFO - number of entries in Hamiltonian_features.csv:  204
+2024-12-08 11:13:23,342 - INFO - instance_data_object_uuid 379a0693-4ac3-4ff0-be33-7be3f6cad84f is already in the feature database.  Skipping it!
+2024-12-08 11:13:23,342 - INFO - task UUID: 41907f9f-923d-49e3-80a9-519962110ae7...
+2024-12-08 11:13:23,342 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 11:13:23,342 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 11:13:23,342 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 11:13:23,343 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 11:13:23,344 - INFO - attempting to process the Hamiltonian...
+2024-12-08 11:13:23,344 - INFO - number of supporting files: 1
+2024-12-08 11:13:23,344 - INFO - supporting data file UUID: 22ab7092-61bb-401f-ac43-912ec10ea48b.
+2024-12-08 11:13:23,344 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.54_ts56_0.2_old.22ab7092-61bb-401f-ac43-912ec10ea48b.gz.
+2024-12-08 11:13:23,344 - INFO - assuming fcidump.54_ts56_0.2_old.22ab7092-61bb-401f-ac43-912ec10ea48b.gz is an FCIDUMP file.
+2024-12-08 11:13:23,357 - INFO - number of entries in Hamiltonian_features.csv:  204
+2024-12-08 11:13:23,357 - INFO - instance_data_object_uuid 22ab7092-61bb-401f-ac43-912ec10ea48b is already in the feature database.  Skipping it!
+2024-12-08 11:13:23,357 - INFO - task UUID: ad9ceeaf-d7be-46b7-95a9-15bfd33f5022...
+2024-12-08 11:13:23,357 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 11:13:23,357 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 11:13:23,357 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 11:13:23,358 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 11:13:23,359 - INFO - attempting to process the Hamiltonian...
+2024-12-08 11:13:23,359 - INFO - number of supporting files: 1
+2024-12-08 11:13:23,359 - INFO - supporting data file UUID: 8a8780b0-a0ba-4b7e-9847-589302123e86.
+2024-12-08 11:13:23,359 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.55_ts56_0.2_old.8a8780b0-a0ba-4b7e-9847-589302123e86.gz.
+2024-12-08 11:13:23,359 - INFO - assuming fcidump.55_ts56_0.2_old.8a8780b0-a0ba-4b7e-9847-589302123e86.gz is an FCIDUMP file.
+2024-12-08 11:13:23,372 - INFO - number of entries in Hamiltonian_features.csv:  204
+2024-12-08 11:13:23,372 - INFO - instance_data_object_uuid 8a8780b0-a0ba-4b7e-9847-589302123e86 is already in the feature database.  Skipping it!
+2024-12-08 11:13:23,372 - INFO - task UUID: adecdd92-73c7-416d-90da-b7a3da7ed50b...
+2024-12-08 11:13:23,372 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 11:13:23,373 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 11:13:23,373 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 11:13:23,374 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 11:13:23,374 - INFO - attempting to process the Hamiltonian...
+2024-12-08 11:13:23,374 - INFO - number of supporting files: 1
+2024-12-08 11:13:23,374 - INFO - supporting data file UUID: e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.
+2024-12-08 11:13:23,374 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.gz.
+2024-12-08 11:13:23,374 - INFO - assuming fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.gz is an FCIDUMP file.
+2024-12-08 11:13:23,388 - INFO - number of entries in Hamiltonian_features.csv:  204
+2024-12-08 11:13:23,389 - INFO - instance_data_object_uuid e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e is already in the feature database.  Skipping it!
+2024-12-08 11:13:23,389 - INFO - task UUID: 03c70feb-49b8-4113-831a-05e3ae55c66b...
+2024-12-08 11:13:23,389 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 11:13:23,389 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 11:13:23,389 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 11:13:23,390 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 11:13:23,391 - INFO - attempting to process the Hamiltonian...
+2024-12-08 11:13:23,391 - INFO - number of supporting files: 1
+2024-12-08 11:13:23,391 - INFO - supporting data file UUID: eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.
+2024-12-08 11:13:23,391 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.57_5_0.2_old.eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.gz.
+2024-12-08 11:13:23,391 - INFO - assuming fcidump.57_5_0.2_old.eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.gz is an FCIDUMP file.
+2024-12-08 11:13:23,404 - INFO - number of entries in Hamiltonian_features.csv:  204
+2024-12-08 11:13:23,405 - INFO - instance_data_object_uuid eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047 is already in the feature database.  Skipping it!
+2024-12-08 11:13:23,405 - INFO - task UUID: 0e936335-6370-4587-92f0-02eafaf650ed...
+2024-12-08 11:13:23,405 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 11:13:23,405 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 11:13:23,405 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 11:13:23,406 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 11:13:23,407 - INFO - attempting to process the Hamiltonian...
+2024-12-08 11:13:23,407 - INFO - number of supporting files: 1
+2024-12-08 11:13:23,407 - INFO - supporting data file UUID: 5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.
+2024-12-08 11:13:23,407 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.58_5_0.2_old.5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.gz.
+2024-12-08 11:13:23,407 - INFO - assuming fcidump.58_5_0.2_old.5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.gz is an FCIDUMP file.
+2024-12-08 11:13:23,421 - INFO - number of entries in Hamiltonian_features.csv:  204
+2024-12-08 11:13:23,421 - INFO - instance_data_object_uuid 5f3178b5-0ad3-469a-ae08-e9ecdc637ed3 is already in the feature database.  Skipping it!
+2024-12-08 11:13:23,421 - INFO - parsing ../problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json
+2024-12-08 11:13:23,421 - INFO - problem_instance UUID: 3f141f05-532b-478d-b38a-2ae07baadc88
+2024-12-08 11:13:23,421 - INFO - problem_instance short name: na_cl_0
+2024-12-08 11:13:23,421 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-08 11:13:23,421 - INFO - task UUID: da831b60-89ce-4c01-96f9-c9f8a4512aab...
+2024-12-08 11:13:23,422 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 11:13:23,422 - INFO - attempting to process the Hamiltonian...
+2024-12-08 11:13:23,423 - INFO - number of supporting files: 2
+2024-12-08 11:13:23,423 - INFO - supporting data file UUID: cd31956d-bef5-4112-9959-510170644e72.
+2024-12-08 11:13:23,423 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz.
+2024-12-08 11:13:23,423 - INFO - assuming fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz is an FCIDUMP file.
+2024-12-08 11:13:23,435 - INFO - number of entries in Hamiltonian_features.csv:  204
+2024-12-08 11:13:23,435 - INFO - instance_data_object_uuid cd31956d-bef5-4112-9959-510170644e72 is already in the feature database.  Skipping it!
+2024-12-08 11:13:23,435 - INFO - supporting data file UUID: 54f78447-2f62-48c7-a584-037808c4e08c.
+2024-12-08 11:13:23,435 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk.
+2024-12-08 11:13:23,435 - INFO - assuming na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 11:13:23,435 - INFO - task UUID: a2f9649f-0f47-4a5d-a6a7-b0bebc848797...
+2024-12-08 11:13:23,436 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 11:13:23,436 - INFO - number of orbitals:  118
+2024-12-08 11:13:23,436 - INFO - too many orbitals!  we are only considering max_num_orbitals 90.
+2024-12-08 11:13:23,436 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-08 11:13:23,436 - INFO - moving on ...
+2024-12-08 11:13:23,436 - INFO - task UUID: 01ec60f7-d38a-4c33-a498-659a388e10ee...
+2024-12-08 11:13:23,437 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 11:13:23,437 - INFO - attempting to process the Hamiltonian...
+2024-12-08 11:13:23,437 - INFO - number of supporting files: 2
+2024-12-08 11:13:23,437 - INFO - supporting data file UUID: 444f3f27-904b-463f-b2f2-c92686c9637d.
+2024-12-08 11:13:23,437 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na_cl_cc-pVTZ.444f3f27-904b-463f-b2f2-c92686c9637d.gz.
+2024-12-08 11:13:23,438 - INFO - assuming fcidump.na_cl_cc-pVTZ.444f3f27-904b-463f-b2f2-c92686c9637d.gz is an FCIDUMP file.
+2024-12-08 11:13:23,450 - INFO - number of entries in Hamiltonian_features.csv:  204
+2024-12-08 11:13:23,450 - INFO - instance_data_object_uuid 444f3f27-904b-463f-b2f2-c92686c9637d is already in the feature database.  Skipping it!
+2024-12-08 11:13:23,450 - INFO - supporting data file UUID: 0a9b8f1f-bdb0-4fd4-b9c5-724d4783d7af.
+2024-12-08 11:13:23,451 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na_cl_cc-pVTZ.0a9b8f1f-bdb0-4fd4-b9c5-724d4783d7af.chk.
+2024-12-08 11:13:23,451 - INFO - assuming na_cl_cc-pVTZ.0a9b8f1f-bdb0-4fd4-b9c5-724d4783d7af.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 11:13:23,451 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
+2024-12-08 11:13:23,451 - INFO - problem_instance UUID: a37c86c0-1937-4f05-83ab-08a5fd104b7e
+2024-12-08 11:13:23,451 - INFO - problem_instance short name: planted_solution_0003
+2024-12-08 11:13:23,451 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-08 11:13:23,451 - INFO - task UUID: 472bbfb1-c081-4df6-b966-32ce1194ab8c...
+2024-12-08 11:13:23,452 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 11:13:23,452 - INFO - attempting to process the Hamiltonian...
+2024-12-08 11:13:23,452 - INFO - number of supporting files: 1
+2024-12-08 11:13:23,452 - INFO - supporting data file UUID: efddd28a-383d-4929-9335-22e54ba2ffbe.
+2024-12-08 11:13:23,452 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz.
+2024-12-08 11:13:23,452 - INFO - assuming fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz is an FCIDUMP file.
+2024-12-08 11:13:23,465 - INFO - number of entries in Hamiltonian_features.csv:  204
+2024-12-08 11:13:23,465 - INFO - instance_data_object_uuid efddd28a-383d-4929-9335-22e54ba2ffbe is already in the feature database.  Skipping it!
+2024-12-08 11:13:23,466 - INFO - parsing ../problem_instances/problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json
+2024-12-08 11:13:23,466 - INFO - problem_instance UUID: 11c8be98-d9c9-40ea-8d88-ea8c555028f6
+2024-12-08 11:13:23,466 - INFO - problem_instance short name: Mn_1
+2024-12-08 11:13:23,466 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-08 11:13:23,466 - INFO - task UUID: 9d82f7d4-165d-4499-8add-361a770d1d44...
+2024-12-08 11:13:23,467 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 11:13:23,467 - INFO - attempting to process the Hamiltonian...
+2024-12-08 11:13:23,467 - INFO - number of supporting files: 2
+2024-12-08 11:13:23,467 - INFO - supporting data file UUID: 51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.
+2024-12-08 11:13:23,467 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn1_vdz.51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.gz.
+2024-12-08 11:13:23,467 - INFO - assuming fcidump.Mn1_vdz.51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.gz is an FCIDUMP file.
+2024-12-08 11:13:23,480 - INFO - number of entries in Hamiltonian_features.csv:  204
+2024-12-08 11:13:23,480 - INFO - instance_data_object_uuid 51fac1c9-e29a-4033-b3d3-9cc37f64b4d4 is already in the feature database.  Skipping it!
+2024-12-08 11:13:23,480 - INFO - supporting data file UUID: d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.
+2024-12-08 11:13:23,480 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Mn1_vdz.d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.chk.
+2024-12-08 11:13:23,480 - INFO - assuming Mn1_vdz.d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 11:13:23,480 - INFO - task UUID: 29eecba9-3d4d-4672-8b19-475f53b2f1be...
+2024-12-08 11:13:23,481 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 11:13:23,482 - INFO - attempting to process the Hamiltonian...
+2024-12-08 11:13:23,482 - INFO - number of supporting files: 2
+2024-12-08 11:13:23,482 - INFO - supporting data file UUID: 00c757c4-3c99-4521-82b1-3e3a12d49854.
+2024-12-08 11:13:23,482 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn1_vtz.00c757c4-3c99-4521-82b1-3e3a12d49854.gz.
+2024-12-08 11:13:23,482 - INFO - assuming fcidump.Mn1_vtz.00c757c4-3c99-4521-82b1-3e3a12d49854.gz is an FCIDUMP file.
+2024-12-08 11:13:23,495 - INFO - number of entries in Hamiltonian_features.csv:  204
+2024-12-08 11:13:23,496 - INFO - did NOT find instance_data_object_uuid 00c757c4-3c99-4521-82b1-3e3a12d49854 in database.
+2024-12-08 11:13:23,496 - INFO - Processing instance_data_object_uuid 00c757c4-3c99-4521-82b1-3e3a12d49854 ...
+2024-12-08 11:13:23,496 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn1_vtz.00c757c4-3c99-4521-82b1-3e3a12d49854.gz...
+2024-12-08 11:13:23,502 - INFO - Connected (version 2.0, client 0)
+2024-12-08 11:13:23,976 - INFO - Authentication (publickey) successful!
+2024-12-08 11:13:23,988 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-08 11:13:48,512 - INFO - [chan 0] sftp session closed.
+2024-12-08 11:13:48,512 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-08 11:13:48,512 - INFO - decompressing file fcidump.Mn1_vtz.00c757c4-3c99-4521-82b1-3e3a12d49854.gz...
+2024-12-08 11:13:50,448 - INFO - this script has been running for 97.12 hours.
+2024-12-08 11:13:50,448 - INFO - ===============================================
+2024-12-08 11:13:50,448 - INFO - calculating Hamiltonian features...
+2024-12-08 11:13:50,448 - INFO - reading data from fcidump.Mn1_vtz.00c757c4-3c99-4521-82b1-3e3a12d49854
+2024-12-08 11:14:06,963 - INFO - finished reading FCIDUMP data.
+2024-12-08 11:14:06,963 - INFO - data['NORB']: 88
+2024-12-08 11:14:06,963 - INFO - len(data['H1']): 88
+2024-12-08 11:14:06,963 - INFO - ao2mo.restore...
+2024-12-08 11:14:07,088 - INFO - done.
+2024-12-08 11:14:07,088 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-08 11:14:07,088 - INFO - done.
+2024-12-08 11:14:07,088 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-08 13:14:24,828 - INFO - done.
+2024-12-08 13:14:24,828 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-08 13:26:07,487 - INFO - done.
+2024-12-08 13:26:07,487 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-08 13:27:35,713 - INFO - done.
+2024-12-08 13:27:35,713 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-08 13:27:50,789 - INFO - done.
+2024-12-08 13:27:50,789 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-08 13:27:50,790 - INFO - done.
+2024-12-08 13:27:50,790 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-08 13:27:50,790 - INFO - done.
+2024-12-08 13:27:57,751 - INFO - Hamiltonian features calculation run time (seconds): 8047.303011
+2024-12-08 13:27:57,752 - INFO - wrote df_eigs to file: df_eigs.00c757c4-3c99-4521-82b1-3e3a12d49854.bin
+2024-12-08 13:27:57,752 - INFO - deleting file fcidump.Mn1_vtz.00c757c4-3c99-4521-82b1-3e3a12d49854.
+2024-12-08 13:27:57,797 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-08 13:27:57,805 - INFO - this script has been running for 99.36 hours.
+2024-12-08 13:27:57,805 - INFO - supporting data file UUID: e4481467-4b06-43b0-9e22-b3c5fa930709.
+2024-12-08 13:27:57,805 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Mn1_vtz.e4481467-4b06-43b0-9e22-b3c5fa930709.chk.
+2024-12-08 13:27:57,805 - INFO - assuming Mn1_vtz.e4481467-4b06-43b0-9e22-b3c5fa930709.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 13:27:57,805 - INFO - parsing ../problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json
+2024-12-08 13:27:57,805 - INFO - problem_instance UUID: b8fe08a4-82fe-4636-9812-b1e0666f95b5
+2024-12-08 13:27:57,805 - INFO - problem_instance short name: Cr_0
+2024-12-08 13:27:57,805 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-08 13:27:57,805 - INFO - task UUID: 5d85532e-9116-48a1-9810-7925c9ed9c57...
+2024-12-08 13:27:57,807 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 13:27:57,807 - INFO - attempting to process the Hamiltonian...
+2024-12-08 13:27:57,807 - INFO - number of supporting files: 2
+2024-12-08 13:27:57,807 - INFO - supporting data file UUID: be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.
+2024-12-08 13:27:57,807 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr0_vdz.be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.gz.
+2024-12-08 13:27:57,807 - INFO - assuming fcidump.Cr0_vdz.be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.gz is an FCIDUMP file.
+2024-12-08 13:27:57,821 - INFO - number of entries in Hamiltonian_features.csv:  205
+2024-12-08 13:27:57,821 - INFO - instance_data_object_uuid be2e7f6c-ccba-45ce-a42b-bd1d828b2d18 is already in the feature database.  Skipping it!
+2024-12-08 13:27:57,821 - INFO - supporting data file UUID: 40f36526-3534-4688-8bd5-9cb9e1a8a6c8.
+2024-12-08 13:27:57,821 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cr0_vdz.40f36526-3534-4688-8bd5-9cb9e1a8a6c8.chk.
+2024-12-08 13:27:57,821 - INFO - assuming Cr0_vdz.40f36526-3534-4688-8bd5-9cb9e1a8a6c8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 13:27:57,821 - INFO - task UUID: 35b59fd4-e046-4d69-ba52-4b94a7777ac3...
+2024-12-08 13:27:57,822 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 13:27:57,823 - INFO - attempting to process the Hamiltonian...
+2024-12-08 13:27:57,823 - INFO - number of supporting files: 2
+2024-12-08 13:27:57,823 - INFO - supporting data file UUID: dd44b59c-f6b3-4f9a-acfe-34eaf6de3411.
+2024-12-08 13:27:57,823 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr0_vtz.dd44b59c-f6b3-4f9a-acfe-34eaf6de3411.gz.
+2024-12-08 13:27:57,823 - INFO - assuming fcidump.Cr0_vtz.dd44b59c-f6b3-4f9a-acfe-34eaf6de3411.gz is an FCIDUMP file.
+2024-12-08 13:27:57,837 - INFO - number of entries in Hamiltonian_features.csv:  205
+2024-12-08 13:27:57,837 - INFO - did NOT find instance_data_object_uuid dd44b59c-f6b3-4f9a-acfe-34eaf6de3411 in database.
+2024-12-08 13:27:57,837 - INFO - Processing instance_data_object_uuid dd44b59c-f6b3-4f9a-acfe-34eaf6de3411 ...
+2024-12-08 13:27:57,837 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr0_vtz.dd44b59c-f6b3-4f9a-acfe-34eaf6de3411.gz...
+2024-12-08 13:27:57,843 - INFO - Connected (version 2.0, client 0)
+2024-12-08 13:27:58,309 - INFO - Authentication (publickey) successful!
+2024-12-08 13:27:58,328 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-08 13:29:33,178 - INFO - [chan 0] sftp session closed.
+2024-12-08 13:29:33,179 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-08 13:29:33,179 - INFO - decompressing file fcidump.Cr0_vtz.dd44b59c-f6b3-4f9a-acfe-34eaf6de3411.gz...
+2024-12-08 13:29:36,962 - INFO - this script has been running for 99.39 hours.
+2024-12-08 13:29:36,962 - INFO - ===============================================
+2024-12-08 13:29:36,962 - INFO - calculating Hamiltonian features...
+2024-12-08 13:29:36,962 - INFO - reading data from fcidump.Cr0_vtz.dd44b59c-f6b3-4f9a-acfe-34eaf6de3411
+2024-12-08 13:30:09,404 - INFO - finished reading FCIDUMP data.
+2024-12-08 13:30:09,404 - INFO - data['NORB']: 88
+2024-12-08 13:30:09,404 - INFO - len(data['H1']): 88
+2024-12-08 13:30:09,404 - INFO - ao2mo.restore...
+2024-12-08 13:30:09,525 - INFO - done.
+2024-12-08 13:30:09,525 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-08 13:30:09,525 - INFO - done.
+2024-12-08 13:30:09,525 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-08 17:28:26,288 - INFO - done.
+2024-12-08 17:28:26,288 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-08 17:52:44,748 - INFO - done.
+2024-12-08 17:52:44,748 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-08 17:55:42,812 - INFO - done.
+2024-12-08 17:55:42,812 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-08 17:55:58,973 - INFO - done.
+2024-12-08 17:55:58,973 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-08 17:55:58,974 - INFO - done.
+2024-12-08 17:55:58,974 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-08 17:55:58,974 - INFO - done.
+2024-12-08 17:56:13,965 - INFO - Hamiltonian features calculation run time (seconds): 15997.003615
+2024-12-08 17:56:13,966 - INFO - wrote df_eigs to file: df_eigs.dd44b59c-f6b3-4f9a-acfe-34eaf6de3411.bin
+2024-12-08 17:56:13,966 - INFO - deleting file fcidump.Cr0_vtz.dd44b59c-f6b3-4f9a-acfe-34eaf6de3411.
+2024-12-08 17:56:14,056 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-08 17:56:14,065 - INFO - this script has been running for 103.83 hours.
+2024-12-08 17:56:14,066 - INFO - supporting data file UUID: 83f5e74f-7848-4b7d-8c79-85ff5e3ecd8a.
+2024-12-08 17:56:14,066 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cr0_vtz.83f5e74f-7848-4b7d-8c79-85ff5e3ecd8a.chk.
+2024-12-08 17:56:14,066 - INFO - assuming Cr0_vtz.83f5e74f-7848-4b7d-8c79-85ff5e3ecd8a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 17:56:14,066 - INFO - parsing ../problem_instances/problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
+2024-12-08 17:56:14,066 - INFO - problem_instance UUID: 7213642b-5f16-48be-d5e5-2bc42ebb8526
+2024-12-08 17:56:14,066 - INFO - problem_instance short name: ru_mono
+2024-12-08 17:56:14,066 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-08 17:56:14,066 - INFO - task UUID: 5509795a-90ce-45d6-b03d-db956a5da5b2...
+2024-12-08 17:56:14,066 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 17:56:14,066 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 17:56:14,066 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 17:56:14,068 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 17:56:14,068 - INFO - attempting to process the Hamiltonian...
+2024-12-08 17:56:14,068 - INFO - number of supporting files: 1
+2024-12-08 17:56:14,068 - INFO - supporting data file UUID: cb60079d-5a30-4e3a-89d5-dbe95822df5e.
+2024-12-08 17:56:14,068 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz.
+2024-12-08 17:56:14,068 - INFO - assuming fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz is an FCIDUMP file.
+2024-12-08 17:56:14,083 - INFO - number of entries in Hamiltonian_features.csv:  206
+2024-12-08 17:56:14,084 - INFO - instance_data_object_uuid cb60079d-5a30-4e3a-89d5-dbe95822df5e is already in the feature database.  Skipping it!
+2024-12-08 17:56:14,084 - INFO - task UUID: bc3520b5-bf25-4a43-892c-8d7e9a690fe2...
+2024-12-08 17:56:14,084 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 17:56:14,084 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 17:56:14,084 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 17:56:14,085 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 17:56:14,086 - INFO - attempting to process the Hamiltonian...
+2024-12-08 17:56:14,086 - INFO - number of supporting files: 1
+2024-12-08 17:56:14,086 - INFO - supporting data file UUID: 4811297e-a8df-4150-9d4d-376fd0c6e9cd.
+2024-12-08 17:56:14,086 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz.
+2024-12-08 17:56:14,086 - INFO - assuming fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz is an FCIDUMP file.
+2024-12-08 17:56:14,099 - INFO - number of entries in Hamiltonian_features.csv:  206
+2024-12-08 17:56:14,099 - INFO - instance_data_object_uuid 4811297e-a8df-4150-9d4d-376fd0c6e9cd is already in the feature database.  Skipping it!
+2024-12-08 17:56:14,100 - INFO - task UUID: d937e005-3688-4138-9465-426798087395...
+2024-12-08 17:56:14,100 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 17:56:14,100 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 17:56:14,100 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 17:56:14,101 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 17:56:14,101 - INFO - attempting to process the Hamiltonian...
+2024-12-08 17:56:14,101 - INFO - number of supporting files: 1
+2024-12-08 17:56:14,102 - INFO - supporting data file UUID: 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.
+2024-12-08 17:56:14,102 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz.
+2024-12-08 17:56:14,102 - INFO - assuming fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz is an FCIDUMP file.
+2024-12-08 17:56:14,115 - INFO - number of entries in Hamiltonian_features.csv:  206
+2024-12-08 17:56:14,115 - INFO - instance_data_object_uuid 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b is already in the feature database.  Skipping it!
+2024-12-08 17:56:14,115 - INFO - task UUID: ace55695-1ca9-4153-8fd4-55ed6658cf8c...
+2024-12-08 17:56:14,116 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 17:56:14,116 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 17:56:14,116 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 17:56:14,117 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 17:56:14,117 - INFO - attempting to process the Hamiltonian...
+2024-12-08 17:56:14,117 - INFO - number of supporting files: 1
+2024-12-08 17:56:14,117 - INFO - supporting data file UUID: a2417602-4e97-4395-b3f0-1e29262c8053.
+2024-12-08 17:56:14,118 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz.
+2024-12-08 17:56:14,118 - INFO - assuming fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz is an FCIDUMP file.
+2024-12-08 17:56:14,132 - INFO - number of entries in Hamiltonian_features.csv:  206
+2024-12-08 17:56:14,133 - INFO - instance_data_object_uuid a2417602-4e97-4395-b3f0-1e29262c8053 is already in the feature database.  Skipping it!
+2024-12-08 17:56:14,133 - INFO - task UUID: dab492c3-27fe-4ac3-8c98-de2563caf66c...
+2024-12-08 17:56:14,133 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 17:56:14,133 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 17:56:14,133 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 17:56:14,134 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 17:56:14,135 - INFO - attempting to process the Hamiltonian...
+2024-12-08 17:56:14,135 - INFO - number of supporting files: 1
+2024-12-08 17:56:14,135 - INFO - supporting data file UUID: 51f7d629-9a0e-4688-8562-59a5f0c0a404.
+2024-12-08 17:56:14,135 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz.
+2024-12-08 17:56:14,135 - INFO - assuming fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz is an FCIDUMP file.
+2024-12-08 17:56:14,148 - INFO - number of entries in Hamiltonian_features.csv:  206
+2024-12-08 17:56:14,149 - INFO - instance_data_object_uuid 51f7d629-9a0e-4688-8562-59a5f0c0a404 is already in the feature database.  Skipping it!
+2024-12-08 17:56:14,149 - INFO - task UUID: a475af8e-cb0b-4533-906d-a6b8eda313e7...
+2024-12-08 17:56:14,149 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 17:56:14,149 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 17:56:14,149 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 17:56:14,150 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 17:56:14,151 - INFO - attempting to process the Hamiltonian...
+2024-12-08 17:56:14,151 - INFO - number of supporting files: 1
+2024-12-08 17:56:14,151 - INFO - supporting data file UUID: 7be1766a-b3f7-4779-9a69-f4358645831b.
+2024-12-08 17:56:14,151 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz.
+2024-12-08 17:56:14,151 - INFO - assuming fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz is an FCIDUMP file.
+2024-12-08 17:56:14,164 - INFO - number of entries in Hamiltonian_features.csv:  206
+2024-12-08 17:56:14,164 - INFO - instance_data_object_uuid 7be1766a-b3f7-4779-9a69-f4358645831b is already in the feature database.  Skipping it!
+2024-12-08 17:56:14,164 - INFO - parsing ../problem_instances/problem_instance.benzene.f377cc27-366a-45af-b45a-c8478e4b6199.json
+2024-12-08 17:56:14,165 - INFO - problem_instance UUID: f377cc27-366a-45af-b45a-c8478e4b6199
+2024-12-08 17:56:14,165 - INFO - problem_instance short name: benzene
+2024-12-08 17:56:14,165 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-08 17:56:14,165 - INFO - task UUID: b86457a4-abf4-43c9-9c08-2397e95b7c0f...
+2024-12-08 17:56:14,165 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 17:56:14,165 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 17:56:14,165 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 17:56:14,166 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 17:56:14,166 - INFO - attempting to process the Hamiltonian...
+2024-12-08 17:56:14,167 - INFO - number of supporting files: 1
+2024-12-08 17:56:14,167 - INFO - supporting data file UUID: 4c655f65-1899-469c-975a-a3caec750697.
+2024-12-08 17:56:14,167 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz.
+2024-12-08 17:56:14,167 - INFO - assuming FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz is an FCIDUMP file.
+2024-12-08 17:56:14,180 - INFO - number of entries in Hamiltonian_features.csv:  206
+2024-12-08 17:56:14,181 - INFO - instance_data_object_uuid 4c655f65-1899-469c-975a-a3caec750697 is already in the feature database.  Skipping it!
+2024-12-08 17:56:14,181 - INFO - task UUID: 7148b36a-0571-4a41-9239-19a97339f68a...
+2024-12-08 17:56:14,181 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 17:56:14,181 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 17:56:14,181 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 17:56:14,182 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 17:56:14,183 - INFO - number of orbitals:  108
+2024-12-08 17:56:14,183 - INFO - too many orbitals!  we are only considering max_num_orbitals 90.
+2024-12-08 17:56:14,183 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-08 17:56:14,183 - INFO - moving on ...
+2024-12-08 17:56:14,183 - INFO - parsing ../problem_instances/problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json
+2024-12-08 17:56:14,183 - INFO - problem_instance UUID: f90280cc-c860-4ff1-a9ec-4841cec989f7
+2024-12-08 17:56:14,183 - INFO - problem_instance short name: c_s_0
+2024-12-08 17:56:14,183 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-08 17:56:14,183 - INFO - task UUID: 886855d3-f1a7-4004-a736-417360e81d0a...
+2024-12-08 17:56:14,184 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 17:56:14,184 - INFO - attempting to process the Hamiltonian...
+2024-12-08 17:56:14,185 - INFO - number of supporting files: 2
+2024-12-08 17:56:14,185 - INFO - supporting data file UUID: 1c5f7390-3d26-4730-addd-b0fbd7591169.
+2024-12-08 17:56:14,185 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz.
+2024-12-08 17:56:14,185 - INFO - assuming fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz is an FCIDUMP file.
+2024-12-08 17:56:14,199 - INFO - number of entries in Hamiltonian_features.csv:  206
+2024-12-08 17:56:14,199 - INFO - instance_data_object_uuid 1c5f7390-3d26-4730-addd-b0fbd7591169 is already in the feature database.  Skipping it!
+2024-12-08 17:56:14,199 - INFO - supporting data file UUID: 402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.
+2024-12-08 17:56:14,199 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk.
+2024-12-08 17:56:14,199 - INFO - assuming c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 17:56:14,199 - INFO - task UUID: 57830810-1133-4c19-9a19-30183dd86a9f...
+2024-12-08 17:56:14,200 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 17:56:14,200 - INFO - attempting to process the Hamiltonian...
+2024-12-08 17:56:14,200 - INFO - number of supporting files: 2
+2024-12-08 17:56:14,200 - INFO - supporting data file UUID: f895f408-4aa7-47e2-a903-c26b963b399e.
+2024-12-08 17:56:14,200 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVTZ.f895f408-4aa7-47e2-a903-c26b963b399e.gz.
+2024-12-08 17:56:14,201 - INFO - assuming fcidump.c_s_cc-pVTZ.f895f408-4aa7-47e2-a903-c26b963b399e.gz is an FCIDUMP file.
+2024-12-08 17:56:14,214 - INFO - number of entries in Hamiltonian_features.csv:  206
+2024-12-08 17:56:14,215 - INFO - instance_data_object_uuid f895f408-4aa7-47e2-a903-c26b963b399e is already in the feature database.  Skipping it!
+2024-12-08 17:56:14,215 - INFO - supporting data file UUID: 3e7f8c2d-ae2e-446c-99ff-3366d03c24d5.
+2024-12-08 17:56:14,215 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_s_cc-pVTZ.3e7f8c2d-ae2e-446c-99ff-3366d03c24d5.chk.
+2024-12-08 17:56:14,215 - INFO - assuming c_s_cc-pVTZ.3e7f8c2d-ae2e-446c-99ff-3366d03c24d5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 17:56:14,215 - INFO - parsing ../problem_instances/problem_instance.ozone.9560107e-f1ad-4480-aa51-ef03edda6e19.json
+2024-12-08 17:56:14,215 - INFO - problem_instance UUID: 9560107e-f1ad-4480-aa51-ef03edda6e19
+2024-12-08 17:56:14,215 - INFO - problem_instance short name: ozone
+2024-12-08 17:56:14,215 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-08 17:56:14,215 - INFO - task UUID: 881f5275-83eb-470c-80fe-eebb7ced30e9...
+2024-12-08 17:56:14,215 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 17:56:14,215 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 17:56:14,215 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 17:56:14,216 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 17:56:14,217 - INFO - attempting to process the Hamiltonian...
+2024-12-08 17:56:14,217 - INFO - number of supporting files: 1
+2024-12-08 17:56:14,217 - INFO - supporting data file UUID: b0c72570-cf06-4ecc-ae64-52a65720c849.
+2024-12-08 17:56:14,217 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_cc-pvdz.b0c72570-cf06-4ecc-ae64-52a65720c849.gz.
+2024-12-08 17:56:14,217 - INFO - assuming FCIDUMP_g_ring_b_cc-pvdz.b0c72570-cf06-4ecc-ae64-52a65720c849.gz is an FCIDUMP file.
+2024-12-08 17:56:14,231 - INFO - number of entries in Hamiltonian_features.csv:  206
+2024-12-08 17:56:14,231 - INFO - instance_data_object_uuid b0c72570-cf06-4ecc-ae64-52a65720c849 is already in the feature database.  Skipping it!
+2024-12-08 17:56:14,231 - INFO - task UUID: e0de65ed-e45e-46e0-a57b-c6ad4efbdafe...
+2024-12-08 17:56:14,231 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 17:56:14,231 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 17:56:14,231 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 17:56:14,233 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 17:56:14,233 - INFO - attempting to process the Hamiltonian...
+2024-12-08 17:56:14,233 - INFO - number of supporting files: 1
+2024-12-08 17:56:14,233 - INFO - supporting data file UUID: 598f7475-c056-4a46-8d20-5159c73e5d02.
+2024-12-08 17:56:14,233 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz.
+2024-12-08 17:56:14,233 - INFO - assuming FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz is an FCIDUMP file.
+2024-12-08 17:56:14,247 - INFO - number of entries in Hamiltonian_features.csv:  206
+2024-12-08 17:56:14,248 - INFO - instance_data_object_uuid 598f7475-c056-4a46-8d20-5159c73e5d02 is already in the feature database.  Skipping it!
+2024-12-08 17:56:14,248 - INFO - task UUID: 6918e02b-1e04-40bf-a800-1c9ed100d261...
+2024-12-08 17:56:14,248 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 17:56:14,248 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 17:56:14,248 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 17:56:14,249 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 17:56:14,250 - INFO - attempting to process the Hamiltonian...
+2024-12-08 17:56:14,250 - INFO - number of supporting files: 1
+2024-12-08 17:56:14,250 - INFO - supporting data file UUID: 8fc9b179-ff7d-4402-b0cf-18ec074b211a.
+2024-12-08 17:56:14,250 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_cc-pvtz.8fc9b179-ff7d-4402-b0cf-18ec074b211a.gz.
+2024-12-08 17:56:14,250 - INFO - assuming FCIDUMP_g_ring_b_cc-pvtz.8fc9b179-ff7d-4402-b0cf-18ec074b211a.gz is an FCIDUMP file.
+2024-12-08 17:56:14,264 - INFO - number of entries in Hamiltonian_features.csv:  206
+2024-12-08 17:56:14,264 - INFO - did NOT find instance_data_object_uuid 8fc9b179-ff7d-4402-b0cf-18ec074b211a in database.
+2024-12-08 17:56:14,264 - INFO - Processing instance_data_object_uuid 8fc9b179-ff7d-4402-b0cf-18ec074b211a ...
+2024-12-08 17:56:14,264 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_cc-pvtz.8fc9b179-ff7d-4402-b0cf-18ec074b211a.gz...
+2024-12-08 17:56:14,269 - INFO - Connected (version 2.0, client 0)
+2024-12-08 17:56:14,778 - INFO - Authentication (publickey) successful!
+2024-12-08 17:56:14,797 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-08 17:56:42,950 - INFO - [chan 0] sftp session closed.
+2024-12-08 17:56:42,951 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-08 17:56:42,951 - INFO - decompressing file FCIDUMP_g_ring_b_cc-pvtz.8fc9b179-ff7d-4402-b0cf-18ec074b211a.gz...
+2024-12-08 17:56:44,954 - INFO - this script has been running for 103.84 hours.
+2024-12-08 17:56:44,955 - INFO - ===============================================
+2024-12-08 17:56:44,955 - INFO - calculating Hamiltonian features...
+2024-12-08 17:56:44,955 - INFO - reading data from FCIDUMP_g_ring_b_cc-pvtz.8fc9b179-ff7d-4402-b0cf-18ec074b211a
+2024-12-08 17:57:01,385 - INFO - finished reading FCIDUMP data.
+2024-12-08 17:57:01,385 - INFO - data['NORB']: 90
+2024-12-08 17:57:01,385 - INFO - len(data['H1']): 90
+2024-12-08 17:57:01,385 - INFO - ao2mo.restore...
+2024-12-08 17:57:01,482 - INFO - done.
+2024-12-08 17:57:01,482 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-08 17:57:01,482 - INFO - done.
+2024-12-08 17:57:01,482 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-08 19:47:02,247 - INFO - done.
+2024-12-08 19:47:02,247 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-08 19:53:46,693 - INFO - done.
+2024-12-08 19:53:46,693 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-08 19:54:37,641 - INFO - done.
+2024-12-08 19:54:37,641 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-08 19:54:53,723 - INFO - done.
+2024-12-08 19:54:53,723 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-08 19:54:53,724 - INFO - done.
+2024-12-08 19:54:53,724 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-08 19:54:53,724 - INFO - done.
+2024-12-08 19:54:58,059 - INFO - Hamiltonian features calculation run time (seconds): 7093.104179
+2024-12-08 19:54:58,060 - INFO - wrote df_eigs to file: df_eigs.8fc9b179-ff7d-4402-b0cf-18ec074b211a.bin
+2024-12-08 19:54:58,060 - INFO - deleting file FCIDUMP_g_ring_b_cc-pvtz.8fc9b179-ff7d-4402-b0cf-18ec074b211a.
+2024-12-08 19:54:58,102 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-08 19:54:58,104 - INFO - this script has been running for 105.81 hours.
+2024-12-08 19:54:58,105 - INFO - task UUID: a2ad41b8-37bb-44e1-be3e-df1052952e9c...
+2024-12-08 19:54:58,105 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 19:54:58,105 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 19:54:58,105 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 19:54:58,106 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 19:54:58,107 - INFO - attempting to process the Hamiltonian...
+2024-12-08 19:54:58,107 - INFO - number of supporting files: 1
+2024-12-08 19:54:58,107 - INFO - supporting data file UUID: 1a42101c-3c00-4105-8ed3-9275bf0d18db.
+2024-12-08 19:54:58,107 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_cc-pvdz.1a42101c-3c00-4105-8ed3-9275bf0d18db.gz.
+2024-12-08 19:54:58,107 - INFO - assuming FCIDUMP_g_bent_b_cc-pvdz.1a42101c-3c00-4105-8ed3-9275bf0d18db.gz is an FCIDUMP file.
+2024-12-08 19:54:58,120 - INFO - number of entries in Hamiltonian_features.csv:  207
+2024-12-08 19:54:58,121 - INFO - instance_data_object_uuid 1a42101c-3c00-4105-8ed3-9275bf0d18db is already in the feature database.  Skipping it!
+2024-12-08 19:54:58,121 - INFO - task UUID: b4968ccd-6711-4173-8f80-f16094b3e0cd...
+2024-12-08 19:54:58,121 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 19:54:58,121 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 19:54:58,121 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 19:54:58,122 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 19:54:58,122 - INFO - attempting to process the Hamiltonian...
+2024-12-08 19:54:58,123 - INFO - number of supporting files: 1
+2024-12-08 19:54:58,123 - INFO - supporting data file UUID: 93698b08-3188-4961-b551-50ac2c1e62b3.
+2024-12-08 19:54:58,123 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz.
+2024-12-08 19:54:58,123 - INFO - assuming FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz is an FCIDUMP file.
+2024-12-08 19:54:58,135 - INFO - number of entries in Hamiltonian_features.csv:  207
+2024-12-08 19:54:58,136 - INFO - instance_data_object_uuid 93698b08-3188-4961-b551-50ac2c1e62b3 is already in the feature database.  Skipping it!
+2024-12-08 19:54:58,136 - INFO - task UUID: ee2925f1-a302-4c21-b33c-5cb30b10270f...
+2024-12-08 19:54:58,136 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 19:54:58,136 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 19:54:58,136 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 19:54:58,137 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 19:54:58,137 - INFO - attempting to process the Hamiltonian...
+2024-12-08 19:54:58,137 - INFO - number of supporting files: 1
+2024-12-08 19:54:58,137 - INFO - supporting data file UUID: 8b6ad6f7-f004-4941-95b2-829eb3723c8d.
+2024-12-08 19:54:58,137 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_cc-pvtz.8b6ad6f7-f004-4941-95b2-829eb3723c8d.gz.
+2024-12-08 19:54:58,137 - INFO - assuming FCIDUMP_g_bent_b_cc-pvtz.8b6ad6f7-f004-4941-95b2-829eb3723c8d.gz is an FCIDUMP file.
+2024-12-08 19:54:58,149 - INFO - number of entries in Hamiltonian_features.csv:  207
+2024-12-08 19:54:58,150 - INFO - did NOT find instance_data_object_uuid 8b6ad6f7-f004-4941-95b2-829eb3723c8d in database.
+2024-12-08 19:54:58,150 - INFO - Processing instance_data_object_uuid 8b6ad6f7-f004-4941-95b2-829eb3723c8d ...
+2024-12-08 19:54:58,150 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_cc-pvtz.8b6ad6f7-f004-4941-95b2-829eb3723c8d.gz...
+2024-12-08 19:54:58,155 - INFO - Connected (version 2.0, client 0)
+2024-12-08 19:54:58,656 - INFO - Authentication (publickey) successful!
+2024-12-08 19:54:58,673 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-08 19:55:29,107 - INFO - [chan 0] sftp session closed.
+2024-12-08 19:55:29,107 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-08 19:55:29,107 - INFO - decompressing file FCIDUMP_g_bent_b_cc-pvtz.8b6ad6f7-f004-4941-95b2-829eb3723c8d.gz...
+2024-12-08 19:55:31,157 - INFO - this script has been running for 105.82 hours.
+2024-12-08 19:55:31,157 - INFO - ===============================================
+2024-12-08 19:55:31,157 - INFO - calculating Hamiltonian features...
+2024-12-08 19:55:31,157 - INFO - reading data from FCIDUMP_g_bent_b_cc-pvtz.8b6ad6f7-f004-4941-95b2-829eb3723c8d
+2024-12-08 19:55:48,240 - INFO - finished reading FCIDUMP data.
+2024-12-08 19:55:48,240 - INFO - data['NORB']: 90
+2024-12-08 19:55:48,240 - INFO - len(data['H1']): 90
+2024-12-08 19:55:48,240 - INFO - ao2mo.restore...
+2024-12-08 19:55:48,339 - INFO - done.
+2024-12-08 19:55:48,339 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-08 19:55:48,339 - INFO - done.
+2024-12-08 19:55:48,339 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-08 21:46:51,870 - INFO - done.
+2024-12-08 21:46:51,870 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-08 21:53:48,849 - INFO - done.
+2024-12-08 21:53:48,849 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-08 21:54:39,101 - INFO - done.
+2024-12-08 21:54:39,102 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-08 21:54:55,180 - INFO - done.
+2024-12-08 21:54:55,180 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-08 21:54:55,181 - INFO - done.
+2024-12-08 21:54:55,181 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-08 21:54:55,181 - INFO - done.
+2024-12-08 21:54:59,575 - INFO - Hamiltonian features calculation run time (seconds): 7168.417651
+2024-12-08 21:54:59,575 - INFO - wrote df_eigs to file: df_eigs.8b6ad6f7-f004-4941-95b2-829eb3723c8d.bin
+2024-12-08 21:54:59,575 - INFO - deleting file FCIDUMP_g_bent_b_cc-pvtz.8b6ad6f7-f004-4941-95b2-829eb3723c8d.
+2024-12-08 21:54:59,626 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-08 21:54:59,628 - INFO - this script has been running for 107.81 hours.
+2024-12-08 21:54:59,628 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
+2024-12-08 21:54:59,628 - INFO - problem_instance UUID: b57eb979-5c09-4974-97b4-5862e109a1ae
+2024-12-08 21:54:59,628 - INFO - problem_instance short name: planted_solution_0008
+2024-12-08 21:54:59,628 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-08 21:54:59,628 - INFO - task UUID: af56de36-35aa-44b9-8eb7-b9c1e8f7d0f3...
+2024-12-08 21:54:59,629 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:54:59,629 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:54:59,629 - INFO - number of supporting files: 1
+2024-12-08 21:54:59,629 - INFO - supporting data file UUID: 44060124-8f2d-4a91-80a9-5a29f0f4f716.
+2024-12-08 21:54:59,629 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz.
+2024-12-08 21:54:59,630 - INFO - assuming fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz is an FCIDUMP file.
+2024-12-08 21:54:59,643 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:54:59,643 - INFO - instance_data_object_uuid 44060124-8f2d-4a91-80a9-5a29f0f4f716 is already in the feature database.  Skipping it!
+2024-12-08 21:54:59,643 - INFO - parsing ../problem_instances/problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json
+2024-12-08 21:54:59,643 - INFO - problem_instance UUID: 1d0b8322-24b3-407a-8246-07444bb020be
+2024-12-08 21:54:59,644 - INFO - problem_instance short name: s_o2_0
+2024-12-08 21:54:59,644 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-08 21:54:59,644 - INFO - task UUID: c7cd47fa-1bbd-4859-a0c8-3fd5c287c6db...
+2024-12-08 21:54:59,645 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:54:59,645 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:54:59,645 - INFO - number of supporting files: 2
+2024-12-08 21:54:59,645 - INFO - supporting data file UUID: 42f8e26e-4707-41e4-8b0a-c099a8a4145c.
+2024-12-08 21:54:59,645 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.s_o2_cc-pVDZ.42f8e26e-4707-41e4-8b0a-c099a8a4145c.gz.
+2024-12-08 21:54:59,645 - INFO - assuming fcidump.s_o2_cc-pVDZ.42f8e26e-4707-41e4-8b0a-c099a8a4145c.gz is an FCIDUMP file.
+2024-12-08 21:54:59,659 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:54:59,659 - INFO - instance_data_object_uuid 42f8e26e-4707-41e4-8b0a-c099a8a4145c is already in the feature database.  Skipping it!
+2024-12-08 21:54:59,659 - INFO - supporting data file UUID: 8fff4715-cce7-4f70-8fda-582dc3ce714f.
+2024-12-08 21:54:59,659 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/s_o2_cc-pVDZ.8fff4715-cce7-4f70-8fda-582dc3ce714f.chk.
+2024-12-08 21:54:59,659 - INFO - assuming s_o2_cc-pVDZ.8fff4715-cce7-4f70-8fda-582dc3ce714f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:54:59,659 - INFO - task UUID: 84243fc5-4284-4393-bb1d-b73bf600eb26...
+2024-12-08 21:54:59,660 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:54:59,661 - INFO - number of orbitals:  94
+2024-12-08 21:54:59,661 - INFO - too many orbitals!  we are only considering max_num_orbitals 90.
+2024-12-08 21:54:59,661 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-08 21:54:59,661 - INFO - moving on ...
+2024-12-08 21:54:59,661 - INFO - parsing ../problem_instances/problem_instance.ozone.9560107e-f1ad-4480-aa51-ef03edda6e19.json
+2024-12-08 21:54:59,661 - INFO - problem_instance UUID: 9560107e-f1ad-4480-aa51-ef03edda6e19
+2024-12-08 21:54:59,661 - INFO - problem_instance short name: ozone
+2024-12-08 21:54:59,661 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-08 21:54:59,661 - INFO - task UUID: 881f5275-83eb-470c-80fe-eebb7ced30e9...
+2024-12-08 21:54:59,661 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:54:59,661 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:54:59,661 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:54:59,662 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:54:59,663 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:54:59,663 - INFO - number of supporting files: 1
+2024-12-08 21:54:59,663 - INFO - supporting data file UUID: b0c72570-cf06-4ecc-ae64-52a65720c849.
+2024-12-08 21:54:59,663 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_cc-pvdz.b0c72570-cf06-4ecc-ae64-52a65720c849.gz.
+2024-12-08 21:54:59,663 - INFO - assuming FCIDUMP_g_ring_b_cc-pvdz.b0c72570-cf06-4ecc-ae64-52a65720c849.gz is an FCIDUMP file.
+2024-12-08 21:54:59,676 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:54:59,676 - INFO - instance_data_object_uuid b0c72570-cf06-4ecc-ae64-52a65720c849 is already in the feature database.  Skipping it!
+2024-12-08 21:54:59,676 - INFO - task UUID: e0de65ed-e45e-46e0-a57b-c6ad4efbdafe...
+2024-12-08 21:54:59,676 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:54:59,676 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:54:59,676 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:54:59,677 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:54:59,678 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:54:59,678 - INFO - number of supporting files: 1
+2024-12-08 21:54:59,678 - INFO - supporting data file UUID: 598f7475-c056-4a46-8d20-5159c73e5d02.
+2024-12-08 21:54:59,678 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz.
+2024-12-08 21:54:59,678 - INFO - assuming FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz is an FCIDUMP file.
+2024-12-08 21:54:59,693 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:54:59,693 - INFO - instance_data_object_uuid 598f7475-c056-4a46-8d20-5159c73e5d02 is already in the feature database.  Skipping it!
+2024-12-08 21:54:59,693 - INFO - task UUID: 6918e02b-1e04-40bf-a800-1c9ed100d261...
+2024-12-08 21:54:59,693 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:54:59,693 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:54:59,693 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:54:59,694 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:54:59,695 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:54:59,695 - INFO - number of supporting files: 1
+2024-12-08 21:54:59,695 - INFO - supporting data file UUID: 8fc9b179-ff7d-4402-b0cf-18ec074b211a.
+2024-12-08 21:54:59,695 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_cc-pvtz.8fc9b179-ff7d-4402-b0cf-18ec074b211a.gz.
+2024-12-08 21:54:59,695 - INFO - assuming FCIDUMP_g_ring_b_cc-pvtz.8fc9b179-ff7d-4402-b0cf-18ec074b211a.gz is an FCIDUMP file.
+2024-12-08 21:54:59,708 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:54:59,709 - INFO - instance_data_object_uuid 8fc9b179-ff7d-4402-b0cf-18ec074b211a is already in the feature database.  Skipping it!
+2024-12-08 21:54:59,709 - INFO - task UUID: a2ad41b8-37bb-44e1-be3e-df1052952e9c...
+2024-12-08 21:54:59,709 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:54:59,709 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:54:59,709 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:54:59,710 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:54:59,710 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:54:59,711 - INFO - number of supporting files: 1
+2024-12-08 21:54:59,711 - INFO - supporting data file UUID: 1a42101c-3c00-4105-8ed3-9275bf0d18db.
+2024-12-08 21:54:59,711 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_cc-pvdz.1a42101c-3c00-4105-8ed3-9275bf0d18db.gz.
+2024-12-08 21:54:59,711 - INFO - assuming FCIDUMP_g_bent_b_cc-pvdz.1a42101c-3c00-4105-8ed3-9275bf0d18db.gz is an FCIDUMP file.
+2024-12-08 21:54:59,724 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:54:59,725 - INFO - instance_data_object_uuid 1a42101c-3c00-4105-8ed3-9275bf0d18db is already in the feature database.  Skipping it!
+2024-12-08 21:54:59,725 - INFO - task UUID: b4968ccd-6711-4173-8f80-f16094b3e0cd...
+2024-12-08 21:54:59,725 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:54:59,725 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:54:59,725 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:54:59,726 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:54:59,727 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:54:59,727 - INFO - number of supporting files: 1
+2024-12-08 21:54:59,727 - INFO - supporting data file UUID: 93698b08-3188-4961-b551-50ac2c1e62b3.
+2024-12-08 21:54:59,727 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz.
+2024-12-08 21:54:59,727 - INFO - assuming FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz is an FCIDUMP file.
+2024-12-08 21:54:59,741 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:54:59,741 - INFO - instance_data_object_uuid 93698b08-3188-4961-b551-50ac2c1e62b3 is already in the feature database.  Skipping it!
+2024-12-08 21:54:59,741 - INFO - task UUID: ee2925f1-a302-4c21-b33c-5cb30b10270f...
+2024-12-08 21:54:59,741 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:54:59,741 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:54:59,741 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:54:59,742 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:54:59,743 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:54:59,743 - INFO - number of supporting files: 1
+2024-12-08 21:54:59,743 - INFO - supporting data file UUID: 8b6ad6f7-f004-4941-95b2-829eb3723c8d.
+2024-12-08 21:54:59,743 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_cc-pvtz.8b6ad6f7-f004-4941-95b2-829eb3723c8d.gz.
+2024-12-08 21:54:59,743 - INFO - assuming FCIDUMP_g_bent_b_cc-pvtz.8b6ad6f7-f004-4941-95b2-829eb3723c8d.gz is an FCIDUMP file.
+2024-12-08 21:54:59,757 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:54:59,757 - INFO - instance_data_object_uuid 8b6ad6f7-f004-4941-95b2-829eb3723c8d is already in the feature database.  Skipping it!
+2024-12-08 21:54:59,757 - INFO - parsing ../problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json
+2024-12-08 21:54:59,758 - INFO - problem_instance UUID: b8fe08a4-82fe-4636-9812-b1e0666f95b5
+2024-12-08 21:54:59,758 - INFO - problem_instance short name: Cr_0
+2024-12-08 21:54:59,758 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-08 21:54:59,758 - INFO - task UUID: 5d85532e-9116-48a1-9810-7925c9ed9c57...
+2024-12-08 21:54:59,759 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:54:59,759 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:54:59,759 - INFO - number of supporting files: 2
+2024-12-08 21:54:59,759 - INFO - supporting data file UUID: be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.
+2024-12-08 21:54:59,759 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr0_vdz.be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.gz.
+2024-12-08 21:54:59,759 - INFO - assuming fcidump.Cr0_vdz.be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.gz is an FCIDUMP file.
+2024-12-08 21:54:59,774 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:54:59,774 - INFO - instance_data_object_uuid be2e7f6c-ccba-45ce-a42b-bd1d828b2d18 is already in the feature database.  Skipping it!
+2024-12-08 21:54:59,774 - INFO - supporting data file UUID: 40f36526-3534-4688-8bd5-9cb9e1a8a6c8.
+2024-12-08 21:54:59,775 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cr0_vdz.40f36526-3534-4688-8bd5-9cb9e1a8a6c8.chk.
+2024-12-08 21:54:59,775 - INFO - assuming Cr0_vdz.40f36526-3534-4688-8bd5-9cb9e1a8a6c8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:54:59,775 - INFO - task UUID: 35b59fd4-e046-4d69-ba52-4b94a7777ac3...
+2024-12-08 21:54:59,776 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:54:59,776 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:54:59,776 - INFO - number of supporting files: 2
+2024-12-08 21:54:59,776 - INFO - supporting data file UUID: dd44b59c-f6b3-4f9a-acfe-34eaf6de3411.
+2024-12-08 21:54:59,776 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr0_vtz.dd44b59c-f6b3-4f9a-acfe-34eaf6de3411.gz.
+2024-12-08 21:54:59,776 - INFO - assuming fcidump.Cr0_vtz.dd44b59c-f6b3-4f9a-acfe-34eaf6de3411.gz is an FCIDUMP file.
+2024-12-08 21:54:59,790 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:54:59,791 - INFO - instance_data_object_uuid dd44b59c-f6b3-4f9a-acfe-34eaf6de3411 is already in the feature database.  Skipping it!
+2024-12-08 21:54:59,791 - INFO - supporting data file UUID: 83f5e74f-7848-4b7d-8c79-85ff5e3ecd8a.
+2024-12-08 21:54:59,791 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cr0_vtz.83f5e74f-7848-4b7d-8c79-85ff5e3ecd8a.chk.
+2024-12-08 21:54:59,791 - INFO - assuming Cr0_vtz.83f5e74f-7848-4b7d-8c79-85ff5e3ecd8a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:54:59,791 - INFO - parsing ../problem_instances/problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json
+2024-12-08 21:54:59,791 - INFO - problem_instance UUID: 9fbd9b4c-5ea9-4095-af7b-7d4491399e42
+2024-12-08 21:54:59,791 - INFO - problem_instance short name: c2_h4_0
+2024-12-08 21:54:59,791 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-08 21:54:59,791 - INFO - task UUID: 26423f2e-e3e1-4bbb-b2ff-52bdae87d65b...
+2024-12-08 21:54:59,792 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:54:59,793 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:54:59,793 - INFO - number of supporting files: 2
+2024-12-08 21:54:59,793 - INFO - supporting data file UUID: 40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.
+2024-12-08 21:54:59,793 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h4_cc-pVDZ.40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.gz.
+2024-12-08 21:54:59,793 - INFO - assuming fcidump.c2_h4_cc-pVDZ.40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.gz is an FCIDUMP file.
+2024-12-08 21:54:59,806 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:54:59,806 - INFO - instance_data_object_uuid 40035d66-75b8-4b6e-95e5-8b1a3ff1a61d is already in the feature database.  Skipping it!
+2024-12-08 21:54:59,807 - INFO - supporting data file UUID: f563c847-e680-4452-8320-aa3b4e8aa3b7.
+2024-12-08 21:54:59,807 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h4_cc-pVDZ.f563c847-e680-4452-8320-aa3b4e8aa3b7.chk.
+2024-12-08 21:54:59,807 - INFO - assuming c2_h4_cc-pVDZ.f563c847-e680-4452-8320-aa3b4e8aa3b7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:54:59,807 - INFO - task UUID: 9757b7c2-d420-4ebb-8da7-38238951a5ca...
+2024-12-08 21:54:59,808 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:54:59,808 - INFO - number of orbitals:  116
+2024-12-08 21:54:59,808 - INFO - too many orbitals!  we are only considering max_num_orbitals 95.
+2024-12-08 21:54:59,808 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-08 21:54:59,808 - INFO - moving on ...
+2024-12-08 21:54:59,808 - INFO - parsing ../problem_instances/problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json
+2024-12-08 21:54:59,808 - INFO - problem_instance UUID: bc202949-d76c-4962-b937-5c12b298b8b4
+2024-12-08 21:54:59,808 - INFO - problem_instance short name: Mn_0
+2024-12-08 21:54:59,808 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-08 21:54:59,808 - INFO - task UUID: 289f5dfe-e6d5-48a3-a6ae-25088321d3c6...
+2024-12-08 21:54:59,809 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:54:59,809 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:54:59,809 - INFO - number of supporting files: 2
+2024-12-08 21:54:59,809 - INFO - supporting data file UUID: a83413fb-96e3-466e-910b-6d4bab7cdf1d.
+2024-12-08 21:54:59,810 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn0_vdz.a83413fb-96e3-466e-910b-6d4bab7cdf1d.gz.
+2024-12-08 21:54:59,810 - INFO - assuming fcidump.Mn0_vdz.a83413fb-96e3-466e-910b-6d4bab7cdf1d.gz is an FCIDUMP file.
+2024-12-08 21:54:59,824 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:54:59,824 - INFO - instance_data_object_uuid a83413fb-96e3-466e-910b-6d4bab7cdf1d is already in the feature database.  Skipping it!
+2024-12-08 21:54:59,824 - INFO - supporting data file UUID: da9344cd-a191-40aa-a0bd-726e7200facf.
+2024-12-08 21:54:59,824 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Mn0_vdz.da9344cd-a191-40aa-a0bd-726e7200facf.chk.
+2024-12-08 21:54:59,824 - INFO - assuming Mn0_vdz.da9344cd-a191-40aa-a0bd-726e7200facf.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:54:59,824 - INFO - task UUID: 24f12fad-130e-44fc-8b07-bc26c5a3d878...
+2024-12-08 21:54:59,825 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:54:59,825 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:54:59,825 - INFO - number of supporting files: 2
+2024-12-08 21:54:59,825 - INFO - supporting data file UUID: 07c9da30-e172-4183-a8af-301628b75f1c.
+2024-12-08 21:54:59,825 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn0_vtz.07c9da30-e172-4183-a8af-301628b75f1c.gz.
+2024-12-08 21:54:59,825 - INFO - assuming fcidump.Mn0_vtz.07c9da30-e172-4183-a8af-301628b75f1c.gz is an FCIDUMP file.
+2024-12-08 21:54:59,839 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:54:59,839 - INFO - instance_data_object_uuid 07c9da30-e172-4183-a8af-301628b75f1c is already in the feature database.  Skipping it!
+2024-12-08 21:54:59,840 - INFO - supporting data file UUID: 2efdaa8a-b0d9-4b60-b92c-7fb4d0864132.
+2024-12-08 21:54:59,840 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Mn0_vtz.2efdaa8a-b0d9-4b60-b92c-7fb4d0864132.chk.
+2024-12-08 21:54:59,840 - INFO - assuming Mn0_vtz.2efdaa8a-b0d9-4b60-b92c-7fb4d0864132.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:54:59,840 - INFO - parsing ../problem_instances/problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json
+2024-12-08 21:54:59,840 - INFO - problem_instance UUID: d5c7ab73-dfc1-499e-9027-601476004107
+2024-12-08 21:54:59,840 - INFO - problem_instance short name: Cu_1
+2024-12-08 21:54:59,840 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-08 21:54:59,840 - INFO - task UUID: 5f5fee92-5821-4d38-a54a-d204660f205f...
+2024-12-08 21:54:59,841 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:54:59,841 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:54:59,841 - INFO - number of supporting files: 2
+2024-12-08 21:54:59,841 - INFO - supporting data file UUID: 6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.
+2024-12-08 21:54:59,841 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu1_vdz.6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.gz.
+2024-12-08 21:54:59,841 - INFO - assuming fcidump.Cu1_vdz.6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.gz is an FCIDUMP file.
+2024-12-08 21:54:59,854 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:54:59,855 - INFO - instance_data_object_uuid 6facf2d4-6cb3-49b6-8b66-3bd21c1461ec is already in the feature database.  Skipping it!
+2024-12-08 21:54:59,855 - INFO - supporting data file UUID: 36737c9f-2f69-4963-91a1-daf7a2a3fcfd.
+2024-12-08 21:54:59,855 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cu1_vdz.36737c9f-2f69-4963-91a1-daf7a2a3fcfd.chk.
+2024-12-08 21:54:59,855 - INFO - assuming Cu1_vdz.36737c9f-2f69-4963-91a1-daf7a2a3fcfd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:54:59,855 - INFO - task UUID: 1c7f5399-8982-4daf-81a5-7cef4e4588cc...
+2024-12-08 21:54:59,856 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:54:59,856 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:54:59,856 - INFO - number of supporting files: 2
+2024-12-08 21:54:59,856 - INFO - supporting data file UUID: 68952c71-d281-40fa-bcd2-cb0352f70a89.
+2024-12-08 21:54:59,856 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu1_vtz.68952c71-d281-40fa-bcd2-cb0352f70a89.gz.
+2024-12-08 21:54:59,856 - INFO - assuming fcidump.Cu1_vtz.68952c71-d281-40fa-bcd2-cb0352f70a89.gz is an FCIDUMP file.
+2024-12-08 21:54:59,869 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:54:59,869 - INFO - instance_data_object_uuid 68952c71-d281-40fa-bcd2-cb0352f70a89 is already in the feature database.  Skipping it!
+2024-12-08 21:54:59,869 - INFO - supporting data file UUID: d9bbc858-2cef-43ee-896f-c9059d2b13b5.
+2024-12-08 21:54:59,870 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cu1_vtz.d9bbc858-2cef-43ee-896f-c9059d2b13b5.chk.
+2024-12-08 21:54:59,870 - INFO - assuming Cu1_vtz.d9bbc858-2cef-43ee-896f-c9059d2b13b5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:54:59,870 - INFO - parsing ../problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json
+2024-12-08 21:54:59,870 - INFO - problem_instance UUID: 3f141f05-532b-478d-b38a-2ae07baadc88
+2024-12-08 21:54:59,870 - INFO - problem_instance short name: na_cl_0
+2024-12-08 21:54:59,870 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-08 21:54:59,870 - INFO - task UUID: da831b60-89ce-4c01-96f9-c9f8a4512aab...
+2024-12-08 21:54:59,871 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:54:59,871 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:54:59,871 - INFO - number of supporting files: 2
+2024-12-08 21:54:59,871 - INFO - supporting data file UUID: cd31956d-bef5-4112-9959-510170644e72.
+2024-12-08 21:54:59,871 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz.
+2024-12-08 21:54:59,871 - INFO - assuming fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz is an FCIDUMP file.
+2024-12-08 21:54:59,883 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:54:59,884 - INFO - instance_data_object_uuid cd31956d-bef5-4112-9959-510170644e72 is already in the feature database.  Skipping it!
+2024-12-08 21:54:59,884 - INFO - supporting data file UUID: 54f78447-2f62-48c7-a584-037808c4e08c.
+2024-12-08 21:54:59,884 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk.
+2024-12-08 21:54:59,884 - INFO - assuming na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:54:59,884 - INFO - task UUID: a2f9649f-0f47-4a5d-a6a7-b0bebc848797...
+2024-12-08 21:54:59,885 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:54:59,885 - INFO - number of orbitals:  118
+2024-12-08 21:54:59,885 - INFO - too many orbitals!  we are only considering max_num_orbitals 95.
+2024-12-08 21:54:59,885 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-08 21:54:59,885 - INFO - moving on ...
+2024-12-08 21:54:59,885 - INFO - task UUID: 01ec60f7-d38a-4c33-a498-659a388e10ee...
+2024-12-08 21:54:59,886 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:54:59,886 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:54:59,886 - INFO - number of supporting files: 2
+2024-12-08 21:54:59,886 - INFO - supporting data file UUID: 444f3f27-904b-463f-b2f2-c92686c9637d.
+2024-12-08 21:54:59,886 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na_cl_cc-pVTZ.444f3f27-904b-463f-b2f2-c92686c9637d.gz.
+2024-12-08 21:54:59,886 - INFO - assuming fcidump.na_cl_cc-pVTZ.444f3f27-904b-463f-b2f2-c92686c9637d.gz is an FCIDUMP file.
+2024-12-08 21:54:59,898 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:54:59,898 - INFO - instance_data_object_uuid 444f3f27-904b-463f-b2f2-c92686c9637d is already in the feature database.  Skipping it!
+2024-12-08 21:54:59,898 - INFO - supporting data file UUID: 0a9b8f1f-bdb0-4fd4-b9c5-724d4783d7af.
+2024-12-08 21:54:59,898 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na_cl_cc-pVTZ.0a9b8f1f-bdb0-4fd4-b9c5-724d4783d7af.chk.
+2024-12-08 21:54:59,898 - INFO - assuming na_cl_cc-pVTZ.0a9b8f1f-bdb0-4fd4-b9c5-724d4783d7af.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:54:59,899 - INFO - parsing ../problem_instances/problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json
+2024-12-08 21:54:59,899 - INFO - problem_instance UUID: 892e3341-7186-44c6-9a1a-20f270ddc8b8
+2024-12-08 21:54:59,899 - INFO - problem_instance short name: h_f_0
+2024-12-08 21:54:59,899 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-08 21:54:59,899 - INFO - task UUID: b59bd259-4941-4cec-bca5-e2795c35d8e0...
+2024-12-08 21:54:59,900 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:54:59,900 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:54:59,900 - INFO - number of supporting files: 2
+2024-12-08 21:54:59,900 - INFO - supporting data file UUID: b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.
+2024-12-08 21:54:59,900 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz.
+2024-12-08 21:54:59,900 - INFO - assuming fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz is an FCIDUMP file.
+2024-12-08 21:54:59,914 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:54:59,914 - INFO - instance_data_object_uuid b93a2eeb-79c3-4f98-8919-f5e0aaedcea7 is already in the feature database.  Skipping it!
+2024-12-08 21:54:59,914 - INFO - supporting data file UUID: 3bb657ac-2131-4ee7-9859-9e4ff876245a.
+2024-12-08 21:54:59,914 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk.
+2024-12-08 21:54:59,914 - INFO - assuming h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:54:59,914 - INFO - task UUID: 9e3c577f-a25d-42f5-a809-61dfb63a52de...
+2024-12-08 21:54:59,915 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:54:59,915 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:54:59,915 - INFO - number of supporting files: 2
+2024-12-08 21:54:59,915 - INFO - supporting data file UUID: ff2ff7dd-2eb8-4565-a59e-76a47db07fbc.
+2024-12-08 21:54:59,915 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVQZ.ff2ff7dd-2eb8-4565-a59e-76a47db07fbc.gz.
+2024-12-08 21:54:59,915 - INFO - assuming fcidump.h_f_cc-pVQZ.ff2ff7dd-2eb8-4565-a59e-76a47db07fbc.gz is an FCIDUMP file.
+2024-12-08 21:54:59,927 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:54:59,927 - INFO - instance_data_object_uuid ff2ff7dd-2eb8-4565-a59e-76a47db07fbc is already in the feature database.  Skipping it!
+2024-12-08 21:54:59,927 - INFO - supporting data file UUID: ddc246a3-9770-4542-8cfd-74afbff4e7a0.
+2024-12-08 21:54:59,928 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVQZ.ddc246a3-9770-4542-8cfd-74afbff4e7a0.chk.
+2024-12-08 21:54:59,928 - INFO - assuming h_f_cc-pVQZ.ddc246a3-9770-4542-8cfd-74afbff4e7a0.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:54:59,928 - INFO - task UUID: daa86ad6-bda9-4d47-a50d-4ec34801bd82...
+2024-12-08 21:54:59,929 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:54:59,929 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:54:59,929 - INFO - number of supporting files: 2
+2024-12-08 21:54:59,929 - INFO - supporting data file UUID: 819ffa8e-51ee-4e78-aa07-17686d7a9488.
+2024-12-08 21:54:59,929 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.gz.
+2024-12-08 21:54:59,929 - INFO - assuming fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.gz is an FCIDUMP file.
+2024-12-08 21:54:59,941 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:54:59,941 - INFO - instance_data_object_uuid 819ffa8e-51ee-4e78-aa07-17686d7a9488 is already in the feature database.  Skipping it!
+2024-12-08 21:54:59,942 - INFO - supporting data file UUID: 7369a736-b751-4ace-a057-7f6a07194ffa.
+2024-12-08 21:54:59,942 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVTZ.7369a736-b751-4ace-a057-7f6a07194ffa.chk.
+2024-12-08 21:54:59,942 - INFO - assuming h_f_cc-pVTZ.7369a736-b751-4ace-a057-7f6a07194ffa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:54:59,942 - INFO - parsing ../problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json
+2024-12-08 21:54:59,942 - INFO - problem_instance UUID: 7ca1486c-06a5-47c1-b8ab-eab491ffc68b
+2024-12-08 21:54:59,942 - INFO - problem_instance short name: c_h2_singlet_0
+2024-12-08 21:54:59,942 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-08 21:54:59,942 - INFO - task UUID: 5f0ac7ac-1dcc-46a6-bfa0-6e76c73a0bdd...
+2024-12-08 21:54:59,943 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:54:59,943 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:54:59,943 - INFO - number of supporting files: 2
+2024-12-08 21:54:59,943 - INFO - supporting data file UUID: 290cfb48-dbdd-4915-bbaf-b0bc69fa070c.
+2024-12-08 21:54:59,943 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz.
+2024-12-08 21:54:59,943 - INFO - assuming fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz is an FCIDUMP file.
+2024-12-08 21:54:59,956 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:54:59,956 - INFO - instance_data_object_uuid 290cfb48-dbdd-4915-bbaf-b0bc69fa070c is already in the feature database.  Skipping it!
+2024-12-08 21:54:59,956 - INFO - supporting data file UUID: c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.
+2024-12-08 21:54:59,956 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk.
+2024-12-08 21:54:59,956 - INFO - assuming c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:54:59,956 - INFO - task UUID: 6a16e45d-545d-4827-9617-3c83fb323a97...
+2024-12-08 21:54:59,957 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:54:59,957 - INFO - number of orbitals:  115
+2024-12-08 21:54:59,957 - INFO - too many orbitals!  we are only considering max_num_orbitals 95.
+2024-12-08 21:54:59,957 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-08 21:54:59,957 - INFO - moving on ...
+2024-12-08 21:54:59,957 - INFO - task UUID: 8fa0ddcf-9b98-4144-8250-522f38c28b02...
+2024-12-08 21:54:59,958 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:54:59,958 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:54:59,958 - INFO - number of supporting files: 2
+2024-12-08 21:54:59,958 - INFO - supporting data file UUID: 59fca8b4-25f4-44f7-b961-34d6a4037051.
+2024-12-08 21:54:59,958 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVTZ.59fca8b4-25f4-44f7-b961-34d6a4037051.gz.
+2024-12-08 21:54:59,959 - INFO - assuming fcidump.c_h2_singlet_cc-pVTZ.59fca8b4-25f4-44f7-b961-34d6a4037051.gz is an FCIDUMP file.
+2024-12-08 21:54:59,970 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:54:59,971 - INFO - instance_data_object_uuid 59fca8b4-25f4-44f7-b961-34d6a4037051 is already in the feature database.  Skipping it!
+2024-12-08 21:54:59,971 - INFO - supporting data file UUID: 3accd35c-ae52-4f9b-9a98-a9069b1768d3.
+2024-12-08 21:54:59,971 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVTZ.3accd35c-ae52-4f9b-9a98-a9069b1768d3.chk.
+2024-12-08 21:54:59,971 - INFO - assuming c_h2_singlet_cc-pVTZ.3accd35c-ae52-4f9b-9a98-a9069b1768d3.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:54:59,971 - INFO - parsing ../problem_instances/problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json
+2024-12-08 21:54:59,971 - INFO - problem_instance UUID: 11c8be98-d9c9-40ea-8d88-ea8c555028f6
+2024-12-08 21:54:59,971 - INFO - problem_instance short name: Mn_1
+2024-12-08 21:54:59,971 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-08 21:54:59,971 - INFO - task UUID: 9d82f7d4-165d-4499-8add-361a770d1d44...
+2024-12-08 21:54:59,972 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:54:59,972 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:54:59,972 - INFO - number of supporting files: 2
+2024-12-08 21:54:59,972 - INFO - supporting data file UUID: 51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.
+2024-12-08 21:54:59,972 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn1_vdz.51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.gz.
+2024-12-08 21:54:59,972 - INFO - assuming fcidump.Mn1_vdz.51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.gz is an FCIDUMP file.
+2024-12-08 21:54:59,984 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:54:59,984 - INFO - instance_data_object_uuid 51fac1c9-e29a-4033-b3d3-9cc37f64b4d4 is already in the feature database.  Skipping it!
+2024-12-08 21:54:59,985 - INFO - supporting data file UUID: d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.
+2024-12-08 21:54:59,985 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Mn1_vdz.d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.chk.
+2024-12-08 21:54:59,985 - INFO - assuming Mn1_vdz.d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:54:59,985 - INFO - task UUID: 29eecba9-3d4d-4672-8b19-475f53b2f1be...
+2024-12-08 21:54:59,986 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:54:59,986 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:54:59,986 - INFO - number of supporting files: 2
+2024-12-08 21:54:59,986 - INFO - supporting data file UUID: 00c757c4-3c99-4521-82b1-3e3a12d49854.
+2024-12-08 21:54:59,986 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn1_vtz.00c757c4-3c99-4521-82b1-3e3a12d49854.gz.
+2024-12-08 21:54:59,986 - INFO - assuming fcidump.Mn1_vtz.00c757c4-3c99-4521-82b1-3e3a12d49854.gz is an FCIDUMP file.
+2024-12-08 21:54:59,998 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:54:59,998 - INFO - instance_data_object_uuid 00c757c4-3c99-4521-82b1-3e3a12d49854 is already in the feature database.  Skipping it!
+2024-12-08 21:54:59,998 - INFO - supporting data file UUID: e4481467-4b06-43b0-9e22-b3c5fa930709.
+2024-12-08 21:54:59,998 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Mn1_vtz.e4481467-4b06-43b0-9e22-b3c5fa930709.chk.
+2024-12-08 21:54:59,998 - INFO - assuming Mn1_vtz.e4481467-4b06-43b0-9e22-b3c5fa930709.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:54:59,998 - INFO - parsing ../problem_instances/problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json
+2024-12-08 21:54:59,998 - INFO - problem_instance UUID: 127cfea5-8a7d-45a0-9012-949816a0b8d9
+2024-12-08 21:54:59,998 - INFO - problem_instance short name: n_h3_0
+2024-12-08 21:54:59,998 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-08 21:54:59,998 - INFO - task UUID: 77c3a92c-066c-4043-a4a1-5e8324014d0b...
+2024-12-08 21:54:59,999 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,000 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,000 - INFO - number of supporting files: 2
+2024-12-08 21:55:00,000 - INFO - supporting data file UUID: 9820e181-088a-4b00-8a14-8cafb952ccdd.
+2024-12-08 21:55:00,000 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz.
+2024-12-08 21:55:00,000 - INFO - assuming fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz is an FCIDUMP file.
+2024-12-08 21:55:00,014 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,014 - INFO - instance_data_object_uuid 9820e181-088a-4b00-8a14-8cafb952ccdd is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,014 - INFO - supporting data file UUID: e3cda046-ae0d-47d9-b012-7f1e5f632f71.
+2024-12-08 21:55:00,014 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk.
+2024-12-08 21:55:00,014 - INFO - assuming n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:00,014 - INFO - task UUID: 1094e868-f84e-403b-9b54-50802b1cdb60...
+2024-12-08 21:55:00,016 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,016 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,016 - INFO - number of supporting files: 2
+2024-12-08 21:55:00,016 - INFO - supporting data file UUID: 3b423f54-aa64-4331-a59b-d6c37de1fbb6.
+2024-12-08 21:55:00,016 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n_h3_cc-pVTZ.3b423f54-aa64-4331-a59b-d6c37de1fbb6.gz.
+2024-12-08 21:55:00,016 - INFO - assuming fcidump.n_h3_cc-pVTZ.3b423f54-aa64-4331-a59b-d6c37de1fbb6.gz is an FCIDUMP file.
+2024-12-08 21:55:00,029 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,030 - INFO - instance_data_object_uuid 3b423f54-aa64-4331-a59b-d6c37de1fbb6 is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,030 - INFO - supporting data file UUID: 15125674-abf8-4db2-9db6-9d293b677584.
+2024-12-08 21:55:00,030 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n_h3_cc-pVTZ.15125674-abf8-4db2-9db6-9d293b677584.chk.
+2024-12-08 21:55:00,030 - INFO - assuming n_h3_cc-pVTZ.15125674-abf8-4db2-9db6-9d293b677584.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:00,030 - INFO - parsing ../problem_instances/problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json
+2024-12-08 21:55:00,030 - INFO - problem_instance UUID: 8846a90e-96cb-4bc3-ad06-5388212f728e
+2024-12-08 21:55:00,030 - INFO - problem_instance short name: h_c_n_0
+2024-12-08 21:55:00,030 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-08 21:55:00,030 - INFO - task UUID: 94db0c2c-89f6-4c3d-b886-a3a6a2bdad1d...
+2024-12-08 21:55:00,031 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,031 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,031 - INFO - number of supporting files: 2
+2024-12-08 21:55:00,031 - INFO - supporting data file UUID: 8ab023ed-7cdf-49e6-87d9-369a13f2ac82.
+2024-12-08 21:55:00,031 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz.
+2024-12-08 21:55:00,032 - INFO - assuming fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz is an FCIDUMP file.
+2024-12-08 21:55:00,045 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,045 - INFO - instance_data_object_uuid 8ab023ed-7cdf-49e6-87d9-369a13f2ac82 is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,045 - INFO - supporting data file UUID: 46053168-a236-4e18-a305-965bdce3e019.
+2024-12-08 21:55:00,045 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk.
+2024-12-08 21:55:00,045 - INFO - assuming h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:00,045 - INFO - task UUID: c5ef4702-fc8d-4168-b594-8d5872fdb523...
+2024-12-08 21:55:00,046 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,047 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,047 - INFO - number of supporting files: 2
+2024-12-08 21:55:00,047 - INFO - supporting data file UUID: 6fdfd37c-a5dc-4481-b08e-87dcfec8a4de.
+2024-12-08 21:55:00,047 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_c_n_cc-pVTZ.6fdfd37c-a5dc-4481-b08e-87dcfec8a4de.gz.
+2024-12-08 21:55:00,047 - INFO - assuming fcidump.h_c_n_cc-pVTZ.6fdfd37c-a5dc-4481-b08e-87dcfec8a4de.gz is an FCIDUMP file.
+2024-12-08 21:55:00,059 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,060 - INFO - instance_data_object_uuid 6fdfd37c-a5dc-4481-b08e-87dcfec8a4de is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,060 - INFO - supporting data file UUID: 6e127086-f92c-4ff5-ab61-7999670be0e7.
+2024-12-08 21:55:00,060 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_c_n_cc-pVTZ.6e127086-f92c-4ff5-ab61-7999670be0e7.chk.
+2024-12-08 21:55:00,060 - INFO - assuming h_c_n_cc-pVTZ.6e127086-f92c-4ff5-ab61-7999670be0e7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:00,060 - INFO - parsing ../problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json
+2024-12-08 21:55:00,060 - INFO - problem_instance UUID: edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76
+2024-12-08 21:55:00,060 - INFO - problem_instance short name: na2_0
+2024-12-08 21:55:00,060 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-08 21:55:00,060 - INFO - task UUID: 4fb7e994-8e7a-4acd-86d4-bb52db824cfc...
+2024-12-08 21:55:00,061 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,061 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,061 - INFO - number of supporting files: 2
+2024-12-08 21:55:00,061 - INFO - supporting data file UUID: 4ceb8edc-937e-4cb6-9e42-51b6760b2557.
+2024-12-08 21:55:00,061 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz.
+2024-12-08 21:55:00,061 - INFO - assuming fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz is an FCIDUMP file.
+2024-12-08 21:55:00,074 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,074 - INFO - instance_data_object_uuid 4ceb8edc-937e-4cb6-9e42-51b6760b2557 is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,074 - INFO - supporting data file UUID: 2014a3d7-1779-4d85-810f-ab908557987f.
+2024-12-08 21:55:00,074 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk.
+2024-12-08 21:55:00,074 - INFO - assuming na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:00,074 - INFO - task UUID: f96de7fe-5c88-4083-8c48-72bc094cccfd...
+2024-12-08 21:55:00,075 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,076 - INFO - number of orbitals:  118
+2024-12-08 21:55:00,076 - INFO - too many orbitals!  we are only considering max_num_orbitals 95.
+2024-12-08 21:55:00,076 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-08 21:55:00,076 - INFO - moving on ...
+2024-12-08 21:55:00,076 - INFO - task UUID: 620e9ff4-07bf-4767-9237-d39aa659b8e5...
+2024-12-08 21:55:00,077 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,077 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,077 - INFO - number of supporting files: 2
+2024-12-08 21:55:00,077 - INFO - supporting data file UUID: c288da42-cf53-4437-a310-24bf3e35e008.
+2024-12-08 21:55:00,077 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na2_cc-pVTZ.c288da42-cf53-4437-a310-24bf3e35e008.gz.
+2024-12-08 21:55:00,077 - INFO - assuming fcidump.na2_cc-pVTZ.c288da42-cf53-4437-a310-24bf3e35e008.gz is an FCIDUMP file.
+2024-12-08 21:55:00,089 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,090 - INFO - instance_data_object_uuid c288da42-cf53-4437-a310-24bf3e35e008 is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,090 - INFO - supporting data file UUID: 74e99e36-315d-4e29-a4c9-2ae0b1c932d6.
+2024-12-08 21:55:00,090 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na2_cc-pVTZ.74e99e36-315d-4e29-a4c9-2ae0b1c932d6.chk.
+2024-12-08 21:55:00,090 - INFO - assuming na2_cc-pVTZ.74e99e36-315d-4e29-a4c9-2ae0b1c932d6.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:00,090 - INFO - parsing ../problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-08 21:55:00,090 - INFO - problem_instance UUID: 0e393c20-3915-42b9-a8aa-29bf53548269
+2024-12-08 21:55:00,090 - INFO - problem_instance short name: cl2_0
+2024-12-08 21:55:00,090 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-08 21:55:00,090 - INFO - task UUID: c01649e2-8c5c-4827-a037-1ede2159e558...
+2024-12-08 21:55:00,091 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,091 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,091 - INFO - number of supporting files: 2
+2024-12-08 21:55:00,091 - INFO - supporting data file UUID: 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.
+2024-12-08 21:55:00,091 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz.
+2024-12-08 21:55:00,091 - INFO - assuming fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz is an FCIDUMP file.
+2024-12-08 21:55:00,105 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,105 - INFO - instance_data_object_uuid 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52 is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,105 - INFO - supporting data file UUID: 5277b7f4-854c-45a4-a98e-95db9b40c071.
+2024-12-08 21:55:00,105 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk.
+2024-12-08 21:55:00,105 - INFO - assuming cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:00,105 - INFO - task UUID: 214bb702-d7bc-4141-8cf3-f6979ba0f67a...
+2024-12-08 21:55:00,106 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,107 - INFO - number of orbitals:  118
+2024-12-08 21:55:00,107 - INFO - too many orbitals!  we are only considering max_num_orbitals 95.
+2024-12-08 21:55:00,107 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-08 21:55:00,107 - INFO - moving on ...
+2024-12-08 21:55:00,107 - INFO - task UUID: 35e4c771-0f4f-4413-b42f-132f1e606cb0...
+2024-12-08 21:55:00,108 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,108 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,108 - INFO - number of supporting files: 2
+2024-12-08 21:55:00,108 - INFO - supporting data file UUID: 781d0704-7a95-4183-9c50-cbdbd976884a.
+2024-12-08 21:55:00,108 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVTZ.781d0704-7a95-4183-9c50-cbdbd976884a.gz.
+2024-12-08 21:55:00,108 - INFO - assuming fcidump.cl2_cc-pVTZ.781d0704-7a95-4183-9c50-cbdbd976884a.gz is an FCIDUMP file.
+2024-12-08 21:55:00,121 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,122 - INFO - instance_data_object_uuid 781d0704-7a95-4183-9c50-cbdbd976884a is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,122 - INFO - supporting data file UUID: 27d1c1c2-cd2f-4637-bb4c-b1535dff60a5.
+2024-12-08 21:55:00,122 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/cl2_cc-pVTZ.27d1c1c2-cd2f-4637-bb4c-b1535dff60a5.chk.
+2024-12-08 21:55:00,122 - INFO - assuming cl2_cc-pVTZ.27d1c1c2-cd2f-4637-bb4c-b1535dff60a5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:00,122 - INFO - parsing ../problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json
+2024-12-08 21:55:00,122 - INFO - problem_instance UUID: b1c5ac4e-9b94-4e89-9557-da2026933172
+2024-12-08 21:55:00,122 - INFO - problem_instance short name: c2_h6_0
+2024-12-08 21:55:00,122 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-08 21:55:00,122 - INFO - task UUID: 15a25e30-cba9-4f63-80a6-ef95a8c79d41...
+2024-12-08 21:55:00,123 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,123 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,123 - INFO - number of supporting files: 2
+2024-12-08 21:55:00,124 - INFO - supporting data file UUID: da21513f-c490-45e2-8ce9-1c7a511ca925.
+2024-12-08 21:55:00,124 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h6_cc-pVDZ.da21513f-c490-45e2-8ce9-1c7a511ca925.gz.
+2024-12-08 21:55:00,124 - INFO - assuming fcidump.c2_h6_cc-pVDZ.da21513f-c490-45e2-8ce9-1c7a511ca925.gz is an FCIDUMP file.
+2024-12-08 21:55:00,137 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,137 - INFO - instance_data_object_uuid da21513f-c490-45e2-8ce9-1c7a511ca925 is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,138 - INFO - supporting data file UUID: 3f2b2cd3-e675-403f-bea0-92e5f2a909aa.
+2024-12-08 21:55:00,138 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h6_cc-pVDZ.3f2b2cd3-e675-403f-bea0-92e5f2a909aa.chk.
+2024-12-08 21:55:00,138 - INFO - assuming c2_h6_cc-pVDZ.3f2b2cd3-e675-403f-bea0-92e5f2a909aa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:00,138 - INFO - parsing ../problem_instances/problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
+2024-12-08 21:55:00,138 - INFO - problem_instance UUID: cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8
+2024-12-08 21:55:00,138 - INFO - problem_instance short name: mn_mono
+2024-12-08 21:55:00,138 - INFO - contains 8 associated tasks (Hamiltonians).
+2024-12-08 21:55:00,138 - INFO - task UUID: de3ea361-c2d3-4ab6-add4-ccd43cea6aa8...
+2024-12-08 21:55:00,138 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:00,138 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:00,138 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:00,139 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,140 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,140 - INFO - number of supporting files: 1
+2024-12-08 21:55:00,140 - INFO - supporting data file UUID: 68af0b80-3d27-4aba-84f9-bcdd30a9255b.
+2024-12-08 21:55:00,140 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz.
+2024-12-08 21:55:00,140 - INFO - assuming fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz is an FCIDUMP file.
+2024-12-08 21:55:00,153 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,153 - INFO - instance_data_object_uuid 68af0b80-3d27-4aba-84f9-bcdd30a9255b is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,153 - INFO - task UUID: 6c39d3a7-c71a-4049-a8c7-3a3a4b61d8da...
+2024-12-08 21:55:00,153 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:00,154 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:00,154 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:00,155 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,155 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,155 - INFO - number of supporting files: 1
+2024-12-08 21:55:00,155 - INFO - supporting data file UUID: 28a7820f-63fe-4920-aeec-a7ffe7e55d83.
+2024-12-08 21:55:00,155 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz.
+2024-12-08 21:55:00,155 - INFO - assuming fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz is an FCIDUMP file.
+2024-12-08 21:55:00,169 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,169 - INFO - instance_data_object_uuid 28a7820f-63fe-4920-aeec-a7ffe7e55d83 is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,169 - INFO - task UUID: 1ade03f3-06b1-4e95-b271-fea5a6343829...
+2024-12-08 21:55:00,169 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:00,169 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:00,169 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:00,170 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,171 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,171 - INFO - number of supporting files: 1
+2024-12-08 21:55:00,171 - INFO - supporting data file UUID: f738fcd6-7ddc-4d70-8ff9-4019e3718b04.
+2024-12-08 21:55:00,171 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz.
+2024-12-08 21:55:00,171 - INFO - assuming fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz is an FCIDUMP file.
+2024-12-08 21:55:00,184 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,184 - INFO - instance_data_object_uuid f738fcd6-7ddc-4d70-8ff9-4019e3718b04 is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,186 - INFO - task UUID: ff0da1e2-2c76-4589-aefa-c13bb1a1ef8f...
+2024-12-08 21:55:00,186 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:00,186 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:00,186 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:00,187 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,188 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,188 - INFO - number of supporting files: 1
+2024-12-08 21:55:00,188 - INFO - supporting data file UUID: 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.
+2024-12-08 21:55:00,188 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz.
+2024-12-08 21:55:00,188 - INFO - assuming fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz is an FCIDUMP file.
+2024-12-08 21:55:00,202 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,203 - INFO - instance_data_object_uuid 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,203 - INFO - task UUID: a9c90f98-6557-44d2-9ca0-0c9122f4080c...
+2024-12-08 21:55:00,203 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:00,203 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:00,203 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:00,204 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,205 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,205 - INFO - number of supporting files: 1
+2024-12-08 21:55:00,205 - INFO - supporting data file UUID: 027490ba-34f9-4340-89ab-27fd110d2821.
+2024-12-08 21:55:00,205 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz.
+2024-12-08 21:55:00,205 - INFO - assuming fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz is an FCIDUMP file.
+2024-12-08 21:55:00,219 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,219 - INFO - instance_data_object_uuid 027490ba-34f9-4340-89ab-27fd110d2821 is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,219 - INFO - task UUID: a16168e2-98cd-430d-a180-84f64b4d5e75...
+2024-12-08 21:55:00,219 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:00,219 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:00,219 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:00,220 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,221 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,221 - INFO - number of supporting files: 1
+2024-12-08 21:55:00,221 - INFO - supporting data file UUID: bae2da57-6a69-483e-95bc-b77f72ebfba8.
+2024-12-08 21:55:00,221 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz.
+2024-12-08 21:55:00,221 - INFO - assuming fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz is an FCIDUMP file.
+2024-12-08 21:55:00,235 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,236 - INFO - instance_data_object_uuid bae2da57-6a69-483e-95bc-b77f72ebfba8 is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,236 - INFO - task UUID: 590c2f0b-964b-4d09-96ad-101a9be59cab...
+2024-12-08 21:55:00,236 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:00,236 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:00,236 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:00,237 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,238 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,238 - INFO - number of supporting files: 1
+2024-12-08 21:55:00,238 - INFO - supporting data file UUID: 72343006-774e-4192-b481-fa840ed25573.
+2024-12-08 21:55:00,238 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz.
+2024-12-08 21:55:00,238 - INFO - assuming fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz is an FCIDUMP file.
+2024-12-08 21:55:00,251 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,252 - INFO - instance_data_object_uuid 72343006-774e-4192-b481-fa840ed25573 is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,252 - INFO - task UUID: 6e617348-d0b3-4b6d-9923-ea54ba5cf751...
+2024-12-08 21:55:00,252 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:00,252 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:00,252 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:00,253 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,253 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,253 - INFO - number of supporting files: 1
+2024-12-08 21:55:00,253 - INFO - supporting data file UUID: ea55abec-8253-445d-85fa-914948b5e5a5.
+2024-12-08 21:55:00,253 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz.
+2024-12-08 21:55:00,253 - INFO - assuming fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz is an FCIDUMP file.
+2024-12-08 21:55:00,266 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,267 - INFO - instance_data_object_uuid ea55abec-8253-445d-85fa-914948b5e5a5 is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,267 - INFO - parsing ../problem_instances/problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json
+2024-12-08 21:55:00,267 - INFO - problem_instance UUID: 2140edd4-8eb3-4270-b753-278334998e3d
+2024-12-08 21:55:00,267 - INFO - problem_instance short name: CrO_0
+2024-12-08 21:55:00,267 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-08 21:55:00,267 - INFO - task UUID: e0101b06-dfd6-4caa-8580-a9815b225204...
+2024-12-08 21:55:00,268 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,268 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,268 - INFO - number of supporting files: 2
+2024-12-08 21:55:00,268 - INFO - supporting data file UUID: b9a18106-c719-4d0c-af12-30ded772eb55.
+2024-12-08 21:55:00,268 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.CrO_vdz.b9a18106-c719-4d0c-af12-30ded772eb55.gz.
+2024-12-08 21:55:00,268 - INFO - assuming fcidump.CrO_vdz.b9a18106-c719-4d0c-af12-30ded772eb55.gz is an FCIDUMP file.
+2024-12-08 21:55:00,282 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,282 - INFO - instance_data_object_uuid b9a18106-c719-4d0c-af12-30ded772eb55 is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,282 - INFO - supporting data file UUID: 59764ee7-250e-4e06-89c7-e9cdc5850196.
+2024-12-08 21:55:00,282 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/CrO_vdz.59764ee7-250e-4e06-89c7-e9cdc5850196.chk.
+2024-12-08 21:55:00,282 - INFO - assuming CrO_vdz.59764ee7-250e-4e06-89c7-e9cdc5850196.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:00,282 - INFO - parsing ../problem_instances/problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json
+2024-12-08 21:55:00,283 - INFO - problem_instance UUID: ea2e13c5-6d80-466e-bd6b-6289e10ed82b
+2024-12-08 21:55:00,283 - INFO - problem_instance short name: h_o_cl_0
+2024-12-08 21:55:00,283 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-08 21:55:00,283 - INFO - task UUID: bd44e482-057d-42c3-a052-cbd952fa8025...
+2024-12-08 21:55:00,284 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,284 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,284 - INFO - number of supporting files: 2
+2024-12-08 21:55:00,284 - INFO - supporting data file UUID: 95dec49b-7d4e-4889-9e31-97e21db7b329.
+2024-12-08 21:55:00,284 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz.
+2024-12-08 21:55:00,284 - INFO - assuming fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz is an FCIDUMP file.
+2024-12-08 21:55:00,298 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,298 - INFO - instance_data_object_uuid 95dec49b-7d4e-4889-9e31-97e21db7b329 is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,298 - INFO - supporting data file UUID: aa593c42-1dff-4302-b3f6-85eb6945f108.
+2024-12-08 21:55:00,298 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk.
+2024-12-08 21:55:00,298 - INFO - assuming h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:00,298 - INFO - task UUID: fea4b4a2-64a1-45c3-a760-83aec702bdca...
+2024-12-08 21:55:00,299 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,299 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,299 - INFO - number of supporting files: 2
+2024-12-08 21:55:00,299 - INFO - supporting data file UUID: e8ed1ee4-2780-4978-8d21-d1a23a30ae8d.
+2024-12-08 21:55:00,299 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_o_cl_cc-pVTZ.e8ed1ee4-2780-4978-8d21-d1a23a30ae8d.gz.
+2024-12-08 21:55:00,299 - INFO - assuming fcidump.h_o_cl_cc-pVTZ.e8ed1ee4-2780-4978-8d21-d1a23a30ae8d.gz is an FCIDUMP file.
+2024-12-08 21:55:00,312 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,313 - INFO - instance_data_object_uuid e8ed1ee4-2780-4978-8d21-d1a23a30ae8d is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,313 - INFO - supporting data file UUID: 3f652fb4-0324-46c1-ae9a-d69ed4da1756.
+2024-12-08 21:55:00,313 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_o_cl_cc-pVTZ.3f652fb4-0324-46c1-ae9a-d69ed4da1756.chk.
+2024-12-08 21:55:00,313 - INFO - assuming h_o_cl_cc-pVTZ.3f652fb4-0324-46c1-ae9a-d69ed4da1756.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:00,313 - INFO - parsing ../problem_instances/problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json
+2024-12-08 21:55:00,313 - INFO - problem_instance UUID: a14a1e28-71c5-4e23-bf6e-dd9662a6df58
+2024-12-08 21:55:00,313 - INFO - problem_instance short name: V_0
+2024-12-08 21:55:00,313 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-08 21:55:00,313 - INFO - task UUID: 0f0c8766-4bf5-4c1e-991a-9dafe9bc8f27...
+2024-12-08 21:55:00,314 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,315 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,315 - INFO - number of supporting files: 2
+2024-12-08 21:55:00,315 - INFO - supporting data file UUID: 950e31e2-142f-480b-b0d1-174381bdb64a.
+2024-12-08 21:55:00,315 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V0_vdz.950e31e2-142f-480b-b0d1-174381bdb64a.gz.
+2024-12-08 21:55:00,315 - INFO - assuming fcidump.V0_vdz.950e31e2-142f-480b-b0d1-174381bdb64a.gz is an FCIDUMP file.
+2024-12-08 21:55:00,328 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,328 - INFO - instance_data_object_uuid 950e31e2-142f-480b-b0d1-174381bdb64a is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,328 - INFO - supporting data file UUID: 5b236de2-1bb4-442b-8519-0af6e44d857d.
+2024-12-08 21:55:00,328 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/V0_vdz.5b236de2-1bb4-442b-8519-0af6e44d857d.chk.
+2024-12-08 21:55:00,328 - INFO - assuming V0_vdz.5b236de2-1bb4-442b-8519-0af6e44d857d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:00,328 - INFO - task UUID: 338f4b6e-775c-413b-a508-9132659ebbc3...
+2024-12-08 21:55:00,329 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,329 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,329 - INFO - number of supporting files: 2
+2024-12-08 21:55:00,329 - INFO - supporting data file UUID: d85e35e4-fe5c-4ea9-a5aa-d0273321a1dd.
+2024-12-08 21:55:00,329 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V0_vtz.d85e35e4-fe5c-4ea9-a5aa-d0273321a1dd.gz.
+2024-12-08 21:55:00,330 - INFO - assuming fcidump.V0_vtz.d85e35e4-fe5c-4ea9-a5aa-d0273321a1dd.gz is an FCIDUMP file.
+2024-12-08 21:55:00,343 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,343 - INFO - instance_data_object_uuid d85e35e4-fe5c-4ea9-a5aa-d0273321a1dd is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,343 - INFO - supporting data file UUID: 1c843e96-bab4-4f23-8a9e-df61638fb804.
+2024-12-08 21:55:00,343 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/V0_vtz.1c843e96-bab4-4f23-8a9e-df61638fb804.chk.
+2024-12-08 21:55:00,343 - INFO - assuming V0_vtz.1c843e96-bab4-4f23-8a9e-df61638fb804.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:00,343 - INFO - parsing ../problem_instances/problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json
+2024-12-08 21:55:00,343 - INFO - problem_instance UUID: 25fd617b-8e7f-4422-9e97-cc3f6b0d3876
+2024-12-08 21:55:00,343 - INFO - problem_instance short name: h2_c_o_0
+2024-12-08 21:55:00,343 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-08 21:55:00,343 - INFO - task UUID: d58cb72b-e144-4164-aec0-309aaef6394c...
+2024-12-08 21:55:00,344 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,344 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,344 - INFO - number of supporting files: 2
+2024-12-08 21:55:00,344 - INFO - supporting data file UUID: d3d8851e-f3df-490c-975a-467933bd9fa1.
+2024-12-08 21:55:00,345 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz.
+2024-12-08 21:55:00,345 - INFO - assuming fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz is an FCIDUMP file.
+2024-12-08 21:55:00,358 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,358 - INFO - instance_data_object_uuid d3d8851e-f3df-490c-975a-467933bd9fa1 is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,359 - INFO - supporting data file UUID: 25a78420-0b29-4de5-acdc-104aa0f0b9fb.
+2024-12-08 21:55:00,359 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk.
+2024-12-08 21:55:00,359 - INFO - assuming h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:00,359 - INFO - task UUID: ed09e1bf-40f3-4bf0-b9c7-7bb1990c5cae...
+2024-12-08 21:55:00,360 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,360 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,360 - INFO - number of supporting files: 2
+2024-12-08 21:55:00,360 - INFO - supporting data file UUID: f1c78add-0e23-423a-bb96-f1370626aa47.
+2024-12-08 21:55:00,360 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_c_o_cc-pVTZ.f1c78add-0e23-423a-bb96-f1370626aa47.gz.
+2024-12-08 21:55:00,360 - INFO - assuming fcidump.h2_c_o_cc-pVTZ.f1c78add-0e23-423a-bb96-f1370626aa47.gz is an FCIDUMP file.
+2024-12-08 21:55:00,374 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,374 - INFO - instance_data_object_uuid f1c78add-0e23-423a-bb96-f1370626aa47 is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,374 - INFO - supporting data file UUID: 30bd24e2-947b-4917-89bb-8bdb17406ff5.
+2024-12-08 21:55:00,374 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_c_o_cc-pVTZ.30bd24e2-947b-4917-89bb-8bdb17406ff5.chk.
+2024-12-08 21:55:00,374 - INFO - assuming h2_c_o_cc-pVTZ.30bd24e2-947b-4917-89bb-8bdb17406ff5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:00,374 - INFO - parsing ../problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
+2024-12-08 21:55:00,374 - INFO - problem_instance UUID: dc8bdc56-5ebd-4996-6b81-81b1a06d8c76
+2024-12-08 21:55:00,374 - INFO - problem_instance short name: blue_dimer
+2024-12-08 21:55:00,375 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-08 21:55:00,375 - INFO - task UUID: 9da97ef6-4bad-4c82-8576-9b8e539a7ba8...
+2024-12-08 21:55:00,375 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:00,375 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:00,375 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:00,376 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,376 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,376 - INFO - number of supporting files: 1
+2024-12-08 21:55:00,376 - INFO - supporting data file UUID: 46967cfc-d867-40e8-bef0-9655c46cef29.
+2024-12-08 21:55:00,376 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz.
+2024-12-08 21:55:00,377 - INFO - assuming fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz is an FCIDUMP file.
+2024-12-08 21:55:00,391 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,391 - INFO - instance_data_object_uuid 46967cfc-d867-40e8-bef0-9655c46cef29 is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,391 - INFO - task UUID: f20db1b1-86e3-4ddf-96ff-a6d37f331935...
+2024-12-08 21:55:00,391 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:00,392 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:00,392 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:00,393 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,394 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,394 - INFO - number of supporting files: 1
+2024-12-08 21:55:00,394 - INFO - supporting data file UUID: 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.
+2024-12-08 21:55:00,394 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz.
+2024-12-08 21:55:00,394 - INFO - assuming fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz is an FCIDUMP file.
+2024-12-08 21:55:00,408 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,408 - INFO - instance_data_object_uuid 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5 is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,408 - INFO - task UUID: 742be33c-0982-4b06-b324-1d86242e28d9...
+2024-12-08 21:55:00,408 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:00,408 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:00,408 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:00,410 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,410 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,410 - INFO - number of supporting files: 1
+2024-12-08 21:55:00,410 - INFO - supporting data file UUID: 7db0f859-073f-46af-9325-016a67229a4b.
+2024-12-08 21:55:00,410 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz.
+2024-12-08 21:55:00,410 - INFO - assuming fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz is an FCIDUMP file.
+2024-12-08 21:55:00,423 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,423 - INFO - instance_data_object_uuid 7db0f859-073f-46af-9325-016a67229a4b is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,423 - INFO - task UUID: 3b49563d-948a-4ecb-84a0-d3c0c2c0d217...
+2024-12-08 21:55:00,423 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:00,423 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:00,423 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:00,424 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,425 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,425 - INFO - number of supporting files: 1
+2024-12-08 21:55:00,425 - INFO - supporting data file UUID: 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.
+2024-12-08 21:55:00,425 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz.
+2024-12-08 21:55:00,425 - INFO - assuming fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz is an FCIDUMP file.
+2024-12-08 21:55:00,438 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,438 - INFO - instance_data_object_uuid 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,438 - INFO - task UUID: 950da653-13ce-4cd7-95d8-5045ab03d4bc...
+2024-12-08 21:55:00,438 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:00,439 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:00,439 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:00,440 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,440 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,440 - INFO - number of supporting files: 1
+2024-12-08 21:55:00,440 - INFO - supporting data file UUID: a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.
+2024-12-08 21:55:00,440 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz.
+2024-12-08 21:55:00,441 - INFO - assuming fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz is an FCIDUMP file.
+2024-12-08 21:55:00,454 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,454 - INFO - instance_data_object_uuid a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,454 - INFO - task UUID: 13821f5c-78a6-485c-9006-a17a234cde9f...
+2024-12-08 21:55:00,454 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:00,454 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:00,454 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:00,455 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,456 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,456 - INFO - number of supporting files: 1
+2024-12-08 21:55:00,456 - INFO - supporting data file UUID: d9707874-28d5-48b6-824e-a2e6c8753437.
+2024-12-08 21:55:00,456 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz.
+2024-12-08 21:55:00,456 - INFO - assuming fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz is an FCIDUMP file.
+2024-12-08 21:55:00,469 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,470 - INFO - instance_data_object_uuid d9707874-28d5-48b6-824e-a2e6c8753437 is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,470 - INFO - task UUID: 765594e5-44ac-41a2-89a7-f2ac03536379...
+2024-12-08 21:55:00,470 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:00,470 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:00,470 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:00,471 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,472 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,472 - INFO - number of supporting files: 1
+2024-12-08 21:55:00,472 - INFO - supporting data file UUID: 727ab190-e399-4bb6-a9b3-20ae57789bac.
+2024-12-08 21:55:00,472 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz.
+2024-12-08 21:55:00,472 - INFO - assuming fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz is an FCIDUMP file.
+2024-12-08 21:55:00,485 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,486 - INFO - instance_data_object_uuid 727ab190-e399-4bb6-a9b3-20ae57789bac is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,486 - INFO - task UUID: 858b9683-fc6c-4ebe-8c33-27f0d848f24f...
+2024-12-08 21:55:00,486 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:00,486 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:00,486 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:00,487 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,488 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,488 - INFO - number of supporting files: 1
+2024-12-08 21:55:00,488 - INFO - supporting data file UUID: e986eb83-6b9d-439e-85ca-a9b931eef4a2.
+2024-12-08 21:55:00,488 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz.
+2024-12-08 21:55:00,488 - INFO - assuming fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz is an FCIDUMP file.
+2024-12-08 21:55:00,501 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,501 - INFO - instance_data_object_uuid e986eb83-6b9d-439e-85ca-a9b931eef4a2 is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,501 - INFO - task UUID: 1a013e9f-7eab-4a1b-b486-1d9e2d99e754...
+2024-12-08 21:55:00,501 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:00,502 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:00,502 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:00,503 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,503 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,503 - INFO - number of supporting files: 1
+2024-12-08 21:55:00,503 - INFO - supporting data file UUID: 6bf3207c-664b-4ed3-8e74-82b42e277234.
+2024-12-08 21:55:00,503 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz.
+2024-12-08 21:55:00,503 - INFO - assuming fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz is an FCIDUMP file.
+2024-12-08 21:55:00,517 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,517 - INFO - instance_data_object_uuid 6bf3207c-664b-4ed3-8e74-82b42e277234 is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,517 - INFO - task UUID: 001a0d11-165a-49c5-a334-643023029f40...
+2024-12-08 21:55:00,517 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:00,517 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:00,517 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:00,518 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,519 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,519 - INFO - number of supporting files: 1
+2024-12-08 21:55:00,519 - INFO - supporting data file UUID: fb3ecfad-6450-423e-aa58-d5cddab6f0f6.
+2024-12-08 21:55:00,519 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz.
+2024-12-08 21:55:00,519 - INFO - assuming fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz is an FCIDUMP file.
+2024-12-08 21:55:00,533 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,533 - INFO - instance_data_object_uuid fb3ecfad-6450-423e-aa58-d5cddab6f0f6 is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,533 - INFO - task UUID: 1c9508e3-b9fe-44f1-ae58-c6339ef43f47...
+2024-12-08 21:55:00,533 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:00,533 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:00,533 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:00,534 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,535 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,535 - INFO - number of supporting files: 1
+2024-12-08 21:55:00,535 - INFO - supporting data file UUID: dc406285-bac1-4b99-afbf-06728b7d699b.
+2024-12-08 21:55:00,535 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz.
+2024-12-08 21:55:00,535 - INFO - assuming fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz is an FCIDUMP file.
+2024-12-08 21:55:00,549 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,549 - INFO - instance_data_object_uuid dc406285-bac1-4b99-afbf-06728b7d699b is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,550 - INFO - task UUID: 6713517a-ab65-4381-aae1-0839dcd6c1a0...
+2024-12-08 21:55:00,550 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:00,550 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:00,550 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:00,551 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,552 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,552 - INFO - number of supporting files: 1
+2024-12-08 21:55:00,552 - INFO - supporting data file UUID: af9d6a83-7898-4c13-80eb-a83a533ebf2d.
+2024-12-08 21:55:00,552 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz.
+2024-12-08 21:55:00,552 - INFO - assuming fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz is an FCIDUMP file.
+2024-12-08 21:55:00,566 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,566 - INFO - instance_data_object_uuid af9d6a83-7898-4c13-80eb-a83a533ebf2d is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,566 - INFO - parsing ../problem_instances/problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json
+2024-12-08 21:55:00,566 - INFO - problem_instance UUID: 208f2e50-2b56-4e72-815a-cba5cec1264c
+2024-12-08 21:55:00,566 - INFO - problem_instance short name: h2_s_0
+2024-12-08 21:55:00,566 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-08 21:55:00,566 - INFO - task UUID: f2f09d9f-8328-4d4a-ba91-089f9e56bf0d...
+2024-12-08 21:55:00,567 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,568 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,568 - INFO - number of supporting files: 2
+2024-12-08 21:55:00,568 - INFO - supporting data file UUID: 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.
+2024-12-08 21:55:00,568 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz.
+2024-12-08 21:55:00,568 - INFO - assuming fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz is an FCIDUMP file.
+2024-12-08 21:55:00,581 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,581 - INFO - instance_data_object_uuid 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9 is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,582 - INFO - supporting data file UUID: b28fc567-776a-49e9-b537-f885125f2e41.
+2024-12-08 21:55:00,582 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk.
+2024-12-08 21:55:00,582 - INFO - assuming h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:00,582 - INFO - task UUID: 3d5186f9-82b3-4de0-9bc1-242d7bdb678a...
+2024-12-08 21:55:00,583 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,583 - INFO - number of orbitals:  119
+2024-12-08 21:55:00,583 - INFO - too many orbitals!  we are only considering max_num_orbitals 95.
+2024-12-08 21:55:00,583 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-08 21:55:00,583 - INFO - moving on ...
+2024-12-08 21:55:00,583 - INFO - task UUID: ec0baf59-05f5-49df-b5e5-8f887d822a10...
+2024-12-08 21:55:00,584 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,584 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,584 - INFO - number of supporting files: 2
+2024-12-08 21:55:00,584 - INFO - supporting data file UUID: 83f0f242-e184-4581-a77a-f019731d8a6f.
+2024-12-08 21:55:00,584 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVTZ.83f0f242-e184-4581-a77a-f019731d8a6f.gz.
+2024-12-08 21:55:00,584 - INFO - assuming fcidump.h2_s_cc-pVTZ.83f0f242-e184-4581-a77a-f019731d8a6f.gz is an FCIDUMP file.
+2024-12-08 21:55:00,599 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,599 - INFO - instance_data_object_uuid 83f0f242-e184-4581-a77a-f019731d8a6f is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,599 - INFO - supporting data file UUID: 2081f24a-d7ea-452a-b9bc-9901d06282d6.
+2024-12-08 21:55:00,599 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVTZ.2081f24a-d7ea-452a-b9bc-9901d06282d6.chk.
+2024-12-08 21:55:00,600 - INFO - assuming h2_s_cc-pVTZ.2081f24a-d7ea-452a-b9bc-9901d06282d6.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:00,600 - INFO - parsing ../problem_instances/problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json
+2024-12-08 21:55:00,600 - INFO - problem_instance UUID: 9b8083ab-ea59-47db-894c-95a0d2ba3cb6
+2024-12-08 21:55:00,600 - INFO - problem_instance short name: h2_o_0
+2024-12-08 21:55:00,600 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-08 21:55:00,600 - INFO - task UUID: 80d75334-b878-41ec-99a8-b21277f3df60...
+2024-12-08 21:55:00,601 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,601 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,601 - INFO - number of supporting files: 2
+2024-12-08 21:55:00,601 - INFO - supporting data file UUID: 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.
+2024-12-08 21:55:00,601 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz.
+2024-12-08 21:55:00,601 - INFO - assuming fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz is an FCIDUMP file.
+2024-12-08 21:55:00,614 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,614 - INFO - instance_data_object_uuid 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17 is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,614 - INFO - supporting data file UUID: 3a9877c5-bdd8-42e6-82de-5017afd0758b.
+2024-12-08 21:55:00,614 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk.
+2024-12-08 21:55:00,614 - INFO - assuming h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:00,615 - INFO - task UUID: 5e576716-0df8-4712-8f03-ea1ac3808e35...
+2024-12-08 21:55:00,616 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,616 - INFO - number of orbitals:  115
+2024-12-08 21:55:00,616 - INFO - too many orbitals!  we are only considering max_num_orbitals 95.
+2024-12-08 21:55:00,616 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-08 21:55:00,616 - INFO - moving on ...
+2024-12-08 21:55:00,616 - INFO - task UUID: 4e395cc5-b5d2-4b82-95a2-1276262386c8...
+2024-12-08 21:55:00,617 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,617 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,617 - INFO - number of supporting files: 2
+2024-12-08 21:55:00,617 - INFO - supporting data file UUID: dd869557-00f9-421f-ab39-faa9d8e05df2.
+2024-12-08 21:55:00,617 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVTZ.dd869557-00f9-421f-ab39-faa9d8e05df2.gz.
+2024-12-08 21:55:00,617 - INFO - assuming fcidump.h2_o_cc-pVTZ.dd869557-00f9-421f-ab39-faa9d8e05df2.gz is an FCIDUMP file.
+2024-12-08 21:55:00,631 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,631 - INFO - instance_data_object_uuid dd869557-00f9-421f-ab39-faa9d8e05df2 is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,631 - INFO - supporting data file UUID: 8d8f097e-dd3e-48ed-8cb8-204760a8cfa4.
+2024-12-08 21:55:00,631 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVTZ.8d8f097e-dd3e-48ed-8cb8-204760a8cfa4.chk.
+2024-12-08 21:55:00,631 - INFO - assuming h2_o_cc-pVTZ.8d8f097e-dd3e-48ed-8cb8-204760a8cfa4.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:00,631 - INFO - parsing ../problem_instances/problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json
+2024-12-08 21:55:00,631 - INFO - problem_instance UUID: 0c1dfb55-f021-409a-80b1-79c8c2908095
+2024-12-08 21:55:00,631 - INFO - problem_instance short name: si2_h6_0
+2024-12-08 21:55:00,631 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-08 21:55:00,631 - INFO - task UUID: 109f95c5-8561-458c-8f41-72be596b87e6...
+2024-12-08 21:55:00,632 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,633 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,633 - INFO - number of supporting files: 2
+2024-12-08 21:55:00,633 - INFO - supporting data file UUID: bdb74fe0-4d88-4e9f-8354-7ff891c21b5b.
+2024-12-08 21:55:00,633 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si2_h6_cc-pVDZ.bdb74fe0-4d88-4e9f-8354-7ff891c21b5b.gz.
+2024-12-08 21:55:00,633 - INFO - assuming fcidump.si2_h6_cc-pVDZ.bdb74fe0-4d88-4e9f-8354-7ff891c21b5b.gz is an FCIDUMP file.
+2024-12-08 21:55:00,646 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,647 - INFO - instance_data_object_uuid bdb74fe0-4d88-4e9f-8354-7ff891c21b5b is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,647 - INFO - supporting data file UUID: 6494dcb3-de3a-4bd2-bd92-a121241b95aa.
+2024-12-08 21:55:00,647 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si2_h6_cc-pVDZ.6494dcb3-de3a-4bd2-bd92-a121241b95aa.chk.
+2024-12-08 21:55:00,647 - INFO - assuming si2_h6_cc-pVDZ.6494dcb3-de3a-4bd2-bd92-a121241b95aa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:00,647 - INFO - parsing ../problem_instances/problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json
+2024-12-08 21:55:00,647 - INFO - problem_instance UUID: 1448d27d-bfa9-470f-a6c8-864a295b66f4
+2024-12-08 21:55:00,647 - INFO - problem_instance short name: Cu_0
+2024-12-08 21:55:00,647 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-08 21:55:00,647 - INFO - task UUID: 7f0518e8-e2c8-4912-8268-4de4cd504084...
+2024-12-08 21:55:00,648 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,648 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,648 - INFO - number of supporting files: 2
+2024-12-08 21:55:00,648 - INFO - supporting data file UUID: 48434e2f-f09e-474e-b98c-af180386a258.
+2024-12-08 21:55:00,648 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu0_vdz.48434e2f-f09e-474e-b98c-af180386a258.gz.
+2024-12-08 21:55:00,648 - INFO - assuming fcidump.Cu0_vdz.48434e2f-f09e-474e-b98c-af180386a258.gz is an FCIDUMP file.
+2024-12-08 21:55:00,660 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,661 - INFO - instance_data_object_uuid 48434e2f-f09e-474e-b98c-af180386a258 is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,661 - INFO - supporting data file UUID: 08885387-3319-4489-9487-56a333abf06b.
+2024-12-08 21:55:00,661 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cu0_vdz.08885387-3319-4489-9487-56a333abf06b.chk.
+2024-12-08 21:55:00,661 - INFO - assuming Cu0_vdz.08885387-3319-4489-9487-56a333abf06b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:00,661 - INFO - task UUID: 0f5171c4-cf55-4a82-99a2-c72edebce9c9...
+2024-12-08 21:55:00,662 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,662 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,662 - INFO - number of supporting files: 2
+2024-12-08 21:55:00,662 - INFO - supporting data file UUID: e304b6b5-b820-470d-a8b5-92d6354abd16.
+2024-12-08 21:55:00,662 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu0_vtz.e304b6b5-b820-470d-a8b5-92d6354abd16.gz.
+2024-12-08 21:55:00,662 - INFO - assuming fcidump.Cu0_vtz.e304b6b5-b820-470d-a8b5-92d6354abd16.gz is an FCIDUMP file.
+2024-12-08 21:55:00,674 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,674 - INFO - instance_data_object_uuid e304b6b5-b820-470d-a8b5-92d6354abd16 is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,674 - INFO - supporting data file UUID: 34a02644-d0a3-4e3b-987c-c7962587f41a.
+2024-12-08 21:55:00,674 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cu0_vtz.34a02644-d0a3-4e3b-987c-c7962587f41a.chk.
+2024-12-08 21:55:00,674 - INFO - assuming Cu0_vtz.34a02644-d0a3-4e3b-987c-c7962587f41a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:00,674 - INFO - parsing ../problem_instances/problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json
+2024-12-08 21:55:00,675 - INFO - problem_instance UUID: 02a8c4e9-9d15-4742-b4cc-7f47f69da0e5
+2024-12-08 21:55:00,675 - INFO - problem_instance short name: Cr_1
+2024-12-08 21:55:00,675 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-08 21:55:00,675 - INFO - task UUID: b24b71b9-971a-4aca-9fc0-7198d16ca9ed...
+2024-12-08 21:55:00,676 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,676 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,676 - INFO - number of supporting files: 2
+2024-12-08 21:55:00,676 - INFO - supporting data file UUID: 69a1826c-1bee-4855-8f5f-5df29035bfca.
+2024-12-08 21:55:00,676 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr1_vdz.69a1826c-1bee-4855-8f5f-5df29035bfca.gz.
+2024-12-08 21:55:00,676 - INFO - assuming fcidump.Cr1_vdz.69a1826c-1bee-4855-8f5f-5df29035bfca.gz is an FCIDUMP file.
+2024-12-08 21:55:00,688 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,688 - INFO - instance_data_object_uuid 69a1826c-1bee-4855-8f5f-5df29035bfca is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,688 - INFO - supporting data file UUID: 4ead3f70-392f-45e8-aa0d-f5e364d389d7.
+2024-12-08 21:55:00,688 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cr1_vdz.4ead3f70-392f-45e8-aa0d-f5e364d389d7.chk.
+2024-12-08 21:55:00,688 - INFO - assuming Cr1_vdz.4ead3f70-392f-45e8-aa0d-f5e364d389d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:00,688 - INFO - task UUID: e604a906-55fa-4b3f-bf17-c24a30312b84...
+2024-12-08 21:55:00,689 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,689 - INFO - number of orbitals:  135
+2024-12-08 21:55:00,689 - INFO - too many orbitals!  we are only considering max_num_orbitals 95.
+2024-12-08 21:55:00,689 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-08 21:55:00,690 - INFO - moving on ...
+2024-12-08 21:55:00,690 - INFO - task UUID: f4b120e9-acd0-4c7c-89e2-cc082f52f5cf...
+2024-12-08 21:55:00,690 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,691 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,691 - INFO - number of supporting files: 2
+2024-12-08 21:55:00,691 - INFO - supporting data file UUID: efaceb68-6fae-491a-bb90-1e3e3463f010.
+2024-12-08 21:55:00,691 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr1_vtz.efaceb68-6fae-491a-bb90-1e3e3463f010.gz.
+2024-12-08 21:55:00,691 - INFO - assuming fcidump.Cr1_vtz.efaceb68-6fae-491a-bb90-1e3e3463f010.gz is an FCIDUMP file.
+2024-12-08 21:55:00,704 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,704 - INFO - instance_data_object_uuid efaceb68-6fae-491a-bb90-1e3e3463f010 is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,704 - INFO - supporting data file UUID: 94cd9acd-268f-45c1-a101-1f2aa1ba8c7d.
+2024-12-08 21:55:00,704 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cr1_vtz.94cd9acd-268f-45c1-a101-1f2aa1ba8c7d.chk.
+2024-12-08 21:55:00,704 - INFO - assuming Cr1_vtz.94cd9acd-268f-45c1-a101-1f2aa1ba8c7d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:00,704 - INFO - parsing ../problem_instances/problem_instance.ru_macho.b78a10f2-ce8a-43c0-69ec-4cf666d8e85c.json
+2024-12-08 21:55:00,704 - INFO - problem_instance UUID: b78a10f2-ce8a-43c0-69ec-4cf666d8e85c
+2024-12-08 21:55:00,704 - INFO - problem_instance short name: ru_macho
+2024-12-08 21:55:00,704 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-08 21:55:00,704 - INFO - task UUID: 4357d5bb-ed2b-466a-947b-e868afb81d3d...
+2024-12-08 21:55:00,704 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:00,704 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:00,705 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:00,705 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,706 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,706 - INFO - number of supporting files: 1
+2024-12-08 21:55:00,706 - INFO - supporting data file UUID: 1dc29784-ab7f-45a1-9821-31fea4363d74.
+2024-12-08 21:55:00,706 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz.
+2024-12-08 21:55:00,706 - INFO - assuming fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz is an FCIDUMP file.
+2024-12-08 21:55:00,719 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,720 - INFO - instance_data_object_uuid 1dc29784-ab7f-45a1-9821-31fea4363d74 is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,720 - INFO - task UUID: b164af91-a758-445c-8e78-610ffd2ad795...
+2024-12-08 21:55:00,720 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:00,720 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:00,720 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:00,721 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,722 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,722 - INFO - number of supporting files: 1
+2024-12-08 21:55:00,722 - INFO - supporting data file UUID: 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.
+2024-12-08 21:55:00,722 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz.
+2024-12-08 21:55:00,722 - INFO - assuming fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz is an FCIDUMP file.
+2024-12-08 21:55:00,735 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,735 - INFO - instance_data_object_uuid 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2 is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,735 - INFO - task UUID: 28bd4997-c04c-4914-9984-0101713041fe...
+2024-12-08 21:55:00,735 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:00,735 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:00,735 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:00,736 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,737 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,737 - INFO - number of supporting files: 1
+2024-12-08 21:55:00,737 - INFO - supporting data file UUID: 587f69a8-4295-4d6d-811e-0eacfbc5f6dd.
+2024-12-08 21:55:00,737 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz.
+2024-12-08 21:55:00,737 - INFO - assuming fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz is an FCIDUMP file.
+2024-12-08 21:55:00,750 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,750 - INFO - instance_data_object_uuid 587f69a8-4295-4d6d-811e-0eacfbc5f6dd is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,750 - INFO - task UUID: dcf2b441-b297-4a89-ae18-5778ec2d674d...
+2024-12-08 21:55:00,750 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:00,751 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:00,751 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:00,752 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,752 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,752 - INFO - number of supporting files: 1
+2024-12-08 21:55:00,753 - INFO - supporting data file UUID: 46aea10c-d57f-4133-9837-3c57d474d9a2.
+2024-12-08 21:55:00,753 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz.
+2024-12-08 21:55:00,753 - INFO - assuming fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz is an FCIDUMP file.
+2024-12-08 21:55:00,767 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,768 - INFO - instance_data_object_uuid 46aea10c-d57f-4133-9837-3c57d474d9a2 is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,768 - INFO - task UUID: 6346b7fe-a4a5-4b10-a79b-706d4339923e...
+2024-12-08 21:55:00,768 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:00,768 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:00,768 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:00,769 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,770 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,770 - INFO - number of supporting files: 1
+2024-12-08 21:55:00,770 - INFO - supporting data file UUID: 496aaf89-2cdf-43cf-8b25-246e915cc8b5.
+2024-12-08 21:55:00,770 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz.
+2024-12-08 21:55:00,770 - INFO - assuming fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz is an FCIDUMP file.
+2024-12-08 21:55:00,784 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,784 - INFO - instance_data_object_uuid 496aaf89-2cdf-43cf-8b25-246e915cc8b5 is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,784 - INFO - task UUID: 68db6781-dd54-43c4-b667-7b754c4d5cdb...
+2024-12-08 21:55:00,784 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:00,784 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:00,784 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:00,785 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,786 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,786 - INFO - number of supporting files: 1
+2024-12-08 21:55:00,786 - INFO - supporting data file UUID: 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.
+2024-12-08 21:55:00,786 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz.
+2024-12-08 21:55:00,786 - INFO - assuming fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz is an FCIDUMP file.
+2024-12-08 21:55:00,798 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,799 - INFO - instance_data_object_uuid 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7 is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,799 - INFO - task UUID: d3ecd428-ee03-4d8b-aa14-af4d935781ed...
+2024-12-08 21:55:00,799 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:00,799 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:00,799 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:00,800 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,801 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,801 - INFO - number of supporting files: 1
+2024-12-08 21:55:00,801 - INFO - supporting data file UUID: e5e63f77-dbaa-431c-a53f-93c0f4c0758d.
+2024-12-08 21:55:00,801 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.4_ts_ru_macho_co2_noncan_0.2_new.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.gz.
+2024-12-08 21:55:00,801 - INFO - assuming fcidump.4_ts_ru_macho_co2_noncan_0.2_new.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.gz is an FCIDUMP file.
+2024-12-08 21:55:00,813 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,814 - INFO - instance_data_object_uuid e5e63f77-dbaa-431c-a53f-93c0f4c0758d is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,814 - INFO - task UUID: 89253c8f-0f01-4046-a138-1bada22f0a6a...
+2024-12-08 21:55:00,814 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:00,814 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:00,814 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:00,815 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,815 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,816 - INFO - number of supporting files: 1
+2024-12-08 21:55:00,816 - INFO - supporting data file UUID: d7bea809-6e34-49f8-8daf-8d728dd18268.
+2024-12-08 21:55:00,816 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz.
+2024-12-08 21:55:00,816 - INFO - assuming fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz is an FCIDUMP file.
+2024-12-08 21:55:00,828 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,828 - INFO - instance_data_object_uuid d7bea809-6e34-49f8-8daf-8d728dd18268 is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,828 - INFO - task UUID: 842d2152-2f91-4dce-b088-7ed26afb2381...
+2024-12-08 21:55:00,828 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:00,828 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:00,828 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:00,829 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,830 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,830 - INFO - number of supporting files: 1
+2024-12-08 21:55:00,830 - INFO - supporting data file UUID: 73ae455f-a729-4fac-a626-5654b03c1ef5.
+2024-12-08 21:55:00,830 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.6_ts_ru_macho_melact_noncan_0.2_new.73ae455f-a729-4fac-a626-5654b03c1ef5.gz.
+2024-12-08 21:55:00,830 - INFO - assuming fcidump.6_ts_ru_macho_melact_noncan_0.2_new.73ae455f-a729-4fac-a626-5654b03c1ef5.gz is an FCIDUMP file.
+2024-12-08 21:55:00,842 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,843 - INFO - instance_data_object_uuid 73ae455f-a729-4fac-a626-5654b03c1ef5 is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,843 - INFO - parsing ../problem_instances/problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json
+2024-12-08 21:55:00,843 - INFO - problem_instance UUID: 1c3155e0-3679-4eff-bed0-57a1082672c3
+2024-12-08 21:55:00,843 - INFO - problem_instance short name: c_o_0
+2024-12-08 21:55:00,843 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-08 21:55:00,843 - INFO - task UUID: 02588640-a5ae-48e6-b28b-f6759886ab70...
+2024-12-08 21:55:00,844 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,844 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,844 - INFO - number of supporting files: 2
+2024-12-08 21:55:00,844 - INFO - supporting data file UUID: 5de3dbbd-1d79-45c9-ac75-4140ae123baa.
+2024-12-08 21:55:00,844 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz.
+2024-12-08 21:55:00,844 - INFO - assuming fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz is an FCIDUMP file.
+2024-12-08 21:55:00,858 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,858 - INFO - instance_data_object_uuid 5de3dbbd-1d79-45c9-ac75-4140ae123baa is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,858 - INFO - supporting data file UUID: b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.
+2024-12-08 21:55:00,858 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk.
+2024-12-08 21:55:00,858 - INFO - assuming c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:00,858 - INFO - task UUID: 7ea61c79-c0e5-453b-8fd0-b176cb8821a7...
+2024-12-08 21:55:00,859 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,859 - INFO - number of orbitals:  110
+2024-12-08 21:55:00,859 - INFO - too many orbitals!  we are only considering max_num_orbitals 95.
+2024-12-08 21:55:00,859 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-08 21:55:00,859 - INFO - moving on ...
+2024-12-08 21:55:00,859 - INFO - task UUID: a92f6594-5ccc-4385-9cb5-8c21b4407dcf...
+2024-12-08 21:55:00,860 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,860 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,861 - INFO - number of supporting files: 2
+2024-12-08 21:55:00,861 - INFO - supporting data file UUID: 2b749f51-9ea9-41c4-9f67-e9c8334478c4.
+2024-12-08 21:55:00,861 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVTZ.2b749f51-9ea9-41c4-9f67-e9c8334478c4.gz.
+2024-12-08 21:55:00,861 - INFO - assuming fcidump.c_o_cc-pVTZ.2b749f51-9ea9-41c4-9f67-e9c8334478c4.gz is an FCIDUMP file.
+2024-12-08 21:55:00,874 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,874 - INFO - instance_data_object_uuid 2b749f51-9ea9-41c4-9f67-e9c8334478c4 is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,874 - INFO - supporting data file UUID: 362780fa-e430-4477-abe0-cef3e01f4bc8.
+2024-12-08 21:55:00,874 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVTZ.362780fa-e430-4477-abe0-cef3e01f4bc8.chk.
+2024-12-08 21:55:00,874 - INFO - assuming c_o_cc-pVTZ.362780fa-e430-4477-abe0-cef3e01f4bc8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:00,874 - INFO - parsing ../problem_instances/problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json
+2024-12-08 21:55:00,874 - INFO - problem_instance UUID: 9823b0dd-87b6-4793-9741-e8cbcf2b50c0
+2024-12-08 21:55:00,874 - INFO - problem_instance short name: Ti_1
+2024-12-08 21:55:00,874 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-08 21:55:00,875 - INFO - task UUID: 2cd76a23-0514-458a-b588-94e2d10564d3...
+2024-12-08 21:55:00,876 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,876 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,876 - INFO - number of supporting files: 2
+2024-12-08 21:55:00,876 - INFO - supporting data file UUID: 760e312c-9982-486d-b50e-d9acb003aedc.
+2024-12-08 21:55:00,876 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti1_vdz.760e312c-9982-486d-b50e-d9acb003aedc.gz.
+2024-12-08 21:55:00,876 - INFO - assuming fcidump.Ti1_vdz.760e312c-9982-486d-b50e-d9acb003aedc.gz is an FCIDUMP file.
+2024-12-08 21:55:00,890 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,890 - INFO - instance_data_object_uuid 760e312c-9982-486d-b50e-d9acb003aedc is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,890 - INFO - supporting data file UUID: c4414ea6-320e-4c98-89ef-cc16d7932fd7.
+2024-12-08 21:55:00,890 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Ti1_vdz.c4414ea6-320e-4c98-89ef-cc16d7932fd7.chk.
+2024-12-08 21:55:00,890 - INFO - assuming Ti1_vdz.c4414ea6-320e-4c98-89ef-cc16d7932fd7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:00,890 - INFO - task UUID: c7049602-5460-4277-8148-d9c66012f8f0...
+2024-12-08 21:55:00,891 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,892 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,892 - INFO - number of supporting files: 2
+2024-12-08 21:55:00,892 - INFO - supporting data file UUID: 2ae865cc-f4c6-4e9f-903c-c8221e06b7a9.
+2024-12-08 21:55:00,892 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti1_vtz.2ae865cc-f4c6-4e9f-903c-c8221e06b7a9.gz.
+2024-12-08 21:55:00,892 - INFO - assuming fcidump.Ti1_vtz.2ae865cc-f4c6-4e9f-903c-c8221e06b7a9.gz is an FCIDUMP file.
+2024-12-08 21:55:00,906 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,906 - INFO - instance_data_object_uuid 2ae865cc-f4c6-4e9f-903c-c8221e06b7a9 is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,906 - INFO - supporting data file UUID: 1391b3e4-1862-4808-8990-dab576dade6a.
+2024-12-08 21:55:00,906 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Ti1_vtz.1391b3e4-1862-4808-8990-dab576dade6a.chk.
+2024-12-08 21:55:00,906 - INFO - assuming Ti1_vtz.1391b3e4-1862-4808-8990-dab576dade6a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:00,906 - INFO - parsing ../problem_instances/problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
+2024-12-08 21:55:00,906 - INFO - problem_instance UUID: a8895776-3583-4884-fbc7-d6f9df21a7ac
+2024-12-08 21:55:00,907 - INFO - problem_instance short name: fe_red
+2024-12-08 21:55:00,907 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-08 21:55:00,907 - INFO - task UUID: 4970c526-817f-4c04-8d7e-797526d5948d...
+2024-12-08 21:55:00,907 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:00,907 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:00,907 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:00,908 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,909 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,909 - INFO - number of supporting files: 1
+2024-12-08 21:55:00,909 - INFO - supporting data file UUID: 79e71b3e-6364-4972-b4b3-07841fa8ba97.
+2024-12-08 21:55:00,909 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.gz.
+2024-12-08 21:55:00,909 - INFO - assuming fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.gz is an FCIDUMP file.
+2024-12-08 21:55:00,922 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,923 - INFO - instance_data_object_uuid 79e71b3e-6364-4972-b4b3-07841fa8ba97 is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,923 - INFO - task UUID: d27fb590-4e90-4d5a-bdb8-37fbf22f528b...
+2024-12-08 21:55:00,923 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:00,923 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:00,923 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:00,924 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,924 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,924 - INFO - number of supporting files: 1
+2024-12-08 21:55:00,925 - INFO - supporting data file UUID: e8f72c80-2fde-4bdc-ac1e-07220942f1c2.
+2024-12-08 21:55:00,925 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.51_6acme_0.2_old.e8f72c80-2fde-4bdc-ac1e-07220942f1c2.gz.
+2024-12-08 21:55:00,925 - INFO - assuming fcidump.51_6acme_0.2_old.e8f72c80-2fde-4bdc-ac1e-07220942f1c2.gz is an FCIDUMP file.
+2024-12-08 21:55:00,939 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,939 - INFO - instance_data_object_uuid e8f72c80-2fde-4bdc-ac1e-07220942f1c2 is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,939 - INFO - task UUID: a7cd2501-2f67-4fcd-b428-f6620f3596fe...
+2024-12-08 21:55:00,940 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:00,940 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:00,940 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:00,941 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,942 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,942 - INFO - number of supporting files: 1
+2024-12-08 21:55:00,943 - INFO - supporting data file UUID: 4854c3ff-b3ce-462b-ab8e-0b132cd880d0.
+2024-12-08 21:55:00,943 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.52_6acme_0.2_old.4854c3ff-b3ce-462b-ab8e-0b132cd880d0.gz.
+2024-12-08 21:55:00,943 - INFO - assuming fcidump.52_6acme_0.2_old.4854c3ff-b3ce-462b-ab8e-0b132cd880d0.gz is an FCIDUMP file.
+2024-12-08 21:55:00,955 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,956 - INFO - instance_data_object_uuid 4854c3ff-b3ce-462b-ab8e-0b132cd880d0 is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,956 - INFO - task UUID: d3bcc63c-57ad-4346-8290-e36447186440...
+2024-12-08 21:55:00,956 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:00,956 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:00,956 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:00,957 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,958 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,958 - INFO - number of supporting files: 1
+2024-12-08 21:55:00,958 - INFO - supporting data file UUID: 379a0693-4ac3-4ff0-be33-7be3f6cad84f.
+2024-12-08 21:55:00,958 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.gz.
+2024-12-08 21:55:00,958 - INFO - assuming fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.gz is an FCIDUMP file.
+2024-12-08 21:55:00,970 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,971 - INFO - instance_data_object_uuid 379a0693-4ac3-4ff0-be33-7be3f6cad84f is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,971 - INFO - task UUID: 41907f9f-923d-49e3-80a9-519962110ae7...
+2024-12-08 21:55:00,971 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:00,971 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:00,971 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:00,972 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,973 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,973 - INFO - number of supporting files: 1
+2024-12-08 21:55:00,973 - INFO - supporting data file UUID: 22ab7092-61bb-401f-ac43-912ec10ea48b.
+2024-12-08 21:55:00,973 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.54_ts56_0.2_old.22ab7092-61bb-401f-ac43-912ec10ea48b.gz.
+2024-12-08 21:55:00,973 - INFO - assuming fcidump.54_ts56_0.2_old.22ab7092-61bb-401f-ac43-912ec10ea48b.gz is an FCIDUMP file.
+2024-12-08 21:55:00,986 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:00,986 - INFO - instance_data_object_uuid 22ab7092-61bb-401f-ac43-912ec10ea48b is already in the feature database.  Skipping it!
+2024-12-08 21:55:00,986 - INFO - task UUID: ad9ceeaf-d7be-46b7-95a9-15bfd33f5022...
+2024-12-08 21:55:00,986 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:00,986 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:00,986 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:00,987 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:00,988 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:00,988 - INFO - number of supporting files: 1
+2024-12-08 21:55:00,988 - INFO - supporting data file UUID: 8a8780b0-a0ba-4b7e-9847-589302123e86.
+2024-12-08 21:55:00,988 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.55_ts56_0.2_old.8a8780b0-a0ba-4b7e-9847-589302123e86.gz.
+2024-12-08 21:55:00,988 - INFO - assuming fcidump.55_ts56_0.2_old.8a8780b0-a0ba-4b7e-9847-589302123e86.gz is an FCIDUMP file.
+2024-12-08 21:55:01,001 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,001 - INFO - instance_data_object_uuid 8a8780b0-a0ba-4b7e-9847-589302123e86 is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,002 - INFO - task UUID: adecdd92-73c7-416d-90da-b7a3da7ed50b...
+2024-12-08 21:55:01,002 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:01,002 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:01,002 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:01,003 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,004 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,004 - INFO - number of supporting files: 1
+2024-12-08 21:55:01,004 - INFO - supporting data file UUID: e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.
+2024-12-08 21:55:01,004 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.gz.
+2024-12-08 21:55:01,004 - INFO - assuming fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.gz is an FCIDUMP file.
+2024-12-08 21:55:01,018 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,019 - INFO - instance_data_object_uuid e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,019 - INFO - task UUID: 03c70feb-49b8-4113-831a-05e3ae55c66b...
+2024-12-08 21:55:01,019 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:01,019 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:01,019 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:01,020 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,021 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,021 - INFO - number of supporting files: 1
+2024-12-08 21:55:01,021 - INFO - supporting data file UUID: eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.
+2024-12-08 21:55:01,021 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.57_5_0.2_old.eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.gz.
+2024-12-08 21:55:01,021 - INFO - assuming fcidump.57_5_0.2_old.eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.gz is an FCIDUMP file.
+2024-12-08 21:55:01,035 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,036 - INFO - instance_data_object_uuid eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047 is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,036 - INFO - task UUID: 0e936335-6370-4587-92f0-02eafaf650ed...
+2024-12-08 21:55:01,036 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:01,036 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:01,036 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:01,037 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,038 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,038 - INFO - number of supporting files: 1
+2024-12-08 21:55:01,038 - INFO - supporting data file UUID: 5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.
+2024-12-08 21:55:01,038 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.58_5_0.2_old.5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.gz.
+2024-12-08 21:55:01,038 - INFO - assuming fcidump.58_5_0.2_old.5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.gz is an FCIDUMP file.
+2024-12-08 21:55:01,052 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,052 - INFO - instance_data_object_uuid 5f3178b5-0ad3-469a-ae08-e9ecdc637ed3 is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,052 - INFO - parsing ../problem_instances/problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json
+2024-12-08 21:55:01,053 - INFO - problem_instance UUID: 162f41da-af43-427c-a8bc-ae9fa97ace95
+2024-12-08 21:55:01,053 - INFO - problem_instance short name: O_0
+2024-12-08 21:55:01,053 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-08 21:55:01,053 - INFO - task UUID: 402d5237-16a3-4eb8-8bd4-5dcf2cb14c36...
+2024-12-08 21:55:01,054 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,054 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,054 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,054 - INFO - supporting data file UUID: c3e26bde-f8e2-4e34-a833-9176dc6c5d58.
+2024-12-08 21:55:01,054 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz.
+2024-12-08 21:55:01,054 - INFO - assuming fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz is an FCIDUMP file.
+2024-12-08 21:55:01,068 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,068 - INFO - instance_data_object_uuid c3e26bde-f8e2-4e34-a833-9176dc6c5d58 is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,068 - INFO - supporting data file UUID: ea4019d6-415e-4efd-8627-d973327ce19e.
+2024-12-08 21:55:01,068 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk.
+2024-12-08 21:55:01,068 - INFO - assuming O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,068 - INFO - task UUID: b4e88a1e-f05f-4ff7-bd91-b24a5073c6ca...
+2024-12-08 21:55:01,069 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,070 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,070 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,070 - INFO - supporting data file UUID: 31ade416-8bd1-4671-953c-c62f281cd96d.
+2024-12-08 21:55:01,070 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vqz.31ade416-8bd1-4671-953c-c62f281cd96d.gz.
+2024-12-08 21:55:01,070 - INFO - assuming fcidump.O0_vqz.31ade416-8bd1-4671-953c-c62f281cd96d.gz is an FCIDUMP file.
+2024-12-08 21:55:01,083 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,083 - INFO - instance_data_object_uuid 31ade416-8bd1-4671-953c-c62f281cd96d is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,083 - INFO - supporting data file UUID: 2b1cc7fa-5247-4518-8fdb-3e467de4c483.
+2024-12-08 21:55:01,083 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vqz.2b1cc7fa-5247-4518-8fdb-3e467de4c483.chk.
+2024-12-08 21:55:01,083 - INFO - assuming O0_vqz.2b1cc7fa-5247-4518-8fdb-3e467de4c483.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,084 - INFO - task UUID: 85a3a8d6-f2c7-458c-bbc3-25fd76d9afc0...
+2024-12-08 21:55:01,085 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,085 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,085 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,085 - INFO - supporting data file UUID: 1661aaae-621a-430d-990a-bcbbbe270dfb.
+2024-12-08 21:55:01,085 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.gz.
+2024-12-08 21:55:01,085 - INFO - assuming fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.gz is an FCIDUMP file.
+2024-12-08 21:55:01,099 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,099 - INFO - instance_data_object_uuid 1661aaae-621a-430d-990a-bcbbbe270dfb is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,099 - INFO - supporting data file UUID: dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.
+2024-12-08 21:55:01,100 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vtz.dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.chk.
+2024-12-08 21:55:01,100 - INFO - assuming O0_vtz.dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,100 - INFO - parsing ../problem_instances/problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json
+2024-12-08 21:55:01,100 - INFO - problem_instance UUID: 0ca102a7-dad4-4d42-8c73-9acfa45378d7
+2024-12-08 21:55:01,100 - INFO - problem_instance short name: c2_h2_0
+2024-12-08 21:55:01,100 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-08 21:55:01,100 - INFO - task UUID: 2761e36e-f001-42af-8086-f507b5643ec8...
+2024-12-08 21:55:01,101 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,101 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,101 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,101 - INFO - supporting data file UUID: 5b507b3d-b6fc-4e13-9586-06113819d99f.
+2024-12-08 21:55:01,101 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz.
+2024-12-08 21:55:01,101 - INFO - assuming fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz is an FCIDUMP file.
+2024-12-08 21:55:01,115 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,116 - INFO - instance_data_object_uuid 5b507b3d-b6fc-4e13-9586-06113819d99f is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,116 - INFO - supporting data file UUID: 7d37092e-ec2a-4cc0-b18a-211e358f2a3d.
+2024-12-08 21:55:01,116 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk.
+2024-12-08 21:55:01,116 - INFO - assuming c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,116 - INFO - task UUID: b1352b0c-aa96-4f58-a0e2-356d3c43c8a1...
+2024-12-08 21:55:01,117 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,117 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,117 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,117 - INFO - supporting data file UUID: 57793481-c847-4746-8241-ea949add5f87.
+2024-12-08 21:55:01,117 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h2_cc-pVTZ.57793481-c847-4746-8241-ea949add5f87.gz.
+2024-12-08 21:55:01,117 - INFO - assuming fcidump.c2_h2_cc-pVTZ.57793481-c847-4746-8241-ea949add5f87.gz is an FCIDUMP file.
+2024-12-08 21:55:01,131 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,131 - INFO - instance_data_object_uuid 57793481-c847-4746-8241-ea949add5f87 is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,131 - INFO - supporting data file UUID: f6d434e3-5c53-44f3-80ac-da5e7851f45a.
+2024-12-08 21:55:01,131 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h2_cc-pVTZ.f6d434e3-5c53-44f3-80ac-da5e7851f45a.chk.
+2024-12-08 21:55:01,132 - INFO - assuming c2_h2_cc-pVTZ.f6d434e3-5c53-44f3-80ac-da5e7851f45a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,132 - INFO - parsing ../problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json
+2024-12-08 21:55:01,132 - INFO - problem_instance UUID: 3987b2dd-25bc-44e2-b516-dbc3f670a9c3
+2024-12-08 21:55:01,132 - INFO - problem_instance short name: c_o2_0
+2024-12-08 21:55:01,132 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-08 21:55:01,132 - INFO - task UUID: 615c9d78-2b84-4c7b-ab6b-ba05b188f50a...
+2024-12-08 21:55:01,133 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,133 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,133 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,133 - INFO - supporting data file UUID: b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.
+2024-12-08 21:55:01,133 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz.
+2024-12-08 21:55:01,133 - INFO - assuming fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz is an FCIDUMP file.
+2024-12-08 21:55:01,146 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,146 - INFO - instance_data_object_uuid b45cfaee-dd16-4f80-963d-ab0f9cc4dab5 is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,147 - INFO - supporting data file UUID: 6220544f-c707-41a9-ad9a-40ff8ecd9806.
+2024-12-08 21:55:01,147 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o2_cc-pVDZ.6220544f-c707-41a9-ad9a-40ff8ecd9806.chk.
+2024-12-08 21:55:01,147 - INFO - assuming c_o2_cc-pVDZ.6220544f-c707-41a9-ad9a-40ff8ecd9806.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,147 - INFO - task UUID: a091c1a1-bde2-4a83-bf58-5010f7a8e1d4...
+2024-12-08 21:55:01,148 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,148 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,148 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,148 - INFO - supporting data file UUID: 0ffd2489-0b50-49b6-9e6e-7607f14102a9.
+2024-12-08 21:55:01,148 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o2_cc-pVTZ.0ffd2489-0b50-49b6-9e6e-7607f14102a9.gz.
+2024-12-08 21:55:01,148 - INFO - assuming fcidump.c_o2_cc-pVTZ.0ffd2489-0b50-49b6-9e6e-7607f14102a9.gz is an FCIDUMP file.
+2024-12-08 21:55:01,161 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,161 - INFO - instance_data_object_uuid 0ffd2489-0b50-49b6-9e6e-7607f14102a9 is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,161 - INFO - supporting data file UUID: b7c6b59b-435b-47e0-8f7b-d2e3b5573437.
+2024-12-08 21:55:01,161 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o2_cc-pVTZ.b7c6b59b-435b-47e0-8f7b-d2e3b5573437.chk.
+2024-12-08 21:55:01,161 - INFO - assuming c_o2_cc-pVTZ.b7c6b59b-435b-47e0-8f7b-d2e3b5573437.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,161 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
+2024-12-08 21:55:01,162 - INFO - problem_instance UUID: 3d3b9e8a-7842-4ca1-bd82-eddb9804972d
+2024-12-08 21:55:01,162 - INFO - problem_instance short name: planted_solution_0001
+2024-12-08 21:55:01,162 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-08 21:55:01,162 - INFO - task UUID: be3812d3-5975-4736-8a23-96d64e50e66a...
+2024-12-08 21:55:01,163 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,163 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,163 - INFO - number of supporting files: 1
+2024-12-08 21:55:01,163 - INFO - supporting data file UUID: 3add17d8-cb86-4ae5-8474-96d272269d80.
+2024-12-08 21:55:01,163 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz.
+2024-12-08 21:55:01,163 - INFO - assuming fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz is an FCIDUMP file.
+2024-12-08 21:55:01,176 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,176 - INFO - instance_data_object_uuid 3add17d8-cb86-4ae5-8474-96d272269d80 is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,176 - INFO - parsing ../problem_instances/problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json
+2024-12-08 21:55:01,176 - INFO - problem_instance UUID: e3e78b41-577d-4536-a63f-7e968eeb6493
+2024-12-08 21:55:01,176 - INFO - problem_instance short name: f2_0
+2024-12-08 21:55:01,176 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-08 21:55:01,176 - INFO - task UUID: 94fc2317-29af-43a1-aaec-dade9850ca27...
+2024-12-08 21:55:01,177 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,177 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,177 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,177 - INFO - supporting data file UUID: ac269a87-2bc4-458e-8f4a-64f524c77044.
+2024-12-08 21:55:01,177 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz.
+2024-12-08 21:55:01,177 - INFO - assuming fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz is an FCIDUMP file.
+2024-12-08 21:55:01,190 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,191 - INFO - instance_data_object_uuid ac269a87-2bc4-458e-8f4a-64f524c77044 is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,191 - INFO - supporting data file UUID: 6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.
+2024-12-08 21:55:01,191 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk.
+2024-12-08 21:55:01,191 - INFO - assuming f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,191 - INFO - task UUID: fa8e83f2-cec5-4609-9b77-d713608a6b53...
+2024-12-08 21:55:01,192 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,192 - INFO - number of orbitals:  110
+2024-12-08 21:55:01,192 - INFO - too many orbitals!  we are only considering max_num_orbitals 95.
+2024-12-08 21:55:01,192 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-08 21:55:01,192 - INFO - moving on ...
+2024-12-08 21:55:01,192 - INFO - task UUID: 3fb371ad-c738-40ae-b9ae-80e5bce8f2ac...
+2024-12-08 21:55:01,193 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,193 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,193 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,193 - INFO - supporting data file UUID: 3c3967d4-17c1-4947-9465-b9223b01e694.
+2024-12-08 21:55:01,193 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVTZ.3c3967d4-17c1-4947-9465-b9223b01e694.gz.
+2024-12-08 21:55:01,193 - INFO - assuming fcidump.f2_cc-pVTZ.3c3967d4-17c1-4947-9465-b9223b01e694.gz is an FCIDUMP file.
+2024-12-08 21:55:01,207 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,207 - INFO - instance_data_object_uuid 3c3967d4-17c1-4947-9465-b9223b01e694 is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,207 - INFO - supporting data file UUID: 8627efa5-5412-4e91-9cd0-2a582c3c7c20.
+2024-12-08 21:55:01,207 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVTZ.8627efa5-5412-4e91-9cd0-2a582c3c7c20.chk.
+2024-12-08 21:55:01,207 - INFO - assuming f2_cc-pVTZ.8627efa5-5412-4e91-9cd0-2a582c3c7c20.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,207 - INFO - parsing ../problem_instances/problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json
+2024-12-08 21:55:01,207 - INFO - problem_instance UUID: 13c7144d-047e-4431-8d02-0b1d14c0526b
+2024-12-08 21:55:01,207 - INFO - problem_instance short name: si_h4_0
+2024-12-08 21:55:01,207 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-08 21:55:01,207 - INFO - task UUID: 2eaee11d-c1a0-4d2b-b29b-a38e658572f2...
+2024-12-08 21:55:01,208 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,209 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,209 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,209 - INFO - supporting data file UUID: c37edb04-5163-4d5c-a54e-df5887f0d82e.
+2024-12-08 21:55:01,209 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz.
+2024-12-08 21:55:01,209 - INFO - assuming fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz is an FCIDUMP file.
+2024-12-08 21:55:01,222 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,222 - INFO - instance_data_object_uuid c37edb04-5163-4d5c-a54e-df5887f0d82e is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,222 - INFO - supporting data file UUID: de9aba1e-5c4d-4372-8895-d1495c7af8fa.
+2024-12-08 21:55:01,222 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk.
+2024-12-08 21:55:01,222 - INFO - assuming si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,222 - INFO - task UUID: 6ca72d49-425b-43f3-96e7-4067bacd0596...
+2024-12-08 21:55:01,223 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,223 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,223 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,223 - INFO - supporting data file UUID: e709c0b6-d851-47d2-b72a-f4da8479a772.
+2024-12-08 21:55:01,224 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h4_cc-pVTZ.e709c0b6-d851-47d2-b72a-f4da8479a772.gz.
+2024-12-08 21:55:01,224 - INFO - assuming fcidump.si_h4_cc-pVTZ.e709c0b6-d851-47d2-b72a-f4da8479a772.gz is an FCIDUMP file.
+2024-12-08 21:55:01,237 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,237 - INFO - instance_data_object_uuid e709c0b6-d851-47d2-b72a-f4da8479a772 is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,238 - INFO - supporting data file UUID: 10435f0a-a736-4c87-957b-f7a1183b2eca.
+2024-12-08 21:55:01,238 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h4_cc-pVTZ.10435f0a-a736-4c87-957b-f7a1183b2eca.chk.
+2024-12-08 21:55:01,238 - INFO - assuming si_h4_cc-pVTZ.10435f0a-a736-4c87-957b-f7a1183b2eca.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,238 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
+2024-12-08 21:55:01,238 - INFO - problem_instance UUID: a37c86c0-1937-4f05-83ab-08a5fd104b7e
+2024-12-08 21:55:01,238 - INFO - problem_instance short name: planted_solution_0003
+2024-12-08 21:55:01,238 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-08 21:55:01,238 - INFO - task UUID: 472bbfb1-c081-4df6-b966-32ce1194ab8c...
+2024-12-08 21:55:01,239 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,239 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,239 - INFO - number of supporting files: 1
+2024-12-08 21:55:01,239 - INFO - supporting data file UUID: efddd28a-383d-4929-9335-22e54ba2ffbe.
+2024-12-08 21:55:01,239 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz.
+2024-12-08 21:55:01,239 - INFO - assuming fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz is an FCIDUMP file.
+2024-12-08 21:55:01,252 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,252 - INFO - instance_data_object_uuid efddd28a-383d-4929-9335-22e54ba2ffbe is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,252 - INFO - parsing ../problem_instances/problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json
+2024-12-08 21:55:01,252 - INFO - problem_instance UUID: f90280cc-c860-4ff1-a9ec-4841cec989f7
+2024-12-08 21:55:01,252 - INFO - problem_instance short name: c_s_0
+2024-12-08 21:55:01,252 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-08 21:55:01,252 - INFO - task UUID: 886855d3-f1a7-4004-a736-417360e81d0a...
+2024-12-08 21:55:01,253 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,254 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,254 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,254 - INFO - supporting data file UUID: 1c5f7390-3d26-4730-addd-b0fbd7591169.
+2024-12-08 21:55:01,254 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz.
+2024-12-08 21:55:01,254 - INFO - assuming fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz is an FCIDUMP file.
+2024-12-08 21:55:01,267 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,267 - INFO - instance_data_object_uuid 1c5f7390-3d26-4730-addd-b0fbd7591169 is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,267 - INFO - supporting data file UUID: 402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.
+2024-12-08 21:55:01,267 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk.
+2024-12-08 21:55:01,267 - INFO - assuming c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,267 - INFO - task UUID: 57830810-1133-4c19-9a19-30183dd86a9f...
+2024-12-08 21:55:01,268 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,268 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,268 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,268 - INFO - supporting data file UUID: f895f408-4aa7-47e2-a903-c26b963b399e.
+2024-12-08 21:55:01,268 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVTZ.f895f408-4aa7-47e2-a903-c26b963b399e.gz.
+2024-12-08 21:55:01,269 - INFO - assuming fcidump.c_s_cc-pVTZ.f895f408-4aa7-47e2-a903-c26b963b399e.gz is an FCIDUMP file.
+2024-12-08 21:55:01,282 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,282 - INFO - instance_data_object_uuid f895f408-4aa7-47e2-a903-c26b963b399e is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,283 - INFO - supporting data file UUID: 3e7f8c2d-ae2e-446c-99ff-3366d03c24d5.
+2024-12-08 21:55:01,283 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_s_cc-pVTZ.3e7f8c2d-ae2e-446c-99ff-3366d03c24d5.chk.
+2024-12-08 21:55:01,283 - INFO - assuming c_s_cc-pVTZ.3e7f8c2d-ae2e-446c-99ff-3366d03c24d5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,283 - INFO - parsing ../problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json
+2024-12-08 21:55:01,283 - INFO - problem_instance UUID: 19cada59-64cc-466c-8809-782a4f574dcc
+2024-12-08 21:55:01,283 - INFO - problem_instance short name: be_0
+2024-12-08 21:55:01,283 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-08 21:55:01,283 - INFO - task UUID: 3fb92ecd-bcbc-43dd-9f29-aa56ea646b75...
+2024-12-08 21:55:01,284 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,284 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,284 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,285 - INFO - supporting data file UUID: cc2b3628-dc13-4a95-8765-37211a995068.
+2024-12-08 21:55:01,285 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz.
+2024-12-08 21:55:01,285 - INFO - assuming fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz is an FCIDUMP file.
+2024-12-08 21:55:01,299 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,299 - INFO - instance_data_object_uuid cc2b3628-dc13-4a95-8765-37211a995068 is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,299 - INFO - supporting data file UUID: 79b642b0-4c36-4be3-813f-815ff5d4b99b.
+2024-12-08 21:55:01,299 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk.
+2024-12-08 21:55:01,299 - INFO - assuming be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,299 - INFO - task UUID: afdc2f74-eb52-41ae-b72a-30e5a4c07013...
+2024-12-08 21:55:01,300 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,300 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,300 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,300 - INFO - supporting data file UUID: f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.
+2024-12-08 21:55:01,301 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVQZ.f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.gz.
+2024-12-08 21:55:01,301 - INFO - assuming fcidump.be_cc-pVQZ.f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.gz is an FCIDUMP file.
+2024-12-08 21:55:01,315 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,316 - INFO - instance_data_object_uuid f9afcdc1-ce5c-40dd-ae18-0afc933da5bb is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,316 - INFO - supporting data file UUID: 26c5cd51-33c9-4c10-969e-07daa488861d.
+2024-12-08 21:55:01,316 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVQZ.26c5cd51-33c9-4c10-969e-07daa488861d.chk.
+2024-12-08 21:55:01,316 - INFO - assuming be_cc-pVQZ.26c5cd51-33c9-4c10-969e-07daa488861d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,316 - INFO - task UUID: 543e2ed4-a12d-495b-a246-1e4d905ad4a3...
+2024-12-08 21:55:01,317 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,317 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,317 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,317 - INFO - supporting data file UUID: fdc83bd0-c9bd-47da-abee-99b743b36494.
+2024-12-08 21:55:01,317 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz.
+2024-12-08 21:55:01,317 - INFO - assuming fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz is an FCIDUMP file.
+2024-12-08 21:55:01,331 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,331 - INFO - instance_data_object_uuid fdc83bd0-c9bd-47da-abee-99b743b36494 is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,331 - INFO - supporting data file UUID: fedfefb8-56ab-4bf5-8607-fe3950fd5962.
+2024-12-08 21:55:01,331 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk.
+2024-12-08 21:55:01,331 - INFO - assuming be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,331 - INFO - parsing ../problem_instances/problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json
+2024-12-08 21:55:01,331 - INFO - problem_instance UUID: e48e7467-1fcd-478b-a599-f4ce881c57b9
+2024-12-08 21:55:01,331 - INFO - problem_instance short name: li_f_0
+2024-12-08 21:55:01,331 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-08 21:55:01,331 - INFO - task UUID: 80043b93-039c-4d5a-abcb-84b8f25f7abb...
+2024-12-08 21:55:01,332 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,333 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,333 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,333 - INFO - supporting data file UUID: 19cf5a4d-e90f-4ab1-a062-b20089724a63.
+2024-12-08 21:55:01,333 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz.
+2024-12-08 21:55:01,333 - INFO - assuming fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz is an FCIDUMP file.
+2024-12-08 21:55:01,346 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,347 - INFO - instance_data_object_uuid 19cf5a4d-e90f-4ab1-a062-b20089724a63 is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,347 - INFO - supporting data file UUID: e04452b6-2617-4dd7-a493-1d3e5e02639a.
+2024-12-08 21:55:01,347 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk.
+2024-12-08 21:55:01,347 - INFO - assuming li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,347 - INFO - task UUID: 0485949f-722c-49ee-a748-eec54801f021...
+2024-12-08 21:55:01,348 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,348 - INFO - number of orbitals:  110
+2024-12-08 21:55:01,348 - INFO - too many orbitals!  we are only considering max_num_orbitals 95.
+2024-12-08 21:55:01,348 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-08 21:55:01,348 - INFO - moving on ...
+2024-12-08 21:55:01,348 - INFO - task UUID: b80345ff-5df9-4fb3-86ab-0a25188b296d...
+2024-12-08 21:55:01,349 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,349 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,349 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,350 - INFO - supporting data file UUID: c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.
+2024-12-08 21:55:01,350 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVTZ.c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.gz.
+2024-12-08 21:55:01,350 - INFO - assuming fcidump.li_f_cc-pVTZ.c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.gz is an FCIDUMP file.
+2024-12-08 21:55:01,362 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,362 - INFO - instance_data_object_uuid c0df5db1-1bc0-40f5-9cff-6aa2867aba7c is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,362 - INFO - supporting data file UUID: b2aa1a42-9ae2-4fb8-b947-725b7cfe1124.
+2024-12-08 21:55:01,362 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVTZ.b2aa1a42-9ae2-4fb8-b947-725b7cfe1124.chk.
+2024-12-08 21:55:01,362 - INFO - assuming li_f_cc-pVTZ.b2aa1a42-9ae2-4fb8-b947-725b7cfe1124.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,362 - INFO - parsing ../problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json
+2024-12-08 21:55:01,363 - INFO - problem_instance UUID: 379781b8-5732-492e-9fca-6fad3fc3692a
+2024-12-08 21:55:01,363 - INFO - problem_instance short name: c_h3_cl_0
+2024-12-08 21:55:01,363 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-08 21:55:01,363 - INFO - task UUID: 0667179a-19eb-44b9-a544-dae8793fdc3f...
+2024-12-08 21:55:01,364 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,364 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,364 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,364 - INFO - supporting data file UUID: 80298b55-8915-462f-8f20-e4332c94ed41.
+2024-12-08 21:55:01,364 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h3_cl_cc-pVDZ.80298b55-8915-462f-8f20-e4332c94ed41.gz.
+2024-12-08 21:55:01,364 - INFO - assuming fcidump.c_h3_cl_cc-pVDZ.80298b55-8915-462f-8f20-e4332c94ed41.gz is an FCIDUMP file.
+2024-12-08 21:55:01,376 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,377 - INFO - instance_data_object_uuid 80298b55-8915-462f-8f20-e4332c94ed41 is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,377 - INFO - supporting data file UUID: a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.
+2024-12-08 21:55:01,377 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h3_cl_cc-pVDZ.a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.chk.
+2024-12-08 21:55:01,377 - INFO - assuming c_h3_cl_cc-pVDZ.a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,377 - INFO - task UUID: ae315bef-f3c6-4c84-93c5-0d8ab510ece3...
+2024-12-08 21:55:01,378 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,378 - INFO - number of orbitals:  106
+2024-12-08 21:55:01,378 - INFO - too many orbitals!  we are only considering max_num_orbitals 95.
+2024-12-08 21:55:01,378 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-08 21:55:01,378 - INFO - moving on ...
+2024-12-08 21:55:01,378 - INFO - parsing ../problem_instances/problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json
+2024-12-08 21:55:01,378 - INFO - problem_instance UUID: 67f72316-2262-44fb-8c0a-e159e1cd0cf0
+2024-12-08 21:55:01,378 - INFO - problem_instance short name: Sc_0
+2024-12-08 21:55:01,378 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-08 21:55:01,378 - INFO - task UUID: fb87d637-aaab-4e8f-8898-4ecca8bd0fe0...
+2024-12-08 21:55:01,379 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,379 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,380 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,380 - INFO - supporting data file UUID: 9da0b1fb-c6a5-4da5-b390-3920e3c26154.
+2024-12-08 21:55:01,380 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc0_vdz.9da0b1fb-c6a5-4da5-b390-3920e3c26154.gz.
+2024-12-08 21:55:01,380 - INFO - assuming fcidump.Sc0_vdz.9da0b1fb-c6a5-4da5-b390-3920e3c26154.gz is an FCIDUMP file.
+2024-12-08 21:55:01,394 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,394 - INFO - instance_data_object_uuid 9da0b1fb-c6a5-4da5-b390-3920e3c26154 is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,394 - INFO - supporting data file UUID: 11066a5f-4cab-41ed-9bcf-bc34a77d52c6.
+2024-12-08 21:55:01,394 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Sc0_vdz.11066a5f-4cab-41ed-9bcf-bc34a77d52c6.chk.
+2024-12-08 21:55:01,395 - INFO - assuming Sc0_vdz.11066a5f-4cab-41ed-9bcf-bc34a77d52c6.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,395 - INFO - task UUID: 96c6a0d7-8a1e-4189-a934-833b80ade346...
+2024-12-08 21:55:01,396 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,396 - INFO - number of orbitals:  135
+2024-12-08 21:55:01,396 - INFO - too many orbitals!  we are only considering max_num_orbitals 95.
+2024-12-08 21:55:01,396 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-08 21:55:01,396 - INFO - moving on ...
+2024-12-08 21:55:01,396 - INFO - task UUID: dc1da839-0ccc-434c-bf9c-a3874ffc3b1c...
+2024-12-08 21:55:01,397 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,397 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,397 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,397 - INFO - supporting data file UUID: 83008296-5ec9-4af7-a03b-372025fad080.
+2024-12-08 21:55:01,397 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc0_vtz.83008296-5ec9-4af7-a03b-372025fad080.gz.
+2024-12-08 21:55:01,397 - INFO - assuming fcidump.Sc0_vtz.83008296-5ec9-4af7-a03b-372025fad080.gz is an FCIDUMP file.
+2024-12-08 21:55:01,410 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,411 - INFO - instance_data_object_uuid 83008296-5ec9-4af7-a03b-372025fad080 is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,411 - INFO - supporting data file UUID: 0a3909ae-25ab-4fd7-8625-12a477404329.
+2024-12-08 21:55:01,411 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Sc0_vtz.0a3909ae-25ab-4fd7-8625-12a477404329.chk.
+2024-12-08 21:55:01,411 - INFO - assuming Sc0_vtz.0a3909ae-25ab-4fd7-8625-12a477404329.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,411 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
+2024-12-08 21:55:01,411 - INFO - problem_instance UUID: 7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13
+2024-12-08 21:55:01,411 - INFO - problem_instance short name: planted_solution_0005
+2024-12-08 21:55:01,411 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-08 21:55:01,411 - INFO - task UUID: a41a284c-7baa-438e-9323-532091c7a78f...
+2024-12-08 21:55:01,413 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,413 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,413 - INFO - number of supporting files: 1
+2024-12-08 21:55:01,413 - INFO - supporting data file UUID: 0ddeaaab-a6ef-436b-8189-290afa6408ea.
+2024-12-08 21:55:01,413 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz.
+2024-12-08 21:55:01,413 - INFO - assuming fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz is an FCIDUMP file.
+2024-12-08 21:55:01,427 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,427 - INFO - instance_data_object_uuid 0ddeaaab-a6ef-436b-8189-290afa6408ea is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,427 - INFO - parsing ../problem_instances/problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json
+2024-12-08 21:55:01,428 - INFO - problem_instance UUID: 05abb33d-ecea-406f-8832-31a814b26dfd
+2024-12-08 21:55:01,428 - INFO - problem_instance short name: Fe_0
+2024-12-08 21:55:01,428 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-08 21:55:01,428 - INFO - task UUID: 5b8f4746-a08b-4ec5-92e2-ce55cc2fdb75...
+2024-12-08 21:55:01,429 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,429 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,429 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,429 - INFO - supporting data file UUID: 133ec573-3d06-4582-b2f5-8afe8be8dbe3.
+2024-12-08 21:55:01,429 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe0_vdz.133ec573-3d06-4582-b2f5-8afe8be8dbe3.gz.
+2024-12-08 21:55:01,429 - INFO - assuming fcidump.Fe0_vdz.133ec573-3d06-4582-b2f5-8afe8be8dbe3.gz is an FCIDUMP file.
+2024-12-08 21:55:01,443 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,443 - INFO - instance_data_object_uuid 133ec573-3d06-4582-b2f5-8afe8be8dbe3 is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,443 - INFO - supporting data file UUID: 6644ed13-743e-4f98-8ab9-6c2abf88d032.
+2024-12-08 21:55:01,443 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Fe0_vdz.6644ed13-743e-4f98-8ab9-6c2abf88d032.chk.
+2024-12-08 21:55:01,444 - INFO - assuming Fe0_vdz.6644ed13-743e-4f98-8ab9-6c2abf88d032.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,444 - INFO - task UUID: c63f5f9b-ee73-4887-949b-dd1e74c31874...
+2024-12-08 21:55:01,445 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,445 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,445 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,445 - INFO - supporting data file UUID: cb274492-6acb-4426-a4f6-8cb4a8cef3c5.
+2024-12-08 21:55:01,445 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe0_vtz.cb274492-6acb-4426-a4f6-8cb4a8cef3c5.gz.
+2024-12-08 21:55:01,445 - INFO - assuming fcidump.Fe0_vtz.cb274492-6acb-4426-a4f6-8cb4a8cef3c5.gz is an FCIDUMP file.
+2024-12-08 21:55:01,459 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,459 - INFO - instance_data_object_uuid cb274492-6acb-4426-a4f6-8cb4a8cef3c5 is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,459 - INFO - supporting data file UUID: 9d520d39-2e21-4294-8d58-af6d068b38de.
+2024-12-08 21:55:01,459 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Fe0_vtz.9d520d39-2e21-4294-8d58-af6d068b38de.chk.
+2024-12-08 21:55:01,459 - INFO - assuming Fe0_vtz.9d520d39-2e21-4294-8d58-af6d068b38de.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,459 - INFO - parsing ../problem_instances/problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json
+2024-12-08 21:55:01,459 - INFO - problem_instance UUID: c1e4c7dd-2dc4-4dd0-889d-fb34f602965a
+2024-12-08 21:55:01,459 - INFO - problem_instance short name: Ti_0
+2024-12-08 21:55:01,459 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-08 21:55:01,459 - INFO - task UUID: ab61c91a-68ea-401f-a3ad-392e83ee802e...
+2024-12-08 21:55:01,460 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,461 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,461 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,461 - INFO - supporting data file UUID: cdae3a0c-d613-4375-ab65-7088244b54ef.
+2024-12-08 21:55:01,461 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti0_vdz.cdae3a0c-d613-4375-ab65-7088244b54ef.gz.
+2024-12-08 21:55:01,461 - INFO - assuming fcidump.Ti0_vdz.cdae3a0c-d613-4375-ab65-7088244b54ef.gz is an FCIDUMP file.
+2024-12-08 21:55:01,474 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,475 - INFO - instance_data_object_uuid cdae3a0c-d613-4375-ab65-7088244b54ef is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,475 - INFO - supporting data file UUID: 83c3df6f-5621-477f-8fad-7bddcb60c363.
+2024-12-08 21:55:01,475 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Ti0_vdz.83c3df6f-5621-477f-8fad-7bddcb60c363.chk.
+2024-12-08 21:55:01,475 - INFO - assuming Ti0_vdz.83c3df6f-5621-477f-8fad-7bddcb60c363.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,475 - INFO - task UUID: 0c023ffe-8453-4f5f-b29e-7863589fb191...
+2024-12-08 21:55:01,476 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,476 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,476 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,476 - INFO - supporting data file UUID: 7766bf7c-05db-4294-b125-6f0110aa9407.
+2024-12-08 21:55:01,476 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti0_vtz.7766bf7c-05db-4294-b125-6f0110aa9407.gz.
+2024-12-08 21:55:01,476 - INFO - assuming fcidump.Ti0_vtz.7766bf7c-05db-4294-b125-6f0110aa9407.gz is an FCIDUMP file.
+2024-12-08 21:55:01,490 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,491 - INFO - instance_data_object_uuid 7766bf7c-05db-4294-b125-6f0110aa9407 is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,491 - INFO - supporting data file UUID: 0eb3da83-59f1-46f9-9704-11784014a6c2.
+2024-12-08 21:55:01,491 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Ti0_vtz.0eb3da83-59f1-46f9-9704-11784014a6c2.chk.
+2024-12-08 21:55:01,491 - INFO - assuming Ti0_vtz.0eb3da83-59f1-46f9-9704-11784014a6c2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,491 - INFO - parsing ../problem_instances/problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json
+2024-12-08 21:55:01,491 - INFO - problem_instance UUID: 55d0ed82-0560-4448-8459-c2ba00654d9d
+2024-12-08 21:55:01,491 - INFO - problem_instance short name: FeO_0
+2024-12-08 21:55:01,491 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-08 21:55:01,491 - INFO - task UUID: b8344eb5-f574-4198-b917-8312240ba288...
+2024-12-08 21:55:01,492 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,492 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,492 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,493 - INFO - supporting data file UUID: 3f1777dc-c493-4aa7-b3d1-6271d9bed459.
+2024-12-08 21:55:01,493 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.FeO_vdz.3f1777dc-c493-4aa7-b3d1-6271d9bed459.gz.
+2024-12-08 21:55:01,493 - INFO - assuming fcidump.FeO_vdz.3f1777dc-c493-4aa7-b3d1-6271d9bed459.gz is an FCIDUMP file.
+2024-12-08 21:55:01,506 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,507 - INFO - instance_data_object_uuid 3f1777dc-c493-4aa7-b3d1-6271d9bed459 is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,507 - INFO - supporting data file UUID: 8bb3298d-0a60-4249-bfc5-94f399fbd522.
+2024-12-08 21:55:01,507 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/FeO_vdz.8bb3298d-0a60-4249-bfc5-94f399fbd522.chk.
+2024-12-08 21:55:01,507 - INFO - assuming FeO_vdz.8bb3298d-0a60-4249-bfc5-94f399fbd522.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,507 - INFO - parsing ../problem_instances/problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json
+2024-12-08 21:55:01,507 - INFO - problem_instance UUID: 5524b5e5-adba-4322-9808-69e75e4335b2
+2024-12-08 21:55:01,507 - INFO - problem_instance short name: h3_c_o_h_0
+2024-12-08 21:55:01,507 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-08 21:55:01,507 - INFO - task UUID: fc3586af-0290-4a4a-81e1-422a1d331a09...
+2024-12-08 21:55:01,508 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,509 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,509 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,509 - INFO - supporting data file UUID: 26a32758-4c43-4add-a12e-7273b2ddfd0e.
+2024-12-08 21:55:01,509 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h3_c_o_h_cc-pVDZ.26a32758-4c43-4add-a12e-7273b2ddfd0e.gz.
+2024-12-08 21:55:01,509 - INFO - assuming fcidump.h3_c_o_h_cc-pVDZ.26a32758-4c43-4add-a12e-7273b2ddfd0e.gz is an FCIDUMP file.
+2024-12-08 21:55:01,522 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,523 - INFO - instance_data_object_uuid 26a32758-4c43-4add-a12e-7273b2ddfd0e is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,523 - INFO - supporting data file UUID: fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.
+2024-12-08 21:55:01,523 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h3_c_o_h_cc-pVDZ.fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.chk.
+2024-12-08 21:55:01,523 - INFO - assuming h3_c_o_h_cc-pVDZ.fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,523 - INFO - task UUID: 7ecc9a42-2b18-4179-81ec-583598fa579b...
+2024-12-08 21:55:01,524 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,524 - INFO - number of orbitals:  116
+2024-12-08 21:55:01,524 - INFO - too many orbitals!  we are only considering max_num_orbitals 95.
+2024-12-08 21:55:01,524 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-08 21:55:01,524 - INFO - moving on ...
+2024-12-08 21:55:01,524 - INFO - parsing ../problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json
+2024-12-08 21:55:01,524 - INFO - problem_instance UUID: a0a07bfe-aac2-4d61-9425-009953899b3b
+2024-12-08 21:55:01,524 - INFO - problem_instance short name: si_h2_singlet_0
+2024-12-08 21:55:01,524 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-08 21:55:01,524 - INFO - task UUID: 240f7830-f4e1-4301-b0af-ab8936851796...
+2024-12-08 21:55:01,525 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,526 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,526 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,526 - INFO - supporting data file UUID: 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.
+2024-12-08 21:55:01,526 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz.
+2024-12-08 21:55:01,526 - INFO - assuming fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz is an FCIDUMP file.
+2024-12-08 21:55:01,539 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,539 - INFO - instance_data_object_uuid 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,539 - INFO - supporting data file UUID: d08c3329-01e1-46ce-b57b-25dfe315271e.
+2024-12-08 21:55:01,539 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk.
+2024-12-08 21:55:01,539 - INFO - assuming si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,539 - INFO - task UUID: 50de76ad-110a-4c09-836a-64cc60c87f9a...
+2024-12-08 21:55:01,540 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,541 - INFO - number of orbitals:  119
+2024-12-08 21:55:01,541 - INFO - too many orbitals!  we are only considering max_num_orbitals 95.
+2024-12-08 21:55:01,541 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-08 21:55:01,541 - INFO - moving on ...
+2024-12-08 21:55:01,541 - INFO - task UUID: 5e1dcd34-1373-4f34-b9df-d738a8cf4db6...
+2024-12-08 21:55:01,542 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,542 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,542 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,542 - INFO - supporting data file UUID: 0534fd24-c760-462e-b288-c3ea9fe721c8.
+2024-12-08 21:55:01,542 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVTZ.0534fd24-c760-462e-b288-c3ea9fe721c8.gz.
+2024-12-08 21:55:01,542 - INFO - assuming fcidump.si_h2_singlet_cc-pVTZ.0534fd24-c760-462e-b288-c3ea9fe721c8.gz is an FCIDUMP file.
+2024-12-08 21:55:01,556 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,557 - INFO - instance_data_object_uuid 0534fd24-c760-462e-b288-c3ea9fe721c8 is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,557 - INFO - supporting data file UUID: fd38acc2-879f-4343-9948-f08f6e83f44c.
+2024-12-08 21:55:01,557 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVTZ.fd38acc2-879f-4343-9948-f08f6e83f44c.chk.
+2024-12-08 21:55:01,557 - INFO - assuming si_h2_singlet_cc-pVTZ.fd38acc2-879f-4343-9948-f08f6e83f44c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,557 - INFO - parsing ../problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json
+2024-12-08 21:55:01,557 - INFO - problem_instance UUID: 674b572a-3d6d-4418-8cc2-4755d90367ee
+2024-12-08 21:55:01,557 - INFO - problem_instance short name: h3_c_s_h_0
+2024-12-08 21:55:01,557 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-08 21:55:01,557 - INFO - task UUID: ff159145-fd97-486b-bf16-fc766b362ea3...
+2024-12-08 21:55:01,558 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,558 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,559 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,559 - INFO - supporting data file UUID: 65a71ea2-097e-472c-b96a-13ddf6a0962c.
+2024-12-08 21:55:01,559 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h3_c_s_h_cc-pVDZ.65a71ea2-097e-472c-b96a-13ddf6a0962c.gz.
+2024-12-08 21:55:01,559 - INFO - assuming fcidump.h3_c_s_h_cc-pVDZ.65a71ea2-097e-472c-b96a-13ddf6a0962c.gz is an FCIDUMP file.
+2024-12-08 21:55:01,572 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,572 - INFO - instance_data_object_uuid 65a71ea2-097e-472c-b96a-13ddf6a0962c is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,572 - INFO - supporting data file UUID: 2286fa4e-2324-4f1f-990e-6b397286e4d2.
+2024-12-08 21:55:01,572 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h3_c_s_h_cc-pVDZ.2286fa4e-2324-4f1f-990e-6b397286e4d2.chk.
+2024-12-08 21:55:01,573 - INFO - assuming h3_c_s_h_cc-pVDZ.2286fa4e-2324-4f1f-990e-6b397286e4d2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,573 - INFO - parsing ../problem_instances/problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
+2024-12-08 21:55:01,573 - INFO - problem_instance UUID: 7213642b-5f16-48be-d5e5-2bc42ebb8526
+2024-12-08 21:55:01,573 - INFO - problem_instance short name: ru_mono
+2024-12-08 21:55:01,573 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-08 21:55:01,573 - INFO - task UUID: 5509795a-90ce-45d6-b03d-db956a5da5b2...
+2024-12-08 21:55:01,573 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:01,573 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:01,573 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:01,574 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,575 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,575 - INFO - number of supporting files: 1
+2024-12-08 21:55:01,575 - INFO - supporting data file UUID: cb60079d-5a30-4e3a-89d5-dbe95822df5e.
+2024-12-08 21:55:01,575 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz.
+2024-12-08 21:55:01,575 - INFO - assuming fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz is an FCIDUMP file.
+2024-12-08 21:55:01,589 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,589 - INFO - instance_data_object_uuid cb60079d-5a30-4e3a-89d5-dbe95822df5e is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,589 - INFO - task UUID: bc3520b5-bf25-4a43-892c-8d7e9a690fe2...
+2024-12-08 21:55:01,589 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:01,589 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:01,589 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:01,590 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,591 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,591 - INFO - number of supporting files: 1
+2024-12-08 21:55:01,591 - INFO - supporting data file UUID: 4811297e-a8df-4150-9d4d-376fd0c6e9cd.
+2024-12-08 21:55:01,591 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz.
+2024-12-08 21:55:01,591 - INFO - assuming fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz is an FCIDUMP file.
+2024-12-08 21:55:01,604 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,605 - INFO - instance_data_object_uuid 4811297e-a8df-4150-9d4d-376fd0c6e9cd is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,605 - INFO - task UUID: d937e005-3688-4138-9465-426798087395...
+2024-12-08 21:55:01,605 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:01,605 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:01,605 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:01,606 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,607 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,607 - INFO - number of supporting files: 1
+2024-12-08 21:55:01,607 - INFO - supporting data file UUID: 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.
+2024-12-08 21:55:01,607 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz.
+2024-12-08 21:55:01,607 - INFO - assuming fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz is an FCIDUMP file.
+2024-12-08 21:55:01,621 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,621 - INFO - instance_data_object_uuid 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,621 - INFO - task UUID: ace55695-1ca9-4153-8fd4-55ed6658cf8c...
+2024-12-08 21:55:01,621 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:01,622 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:01,622 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:01,623 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,623 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,623 - INFO - number of supporting files: 1
+2024-12-08 21:55:01,623 - INFO - supporting data file UUID: a2417602-4e97-4395-b3f0-1e29262c8053.
+2024-12-08 21:55:01,623 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz.
+2024-12-08 21:55:01,624 - INFO - assuming fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz is an FCIDUMP file.
+2024-12-08 21:55:01,637 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,638 - INFO - instance_data_object_uuid a2417602-4e97-4395-b3f0-1e29262c8053 is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,638 - INFO - task UUID: dab492c3-27fe-4ac3-8c98-de2563caf66c...
+2024-12-08 21:55:01,638 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:01,638 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:01,638 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:01,639 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,640 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,640 - INFO - number of supporting files: 1
+2024-12-08 21:55:01,640 - INFO - supporting data file UUID: 51f7d629-9a0e-4688-8562-59a5f0c0a404.
+2024-12-08 21:55:01,640 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz.
+2024-12-08 21:55:01,640 - INFO - assuming fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz is an FCIDUMP file.
+2024-12-08 21:55:01,654 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,654 - INFO - instance_data_object_uuid 51f7d629-9a0e-4688-8562-59a5f0c0a404 is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,654 - INFO - task UUID: a475af8e-cb0b-4533-906d-a6b8eda313e7...
+2024-12-08 21:55:01,655 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:01,655 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:01,655 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:01,656 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,657 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,657 - INFO - number of supporting files: 1
+2024-12-08 21:55:01,657 - INFO - supporting data file UUID: 7be1766a-b3f7-4779-9a69-f4358645831b.
+2024-12-08 21:55:01,657 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz.
+2024-12-08 21:55:01,657 - INFO - assuming fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz is an FCIDUMP file.
+2024-12-08 21:55:01,671 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,672 - INFO - instance_data_object_uuid 7be1766a-b3f7-4779-9a69-f4358645831b is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,672 - INFO - parsing ../problem_instances/problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json
+2024-12-08 21:55:01,672 - INFO - problem_instance UUID: cc7044d7-28e0-4fe2-bd6b-c9c758da4776
+2024-12-08 21:55:01,672 - INFO - problem_instance short name: h2_o2_0
+2024-12-08 21:55:01,672 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-08 21:55:01,672 - INFO - task UUID: 85743547-31ba-48ff-b854-220e4b9b620f...
+2024-12-08 21:55:01,673 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,673 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,673 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,673 - INFO - supporting data file UUID: 459b2739-8810-4cd9-82c4-4285c36a0193.
+2024-12-08 21:55:01,673 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz.
+2024-12-08 21:55:01,673 - INFO - assuming fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz is an FCIDUMP file.
+2024-12-08 21:55:01,687 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,688 - INFO - instance_data_object_uuid 459b2739-8810-4cd9-82c4-4285c36a0193 is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,688 - INFO - supporting data file UUID: ba9db214-256b-4302-9fc3-53c07a2a38f7.
+2024-12-08 21:55:01,688 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk.
+2024-12-08 21:55:01,688 - INFO - assuming h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,688 - INFO - task UUID: ae328238-7f54-43e2-bf9a-01c60563e578...
+2024-12-08 21:55:01,689 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,689 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,689 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,689 - INFO - supporting data file UUID: 1a0cce83-5b61-4c4e-a5d4-8825a9b89f65.
+2024-12-08 21:55:01,689 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o2_cc-pVTZ.1a0cce83-5b61-4c4e-a5d4-8825a9b89f65.gz.
+2024-12-08 21:55:01,689 - INFO - assuming fcidump.h2_o2_cc-pVTZ.1a0cce83-5b61-4c4e-a5d4-8825a9b89f65.gz is an FCIDUMP file.
+2024-12-08 21:55:01,703 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,703 - INFO - instance_data_object_uuid 1a0cce83-5b61-4c4e-a5d4-8825a9b89f65 is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,703 - INFO - supporting data file UUID: a269bb23-789a-4e5d-95fb-79e799b7b57d.
+2024-12-08 21:55:01,703 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o2_cc-pVTZ.a269bb23-789a-4e5d-95fb-79e799b7b57d.chk.
+2024-12-08 21:55:01,703 - INFO - assuming h2_o2_cc-pVTZ.a269bb23-789a-4e5d-95fb-79e799b7b57d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,703 - INFO - parsing ../problem_instances/problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json
+2024-12-08 21:55:01,703 - INFO - problem_instance UUID: 3301a356-21a9-472b-8021-f02f4d2c9eec
+2024-12-08 21:55:01,704 - INFO - problem_instance short name: li2_0
+2024-12-08 21:55:01,704 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-08 21:55:01,704 - INFO - task UUID: e7d3b8bd-ff6c-44f6-8a9e-b9b75396cee0...
+2024-12-08 21:55:01,705 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,705 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,705 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,705 - INFO - supporting data file UUID: 243670ee-2d2e-4d90-abc1-16938a04a80b.
+2024-12-08 21:55:01,705 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz.
+2024-12-08 21:55:01,705 - INFO - assuming fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz is an FCIDUMP file.
+2024-12-08 21:55:01,718 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,719 - INFO - instance_data_object_uuid 243670ee-2d2e-4d90-abc1-16938a04a80b is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,719 - INFO - supporting data file UUID: 948cb44e-e229-4be7-ba48-8ee73e042a6a.
+2024-12-08 21:55:01,719 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk.
+2024-12-08 21:55:01,719 - INFO - assuming li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,719 - INFO - task UUID: aaa24a30-ade6-44a6-b6aa-51bf54c31eef...
+2024-12-08 21:55:01,720 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,720 - INFO - number of orbitals:  110
+2024-12-08 21:55:01,720 - INFO - too many orbitals!  we are only considering max_num_orbitals 95.
+2024-12-08 21:55:01,720 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-08 21:55:01,720 - INFO - moving on ...
+2024-12-08 21:55:01,720 - INFO - task UUID: 410cd417-988a-4f7f-99ad-93dda7eacdcb...
+2024-12-08 21:55:01,721 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,721 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,721 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,721 - INFO - supporting data file UUID: 26d2547c-96a4-400d-9528-9987ae6699b2.
+2024-12-08 21:55:01,722 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVTZ.26d2547c-96a4-400d-9528-9987ae6699b2.gz.
+2024-12-08 21:55:01,722 - INFO - assuming fcidump.li2_cc-pVTZ.26d2547c-96a4-400d-9528-9987ae6699b2.gz is an FCIDUMP file.
+2024-12-08 21:55:01,735 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,736 - INFO - instance_data_object_uuid 26d2547c-96a4-400d-9528-9987ae6699b2 is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,736 - INFO - supporting data file UUID: e51ca409-0d43-4958-b89d-b0a3906c91d5.
+2024-12-08 21:55:01,736 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVTZ.e51ca409-0d43-4958-b89d-b0a3906c91d5.chk.
+2024-12-08 21:55:01,736 - INFO - assuming li2_cc-pVTZ.e51ca409-0d43-4958-b89d-b0a3906c91d5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,736 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
+2024-12-08 21:55:01,736 - INFO - problem_instance UUID: e0adafc5-789e-43e6-8f9e-e718da28de3a
+2024-12-08 21:55:01,736 - INFO - problem_instance short name: planted_solution_0004
+2024-12-08 21:55:01,736 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-08 21:55:01,736 - INFO - task UUID: c9809448-2f3d-40d4-858d-6288a4703af4...
+2024-12-08 21:55:01,737 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,737 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,738 - INFO - number of supporting files: 1
+2024-12-08 21:55:01,738 - INFO - supporting data file UUID: 52ddfe55-8758-448b-a6b1-3afdab85fdf4.
+2024-12-08 21:55:01,738 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0004.52ddfe55-8758-448b-a6b1-3afdab85fdf4.gz.
+2024-12-08 21:55:01,738 - INFO - assuming fcidump.planted_solution_0004.52ddfe55-8758-448b-a6b1-3afdab85fdf4.gz is an FCIDUMP file.
+2024-12-08 21:55:01,753 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,754 - INFO - instance_data_object_uuid 52ddfe55-8758-448b-a6b1-3afdab85fdf4 is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,754 - INFO - parsing ../problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json
+2024-12-08 21:55:01,754 - INFO - problem_instance UUID: 0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57
+2024-12-08 21:55:01,754 - INFO - problem_instance short name: p_h3_0
+2024-12-08 21:55:01,754 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-08 21:55:01,754 - INFO - task UUID: af399f2b-a4f8-4fec-aca2-7c126ed989a5...
+2024-12-08 21:55:01,755 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,755 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,755 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,755 - INFO - supporting data file UUID: 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.
+2024-12-08 21:55:01,755 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz.
+2024-12-08 21:55:01,756 - INFO - assuming fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz is an FCIDUMP file.
+2024-12-08 21:55:01,769 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,770 - INFO - instance_data_object_uuid 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1 is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,770 - INFO - supporting data file UUID: e7dafb07-2975-4414-9924-2f8037778aee.
+2024-12-08 21:55:01,770 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk.
+2024-12-08 21:55:01,770 - INFO - assuming p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,770 - INFO - task UUID: 819ff18a-5aad-46df-83ef-bd209e44936b...
+2024-12-08 21:55:01,771 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,771 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,771 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,771 - INFO - supporting data file UUID: 2b73f8d0-08fe-4cca-9e8a-cda5d21f4761.
+2024-12-08 21:55:01,771 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p_h3_cc-pVTZ.2b73f8d0-08fe-4cca-9e8a-cda5d21f4761.gz.
+2024-12-08 21:55:01,771 - INFO - assuming fcidump.p_h3_cc-pVTZ.2b73f8d0-08fe-4cca-9e8a-cda5d21f4761.gz is an FCIDUMP file.
+2024-12-08 21:55:01,785 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,785 - INFO - instance_data_object_uuid 2b73f8d0-08fe-4cca-9e8a-cda5d21f4761 is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,785 - INFO - supporting data file UUID: b8c794eb-a077-4227-9777-80462e7beefd.
+2024-12-08 21:55:01,785 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p_h3_cc-pVTZ.b8c794eb-a077-4227-9777-80462e7beefd.chk.
+2024-12-08 21:55:01,785 - INFO - assuming p_h3_cc-pVTZ.b8c794eb-a077-4227-9777-80462e7beefd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,785 - INFO - parsing ../problem_instances/problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json
+2024-12-08 21:55:01,786 - INFO - problem_instance UUID: d712afaf-6ec4-42d9-b5fd-1edee3ec1046
+2024-12-08 21:55:01,786 - INFO - problem_instance short name: O_1
+2024-12-08 21:55:01,786 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-08 21:55:01,786 - INFO - task UUID: 752966e5-7de7-4506-82ae-6b22cd54b1c1...
+2024-12-08 21:55:01,787 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,787 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,787 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,787 - INFO - supporting data file UUID: 0767fb16-25bd-4f1c-b134-6b536191b36e.
+2024-12-08 21:55:01,787 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz.
+2024-12-08 21:55:01,787 - INFO - assuming fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz is an FCIDUMP file.
+2024-12-08 21:55:01,801 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,801 - INFO - instance_data_object_uuid 0767fb16-25bd-4f1c-b134-6b536191b36e is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,801 - INFO - supporting data file UUID: db942588-339b-4fb6-a293-f853ebb812d7.
+2024-12-08 21:55:01,801 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk.
+2024-12-08 21:55:01,801 - INFO - assuming O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,801 - INFO - task UUID: 64122cc6-e1bb-4c11-8d00-2189d27194f1...
+2024-12-08 21:55:01,802 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,802 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,802 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,802 - INFO - supporting data file UUID: 3b587c2c-9579-4c7b-8b3f-e00c69c42981.
+2024-12-08 21:55:01,802 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vqz.3b587c2c-9579-4c7b-8b3f-e00c69c42981.gz.
+2024-12-08 21:55:01,803 - INFO - assuming fcidump.O1_vqz.3b587c2c-9579-4c7b-8b3f-e00c69c42981.gz is an FCIDUMP file.
+2024-12-08 21:55:01,816 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,816 - INFO - instance_data_object_uuid 3b587c2c-9579-4c7b-8b3f-e00c69c42981 is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,816 - INFO - supporting data file UUID: 9f9fdd09-bfd1-4771-a9b7-fbd854a6b0dc.
+2024-12-08 21:55:01,816 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vqz.9f9fdd09-bfd1-4771-a9b7-fbd854a6b0dc.chk.
+2024-12-08 21:55:01,816 - INFO - assuming O1_vqz.9f9fdd09-bfd1-4771-a9b7-fbd854a6b0dc.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,816 - INFO - task UUID: f9bdbb3b-91b6-43f3-93ca-bef1e10d3835...
+2024-12-08 21:55:01,817 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,817 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,818 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,818 - INFO - supporting data file UUID: ee1c9912-bca9-42fa-a90d-421e9a26c785.
+2024-12-08 21:55:01,818 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.gz.
+2024-12-08 21:55:01,818 - INFO - assuming fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.gz is an FCIDUMP file.
+2024-12-08 21:55:01,831 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,831 - INFO - instance_data_object_uuid ee1c9912-bca9-42fa-a90d-421e9a26c785 is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,831 - INFO - supporting data file UUID: b295de3f-c1ac-42ed-baf4-97cc52e0dba2.
+2024-12-08 21:55:01,831 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vtz.b295de3f-c1ac-42ed-baf4-97cc52e0dba2.chk.
+2024-12-08 21:55:01,831 - INFO - assuming O1_vtz.b295de3f-c1ac-42ed-baf4-97cc52e0dba2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,831 - INFO - parsing ../problem_instances/problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json
+2024-12-08 21:55:01,831 - INFO - problem_instance UUID: 586ce6a9-1876-459e-9b6c-be8bb1c4d1a5
+2024-12-08 21:55:01,831 - INFO - problem_instance short name: h_cl_0
+2024-12-08 21:55:01,831 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-08 21:55:01,832 - INFO - task UUID: fa3bc2a8-8067-4088-909a-2ddfa655ebfb...
+2024-12-08 21:55:01,833 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,833 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,833 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,833 - INFO - supporting data file UUID: 5373214f-f344-4bdb-8840-5acf3b4c07c2.
+2024-12-08 21:55:01,833 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz.
+2024-12-08 21:55:01,833 - INFO - assuming fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz is an FCIDUMP file.
+2024-12-08 21:55:01,846 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,846 - INFO - instance_data_object_uuid 5373214f-f344-4bdb-8840-5acf3b4c07c2 is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,846 - INFO - supporting data file UUID: 9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.
+2024-12-08 21:55:01,846 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk.
+2024-12-08 21:55:01,846 - INFO - assuming h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,846 - INFO - task UUID: 8f39fc4f-91dc-4f67-ab5c-00e8ffc866c4...
+2024-12-08 21:55:01,847 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,847 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,848 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,848 - INFO - supporting data file UUID: 1235d3d0-2c41-4036-909c-807ed3c89d96.
+2024-12-08 21:55:01,848 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVQZ.1235d3d0-2c41-4036-909c-807ed3c89d96.gz.
+2024-12-08 21:55:01,848 - INFO - assuming fcidump.h_cl_cc-pVQZ.1235d3d0-2c41-4036-909c-807ed3c89d96.gz is an FCIDUMP file.
+2024-12-08 21:55:01,861 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,861 - INFO - instance_data_object_uuid 1235d3d0-2c41-4036-909c-807ed3c89d96 is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,861 - INFO - supporting data file UUID: bb5112e8-2e25-44c8-b20c-55f6a6f5a9e5.
+2024-12-08 21:55:01,861 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVQZ.bb5112e8-2e25-44c8-b20c-55f6a6f5a9e5.chk.
+2024-12-08 21:55:01,861 - INFO - assuming h_cl_cc-pVQZ.bb5112e8-2e25-44c8-b20c-55f6a6f5a9e5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,861 - INFO - task UUID: f0637f33-3c53-4f01-8cf7-cfd9c6f39a51...
+2024-12-08 21:55:01,862 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,862 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,862 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,862 - INFO - supporting data file UUID: 9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.
+2024-12-08 21:55:01,862 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVTZ.9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.gz.
+2024-12-08 21:55:01,863 - INFO - assuming fcidump.h_cl_cc-pVTZ.9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.gz is an FCIDUMP file.
+2024-12-08 21:55:01,876 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,877 - INFO - instance_data_object_uuid 9ef07114-7e1a-4eba-a9ac-2c71c5fd518a is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,877 - INFO - supporting data file UUID: 438599fa-dfe3-43b1-b0d9-e3d94412d2bb.
+2024-12-08 21:55:01,877 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVTZ.438599fa-dfe3-43b1-b0d9-e3d94412d2bb.chk.
+2024-12-08 21:55:01,877 - INFO - assuming h_cl_cc-pVTZ.438599fa-dfe3-43b1-b0d9-e3d94412d2bb.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,877 - INFO - parsing ../problem_instances/problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json
+2024-12-08 21:55:01,877 - INFO - problem_instance UUID: 9bd9cde6-6daa-441a-984e-ae1c1c051e91
+2024-12-08 21:55:01,877 - INFO - problem_instance short name: n2_0
+2024-12-08 21:55:01,877 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-08 21:55:01,877 - INFO - task UUID: b9c35349-927d-47d5-8e0c-e054bbf4e4e0...
+2024-12-08 21:55:01,878 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,878 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,879 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,879 - INFO - supporting data file UUID: 60c52c22-d27a-4544-8b9c-6022507611f9.
+2024-12-08 21:55:01,879 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz.
+2024-12-08 21:55:01,879 - INFO - assuming fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz is an FCIDUMP file.
+2024-12-08 21:55:01,892 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,893 - INFO - instance_data_object_uuid 60c52c22-d27a-4544-8b9c-6022507611f9 is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,893 - INFO - supporting data file UUID: a107e4ce-0b43-437a-8c59-c2c249d1798d.
+2024-12-08 21:55:01,893 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk.
+2024-12-08 21:55:01,893 - INFO - assuming n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,893 - INFO - task UUID: 9eed79e4-b195-4474-b280-fe9166a7a241...
+2024-12-08 21:55:01,894 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,895 - INFO - number of orbitals:  110
+2024-12-08 21:55:01,895 - INFO - too many orbitals!  we are only considering max_num_orbitals 95.
+2024-12-08 21:55:01,895 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-08 21:55:01,895 - INFO - moving on ...
+2024-12-08 21:55:01,895 - INFO - task UUID: 666185aa-b65d-4f73-8846-ae9693388d9d...
+2024-12-08 21:55:01,896 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,896 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,896 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,896 - INFO - supporting data file UUID: 48512c28-04a3-4e3b-b6b2-3e4b654c1887.
+2024-12-08 21:55:01,896 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVTZ.48512c28-04a3-4e3b-b6b2-3e4b654c1887.gz.
+2024-12-08 21:55:01,896 - INFO - assuming fcidump.n2_cc-pVTZ.48512c28-04a3-4e3b-b6b2-3e4b654c1887.gz is an FCIDUMP file.
+2024-12-08 21:55:01,911 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,911 - INFO - instance_data_object_uuid 48512c28-04a3-4e3b-b6b2-3e4b654c1887 is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,911 - INFO - supporting data file UUID: 5235f91b-19a0-4122-b54f-99051ccf0480.
+2024-12-08 21:55:01,911 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVTZ.5235f91b-19a0-4122-b54f-99051ccf0480.chk.
+2024-12-08 21:55:01,911 - INFO - assuming n2_cc-pVTZ.5235f91b-19a0-4122-b54f-99051ccf0480.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,911 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
+2024-12-08 21:55:01,912 - INFO - problem_instance UUID: 00043d56-ed63-4266-907c-99c95c51b9db
+2024-12-08 21:55:01,912 - INFO - problem_instance short name: planted_solution_0002
+2024-12-08 21:55:01,912 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-08 21:55:01,912 - INFO - task UUID: 0deae366-42de-4081-914d-db85c6b47168...
+2024-12-08 21:55:01,913 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,913 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,913 - INFO - number of supporting files: 1
+2024-12-08 21:55:01,913 - INFO - supporting data file UUID: 16f9288f-be7e-4f8a-ab09-0153263f83c7.
+2024-12-08 21:55:01,913 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0002.16f9288f-be7e-4f8a-ab09-0153263f83c7.gz.
+2024-12-08 21:55:01,913 - INFO - assuming fcidump.planted_solution_0002.16f9288f-be7e-4f8a-ab09-0153263f83c7.gz is an FCIDUMP file.
+2024-12-08 21:55:01,927 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,927 - INFO - instance_data_object_uuid 16f9288f-be7e-4f8a-ab09-0153263f83c7 is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,927 - INFO - parsing ../problem_instances/problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json
+2024-12-08 21:55:01,928 - INFO - problem_instance UUID: e0f6ed02-6502-454b-bf2c-e7994e0510f4
+2024-12-08 21:55:01,928 - INFO - problem_instance short name: c_h4_0
+2024-12-08 21:55:01,928 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-08 21:55:01,928 - INFO - task UUID: 443371ce-c80d-450d-b281-ac1c4d5ecc4d...
+2024-12-08 21:55:01,929 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,929 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,929 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,929 - INFO - supporting data file UUID: a7321b5d-4730-4ace-9ff8-734ec07f3fef.
+2024-12-08 21:55:01,929 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz.
+2024-12-08 21:55:01,929 - INFO - assuming fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz is an FCIDUMP file.
+2024-12-08 21:55:01,943 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,943 - INFO - instance_data_object_uuid a7321b5d-4730-4ace-9ff8-734ec07f3fef is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,943 - INFO - supporting data file UUID: 02b1e2b3-66f7-4004-9f27-94d407ab51e1.
+2024-12-08 21:55:01,943 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk.
+2024-12-08 21:55:01,944 - INFO - assuming c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,944 - INFO - task UUID: f936469c-1d1e-4295-a006-84a778c1714c...
+2024-12-08 21:55:01,945 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,945 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,945 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,945 - INFO - supporting data file UUID: 47a5eadf-e31e-4c38-983f-8c75460463ea.
+2024-12-08 21:55:01,945 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h4_cc-pVTZ.47a5eadf-e31e-4c38-983f-8c75460463ea.gz.
+2024-12-08 21:55:01,945 - INFO - assuming fcidump.c_h4_cc-pVTZ.47a5eadf-e31e-4c38-983f-8c75460463ea.gz is an FCIDUMP file.
+2024-12-08 21:55:01,959 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,959 - INFO - instance_data_object_uuid 47a5eadf-e31e-4c38-983f-8c75460463ea is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,960 - INFO - supporting data file UUID: 6e2fb98f-f4d8-47c9-a4f4-496999541f0d.
+2024-12-08 21:55:01,960 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h4_cc-pVTZ.6e2fb98f-f4d8-47c9-a4f4-496999541f0d.chk.
+2024-12-08 21:55:01,960 - INFO - assuming c_h4_cc-pVTZ.6e2fb98f-f4d8-47c9-a4f4-496999541f0d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,960 - INFO - parsing ../problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-08 21:55:01,960 - INFO - problem_instance UUID: 7437abf0-1394-47ce-9218-d181f1732112
+2024-12-08 21:55:01,960 - INFO - problem_instance short name: ScO_0
+2024-12-08 21:55:01,960 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-08 21:55:01,960 - INFO - task UUID: 9fa4fc3a-b0b9-4eaa-99ee-0469ae5a511d...
+2024-12-08 21:55:01,961 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,961 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,961 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,961 - INFO - supporting data file UUID: 987498ce-5b91-4df6-924c-82d4841c17c2.
+2024-12-08 21:55:01,961 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.ScO_vdz.987498ce-5b91-4df6-924c-82d4841c17c2.gz.
+2024-12-08 21:55:01,961 - INFO - assuming fcidump.ScO_vdz.987498ce-5b91-4df6-924c-82d4841c17c2.gz is an FCIDUMP file.
+2024-12-08 21:55:01,975 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,976 - INFO - instance_data_object_uuid 987498ce-5b91-4df6-924c-82d4841c17c2 is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,976 - INFO - supporting data file UUID: 249d53eb-a925-4b2b-92eb-5a7b05c39069.
+2024-12-08 21:55:01,976 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/ScO_vdz.249d53eb-a925-4b2b-92eb-5a7b05c39069.chk.
+2024-12-08 21:55:01,976 - INFO - assuming ScO_vdz.249d53eb-a925-4b2b-92eb-5a7b05c39069.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:01,976 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
+2024-12-08 21:55:01,976 - INFO - problem_instance UUID: bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8
+2024-12-08 21:55:01,976 - INFO - problem_instance short name: planted_solution_0010
+2024-12-08 21:55:01,976 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-08 21:55:01,976 - INFO - task UUID: 7cc1ed5c-0dcb-4315-9e51-2ae94b5cdd02...
+2024-12-08 21:55:01,977 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,977 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,977 - INFO - number of supporting files: 1
+2024-12-08 21:55:01,977 - INFO - supporting data file UUID: eea867d0-285e-462d-94ab-15579c782be7.
+2024-12-08 21:55:01,977 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz.
+2024-12-08 21:55:01,977 - INFO - assuming fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz is an FCIDUMP file.
+2024-12-08 21:55:01,991 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:01,992 - INFO - instance_data_object_uuid eea867d0-285e-462d-94ab-15579c782be7 is already in the feature database.  Skipping it!
+2024-12-08 21:55:01,992 - INFO - parsing ../problem_instances/problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json
+2024-12-08 21:55:01,992 - INFO - problem_instance UUID: 886ad5bf-d487-48c8-b08c-c9f82b84ed5d
+2024-12-08 21:55:01,992 - INFO - problem_instance short name: CuO_0
+2024-12-08 21:55:01,992 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-08 21:55:01,992 - INFO - task UUID: 37e1f17b-384d-423d-860b-c75b9dcff951...
+2024-12-08 21:55:01,993 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:01,993 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:01,993 - INFO - number of supporting files: 2
+2024-12-08 21:55:01,993 - INFO - supporting data file UUID: da86aaff-3ca6-4d32-8da2-e1acfe6c31ab.
+2024-12-08 21:55:01,994 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.CuO_vdz.da86aaff-3ca6-4d32-8da2-e1acfe6c31ab.gz.
+2024-12-08 21:55:01,994 - INFO - assuming fcidump.CuO_vdz.da86aaff-3ca6-4d32-8da2-e1acfe6c31ab.gz is an FCIDUMP file.
+2024-12-08 21:55:02,007 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:02,008 - INFO - instance_data_object_uuid da86aaff-3ca6-4d32-8da2-e1acfe6c31ab is already in the feature database.  Skipping it!
+2024-12-08 21:55:02,008 - INFO - supporting data file UUID: c4e62caf-cab0-444f-88f2-ce58f87079f2.
+2024-12-08 21:55:02,008 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/CuO_vdz.c4e62caf-cab0-444f-88f2-ce58f87079f2.chk.
+2024-12-08 21:55:02,008 - INFO - assuming CuO_vdz.c4e62caf-cab0-444f-88f2-ce58f87079f2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:02,008 - INFO - parsing ../problem_instances/problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json
+2024-12-08 21:55:02,008 - INFO - problem_instance UUID: bcc86483-2a7e-4271-b6fc-238ef5e682f6
+2024-12-08 21:55:02,008 - INFO - problem_instance short name: VO_0
+2024-12-08 21:55:02,008 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-08 21:55:02,008 - INFO - task UUID: 63c089b2-1940-4301-89d6-93ecc98c07f1...
+2024-12-08 21:55:02,009 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:02,009 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:02,010 - INFO - number of supporting files: 2
+2024-12-08 21:55:02,010 - INFO - supporting data file UUID: c6137fbe-c5ef-4572-9e3a-3261e9acaca0.
+2024-12-08 21:55:02,010 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.VO_vdz.c6137fbe-c5ef-4572-9e3a-3261e9acaca0.gz.
+2024-12-08 21:55:02,010 - INFO - assuming fcidump.VO_vdz.c6137fbe-c5ef-4572-9e3a-3261e9acaca0.gz is an FCIDUMP file.
+2024-12-08 21:55:02,024 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:02,024 - INFO - instance_data_object_uuid c6137fbe-c5ef-4572-9e3a-3261e9acaca0 is already in the feature database.  Skipping it!
+2024-12-08 21:55:02,024 - INFO - supporting data file UUID: 033989fa-5cc5-4ca2-8e7a-a567b823a18f.
+2024-12-08 21:55:02,024 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/VO_vdz.033989fa-5cc5-4ca2-8e7a-a567b823a18f.chk.
+2024-12-08 21:55:02,024 - INFO - assuming VO_vdz.033989fa-5cc5-4ca2-8e7a-a567b823a18f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:02,025 - INFO - parsing ../problem_instances/problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json
+2024-12-08 21:55:02,025 - INFO - problem_instance UUID: 68f1a091-8652-4095-ba31-56f0e02e27d3
+2024-12-08 21:55:02,025 - INFO - problem_instance short name: si_o_0
+2024-12-08 21:55:02,025 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-08 21:55:02,025 - INFO - task UUID: 88a6b9fd-e159-4059-9ee5-ba718fd624dc...
+2024-12-08 21:55:02,026 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:02,026 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:02,026 - INFO - number of supporting files: 2
+2024-12-08 21:55:02,026 - INFO - supporting data file UUID: ab244b36-ab52-4cce-b50a-2b04d8c548e7.
+2024-12-08 21:55:02,026 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz.
+2024-12-08 21:55:02,026 - INFO - assuming fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz is an FCIDUMP file.
+2024-12-08 21:55:02,040 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:02,040 - INFO - instance_data_object_uuid ab244b36-ab52-4cce-b50a-2b04d8c548e7 is already in the feature database.  Skipping it!
+2024-12-08 21:55:02,040 - INFO - supporting data file UUID: c2098b79-b369-4b4b-be59-d4e3953debbd.
+2024-12-08 21:55:02,041 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk.
+2024-12-08 21:55:02,041 - INFO - assuming si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:02,041 - INFO - task UUID: cca08104-f5f6-407f-9c62-faadc8f29bec...
+2024-12-08 21:55:02,042 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:02,042 - INFO - number of orbitals:  114
+2024-12-08 21:55:02,042 - INFO - too many orbitals!  we are only considering max_num_orbitals 95.
+2024-12-08 21:55:02,042 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-08 21:55:02,042 - INFO - moving on ...
+2024-12-08 21:55:02,042 - INFO - task UUID: 8aa559b0-3aae-4850-a2d7-14e037ce26c0...
+2024-12-08 21:55:02,043 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:02,043 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:02,043 - INFO - number of supporting files: 2
+2024-12-08 21:55:02,043 - INFO - supporting data file UUID: 1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7.
+2024-12-08 21:55:02,043 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVTZ.1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7.gz.
+2024-12-08 21:55:02,043 - INFO - assuming fcidump.si_o_cc-pVTZ.1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7.gz is an FCIDUMP file.
+2024-12-08 21:55:02,058 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:02,058 - INFO - instance_data_object_uuid 1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7 is already in the feature database.  Skipping it!
+2024-12-08 21:55:02,058 - INFO - supporting data file UUID: b37630a8-c0e0-4a2f-950f-b132623cf31c.
+2024-12-08 21:55:02,058 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_o_cc-pVTZ.b37630a8-c0e0-4a2f-950f-b132623cf31c.chk.
+2024-12-08 21:55:02,058 - INFO - assuming si_o_cc-pVTZ.b37630a8-c0e0-4a2f-950f-b132623cf31c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:02,058 - INFO - parsing ../problem_instances/problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
+2024-12-08 21:55:02,058 - INFO - problem_instance UUID: 664ec8e4-09d5-41cc-6266-ddb26219366f
+2024-12-08 21:55:02,058 - INFO - problem_instance short name: mo_n2
+2024-12-08 21:55:02,058 - INFO - contains 4 associated tasks (Hamiltonians).
+2024-12-08 21:55:02,058 - INFO - task UUID: 00ba4917-d66a-4335-819f-43390dfc9929...
+2024-12-08 21:55:02,059 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:02,059 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:02,059 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:02,060 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:02,060 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:02,060 - INFO - number of supporting files: 1
+2024-12-08 21:55:02,060 - INFO - supporting data file UUID: 23aa47ca-9afe-4086-bd97-75de310e033e.
+2024-12-08 21:55:02,060 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz.
+2024-12-08 21:55:02,061 - INFO - assuming fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz is an FCIDUMP file.
+2024-12-08 21:55:02,075 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:02,075 - INFO - instance_data_object_uuid 23aa47ca-9afe-4086-bd97-75de310e033e is already in the feature database.  Skipping it!
+2024-12-08 21:55:02,075 - INFO - task UUID: b9cc699a-80f8-4280-9731-23dee4d5a6a5...
+2024-12-08 21:55:02,075 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:02,075 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:02,075 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:02,076 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:02,077 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:02,077 - INFO - number of supporting files: 1
+2024-12-08 21:55:02,077 - INFO - supporting data file UUID: e10bd99a-435c-41cd-84f1-41bd67890fc7.
+2024-12-08 21:55:02,077 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.gz.
+2024-12-08 21:55:02,077 - INFO - assuming fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.gz is an FCIDUMP file.
+2024-12-08 21:55:02,091 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:02,091 - INFO - instance_data_object_uuid e10bd99a-435c-41cd-84f1-41bd67890fc7 is already in the feature database.  Skipping it!
+2024-12-08 21:55:02,091 - INFO - task UUID: dfd78a05-437d-4667-88d7-7e2a3384b816...
+2024-12-08 21:55:02,091 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:02,091 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:02,091 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:02,093 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:02,093 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:02,093 - INFO - number of supporting files: 1
+2024-12-08 21:55:02,093 - INFO - supporting data file UUID: b71baf3c-d5f0-4f8d-aead-648ba69a058e.
+2024-12-08 21:55:02,093 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.gz.
+2024-12-08 21:55:02,093 - INFO - assuming fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.gz is an FCIDUMP file.
+2024-12-08 21:55:02,107 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:02,107 - INFO - instance_data_object_uuid b71baf3c-d5f0-4f8d-aead-648ba69a058e is already in the feature database.  Skipping it!
+2024-12-08 21:55:02,107 - INFO - task UUID: 35c1aee4-4ef3-4e18-bc2a-377cf45e8fa1...
+2024-12-08 21:55:02,107 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:02,107 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:02,107 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:02,108 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:02,109 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:02,109 - INFO - number of supporting files: 1
+2024-12-08 21:55:02,109 - INFO - supporting data file UUID: 77c12db8-c32e-4f88-8552-9762a0fff763.
+2024-12-08 21:55:02,109 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz.
+2024-12-08 21:55:02,109 - INFO - assuming fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz is an FCIDUMP file.
+2024-12-08 21:55:02,123 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:02,124 - INFO - instance_data_object_uuid 77c12db8-c32e-4f88-8552-9762a0fff763 is already in the feature database.  Skipping it!
+2024-12-08 21:55:02,124 - INFO - parsing ../problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json
+2024-12-08 21:55:02,124 - INFO - problem_instance UUID: e2212cdf-adef-454a-b218-05041d723c55
+2024-12-08 21:55:02,124 - INFO - problem_instance short name: MnO_0
+2024-12-08 21:55:02,124 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-08 21:55:02,124 - INFO - task UUID: f0ee8150-86e2-4f9e-ae35-95af38f3c69e...
+2024-12-08 21:55:02,125 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:02,126 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:02,126 - INFO - number of supporting files: 2
+2024-12-08 21:55:02,126 - INFO - supporting data file UUID: 55355f72-52f0-427d-b5ac-3b41666ca5fb.
+2024-12-08 21:55:02,126 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.MnO_vdz.55355f72-52f0-427d-b5ac-3b41666ca5fb.gz.
+2024-12-08 21:55:02,126 - INFO - assuming fcidump.MnO_vdz.55355f72-52f0-427d-b5ac-3b41666ca5fb.gz is an FCIDUMP file.
+2024-12-08 21:55:02,140 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:02,140 - INFO - instance_data_object_uuid 55355f72-52f0-427d-b5ac-3b41666ca5fb is already in the feature database.  Skipping it!
+2024-12-08 21:55:02,140 - INFO - supporting data file UUID: fcdc3853-9542-4586-a0bc-9ec19df6a63a.
+2024-12-08 21:55:02,140 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/MnO_vdz.fcdc3853-9542-4586-a0bc-9ec19df6a63a.chk.
+2024-12-08 21:55:02,140 - INFO - assuming MnO_vdz.fcdc3853-9542-4586-a0bc-9ec19df6a63a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:02,140 - INFO - parsing ../problem_instances/problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
+2024-12-08 21:55:02,141 - INFO - problem_instance UUID: 90d4e4fc-1216-4846-b45f-198c0530e29b
+2024-12-08 21:55:02,141 - INFO - problem_instance short name: mo2_n2
+2024-12-08 21:55:02,141 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-08 21:55:02,141 - INFO - task UUID: e3a07092-d1e5-4867-a4d7-d0258f9df6db...
+2024-12-08 21:55:02,141 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:02,141 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:02,141 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:02,142 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:02,143 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:02,143 - INFO - number of supporting files: 1
+2024-12-08 21:55:02,143 - INFO - supporting data file UUID: 09c3ddd5-0187-46e8-95c3-157c470cb69a.
+2024-12-08 21:55:02,143 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.13_1_lut_ts_noncan_0.2_new.09c3ddd5-0187-46e8-95c3-157c470cb69a.gz.
+2024-12-08 21:55:02,143 - INFO - assuming fcidump.13_1_lut_ts_noncan_0.2_new.09c3ddd5-0187-46e8-95c3-157c470cb69a.gz is an FCIDUMP file.
+2024-12-08 21:55:02,157 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:02,157 - INFO - instance_data_object_uuid 09c3ddd5-0187-46e8-95c3-157c470cb69a is already in the feature database.  Skipping it!
+2024-12-08 21:55:02,157 - INFO - task UUID: 138733f0-08f5-4077-b848-813c8ec53c79...
+2024-12-08 21:55:02,157 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:02,158 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:02,158 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:02,159 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:02,159 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:02,159 - INFO - number of supporting files: 1
+2024-12-08 21:55:02,159 - INFO - supporting data file UUID: f36a9dbc-c34a-401f-8ea6-dc996d785edf.
+2024-12-08 21:55:02,159 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.14_1_lut_prod_noncan_0.2_new.f36a9dbc-c34a-401f-8ea6-dc996d785edf.gz.
+2024-12-08 21:55:02,160 - INFO - assuming fcidump.14_1_lut_prod_noncan_0.2_new.f36a9dbc-c34a-401f-8ea6-dc996d785edf.gz is an FCIDUMP file.
+2024-12-08 21:55:02,174 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:02,174 - INFO - instance_data_object_uuid f36a9dbc-c34a-401f-8ea6-dc996d785edf is already in the feature database.  Skipping it!
+2024-12-08 21:55:02,174 - INFO - task UUID: 79b74ad4-afa8-458f-87a3-a5ec339056c6...
+2024-12-08 21:55:02,174 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:02,174 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:02,174 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:02,175 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:02,176 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:02,176 - INFO - number of supporting files: 1
+2024-12-08 21:55:02,176 - INFO - supporting data file UUID: 9cba211b-820c-4ad4-a050-336e8049e1c7.
+2024-12-08 21:55:02,176 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.15_1_lut_react_noncan_0.2_new.9cba211b-820c-4ad4-a050-336e8049e1c7.gz.
+2024-12-08 21:55:02,176 - INFO - assuming fcidump.15_1_lut_react_noncan_0.2_new.9cba211b-820c-4ad4-a050-336e8049e1c7.gz is an FCIDUMP file.
+2024-12-08 21:55:02,190 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:02,191 - INFO - instance_data_object_uuid 9cba211b-820c-4ad4-a050-336e8049e1c7 is already in the feature database.  Skipping it!
+2024-12-08 21:55:02,191 - INFO - parsing ../problem_instances/problem_instance.benzene.f377cc27-366a-45af-b45a-c8478e4b6199.json
+2024-12-08 21:55:02,191 - INFO - problem_instance UUID: f377cc27-366a-45af-b45a-c8478e4b6199
+2024-12-08 21:55:02,191 - INFO - problem_instance short name: benzene
+2024-12-08 21:55:02,191 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-08 21:55:02,191 - INFO - task UUID: b86457a4-abf4-43c9-9c08-2397e95b7c0f...
+2024-12-08 21:55:02,191 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:02,191 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:02,191 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:02,192 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:02,193 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:02,193 - INFO - number of supporting files: 1
+2024-12-08 21:55:02,193 - INFO - supporting data file UUID: 4c655f65-1899-469c-975a-a3caec750697.
+2024-12-08 21:55:02,193 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz.
+2024-12-08 21:55:02,193 - INFO - assuming FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz is an FCIDUMP file.
+2024-12-08 21:55:02,207 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:02,207 - INFO - instance_data_object_uuid 4c655f65-1899-469c-975a-a3caec750697 is already in the feature database.  Skipping it!
+2024-12-08 21:55:02,208 - INFO - task UUID: 7148b36a-0571-4a41-9239-19a97339f68a...
+2024-12-08 21:55:02,208 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-08 21:55:02,208 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-08 21:55:02,208 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-08 21:55:02,209 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:02,210 - INFO - number of orbitals:  108
+2024-12-08 21:55:02,210 - INFO - too many orbitals!  we are only considering max_num_orbitals 95.
+2024-12-08 21:55:02,210 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-08 21:55:02,210 - INFO - moving on ...
+2024-12-08 21:55:02,210 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
+2024-12-08 21:55:02,210 - INFO - problem_instance UUID: 42958a3e-8b35-4992-acd8-6711848066c1
+2024-12-08 21:55:02,210 - INFO - problem_instance short name: planted_solution_0006
+2024-12-08 21:55:02,210 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-08 21:55:02,210 - INFO - task UUID: d28f02ba-d43f-4df9-a01a-f1e8ac326e08...
+2024-12-08 21:55:02,211 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:02,211 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:02,211 - INFO - number of supporting files: 1
+2024-12-08 21:55:02,211 - INFO - supporting data file UUID: a4b9a6bd-4479-44b2-b172-642f74396781.
+2024-12-08 21:55:02,211 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz.
+2024-12-08 21:55:02,211 - INFO - assuming fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz is an FCIDUMP file.
+2024-12-08 21:55:02,225 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:02,225 - INFO - instance_data_object_uuid a4b9a6bd-4479-44b2-b172-642f74396781 is already in the feature database.  Skipping it!
+2024-12-08 21:55:02,225 - INFO - parsing ../problem_instances/problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json
+2024-12-08 21:55:02,225 - INFO - problem_instance UUID: 18e1973e-d6cf-48d6-9ca4-c1af21ff7c98
+2024-12-08 21:55:02,225 - INFO - problem_instance short name: V_1
+2024-12-08 21:55:02,225 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-08 21:55:02,226 - INFO - task UUID: 6d0f8edd-507f-43d5-9960-9ad49532ee42...
+2024-12-08 21:55:02,227 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:02,227 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:02,227 - INFO - number of supporting files: 2
+2024-12-08 21:55:02,227 - INFO - supporting data file UUID: cf7aa422-2b82-4d7c-a031-8923e1fc8a41.
+2024-12-08 21:55:02,227 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V1_vdz.cf7aa422-2b82-4d7c-a031-8923e1fc8a41.gz.
+2024-12-08 21:55:02,227 - INFO - assuming fcidump.V1_vdz.cf7aa422-2b82-4d7c-a031-8923e1fc8a41.gz is an FCIDUMP file.
+2024-12-08 21:55:02,241 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:02,242 - INFO - instance_data_object_uuid cf7aa422-2b82-4d7c-a031-8923e1fc8a41 is already in the feature database.  Skipping it!
+2024-12-08 21:55:02,242 - INFO - supporting data file UUID: 722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.
+2024-12-08 21:55:02,242 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/V1_vdz.722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.chk.
+2024-12-08 21:55:02,242 - INFO - assuming V1_vdz.722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:02,242 - INFO - task UUID: 106deaf8-422f-4e06-bf25-6191abd6eecf...
+2024-12-08 21:55:02,243 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:02,243 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:02,243 - INFO - number of supporting files: 2
+2024-12-08 21:55:02,243 - INFO - supporting data file UUID: 1ddf0c08-d7f1-48b7-8c85-c7e50997c771.
+2024-12-08 21:55:02,243 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V1_vtz.1ddf0c08-d7f1-48b7-8c85-c7e50997c771.gz.
+2024-12-08 21:55:02,244 - INFO - assuming fcidump.V1_vtz.1ddf0c08-d7f1-48b7-8c85-c7e50997c771.gz is an FCIDUMP file.
+2024-12-08 21:55:02,258 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:02,258 - INFO - instance_data_object_uuid 1ddf0c08-d7f1-48b7-8c85-c7e50997c771 is already in the feature database.  Skipping it!
+2024-12-08 21:55:02,258 - INFO - supporting data file UUID: 0eb8a149-4609-4453-8dab-44e04a701ba1.
+2024-12-08 21:55:02,259 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/V1_vtz.0eb8a149-4609-4453-8dab-44e04a701ba1.chk.
+2024-12-08 21:55:02,259 - INFO - assuming V1_vtz.0eb8a149-4609-4453-8dab-44e04a701ba1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:02,259 - INFO - parsing ../problem_instances/problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json
+2024-12-08 21:55:02,259 - INFO - problem_instance UUID: 33c9a058-7a67-454c-856c-2519ba55b44d
+2024-12-08 21:55:02,259 - INFO - problem_instance short name: Fe_1
+2024-12-08 21:55:02,259 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-08 21:55:02,259 - INFO - task UUID: a7e26b10-bd6b-457c-978e-9050f6529007...
+2024-12-08 21:55:02,260 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:02,260 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:02,260 - INFO - number of supporting files: 2
+2024-12-08 21:55:02,260 - INFO - supporting data file UUID: b57e3b82-2511-4c00-a850-f6aeba98b0b2.
+2024-12-08 21:55:02,260 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe1_vdz.b57e3b82-2511-4c00-a850-f6aeba98b0b2.gz.
+2024-12-08 21:55:02,260 - INFO - assuming fcidump.Fe1_vdz.b57e3b82-2511-4c00-a850-f6aeba98b0b2.gz is an FCIDUMP file.
+2024-12-08 21:55:02,276 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:02,276 - INFO - instance_data_object_uuid b57e3b82-2511-4c00-a850-f6aeba98b0b2 is already in the feature database.  Skipping it!
+2024-12-08 21:55:02,276 - INFO - supporting data file UUID: eaab709a-c628-4295-85d0-412071d1d7cc.
+2024-12-08 21:55:02,276 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Fe1_vdz.eaab709a-c628-4295-85d0-412071d1d7cc.chk.
+2024-12-08 21:55:02,276 - INFO - assuming Fe1_vdz.eaab709a-c628-4295-85d0-412071d1d7cc.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:02,276 - INFO - task UUID: 6ab8d16c-b8f3-4780-b278-dad81646ca8c...
+2024-12-08 21:55:02,277 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:02,278 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:02,278 - INFO - number of supporting files: 2
+2024-12-08 21:55:02,278 - INFO - supporting data file UUID: b9615d62-11ee-49f7-8df4-df94466b2211.
+2024-12-08 21:55:02,278 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe1_vtz.b9615d62-11ee-49f7-8df4-df94466b2211.gz.
+2024-12-08 21:55:02,278 - INFO - assuming fcidump.Fe1_vtz.b9615d62-11ee-49f7-8df4-df94466b2211.gz is an FCIDUMP file.
+2024-12-08 21:55:02,292 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:02,293 - INFO - instance_data_object_uuid b9615d62-11ee-49f7-8df4-df94466b2211 is already in the feature database.  Skipping it!
+2024-12-08 21:55:02,293 - INFO - supporting data file UUID: 7421b0eb-3b7f-42d6-ae6b-6583666b38e2.
+2024-12-08 21:55:02,293 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Fe1_vtz.7421b0eb-3b7f-42d6-ae6b-6583666b38e2.chk.
+2024-12-08 21:55:02,293 - INFO - assuming Fe1_vtz.7421b0eb-3b7f-42d6-ae6b-6583666b38e2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:02,293 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
+2024-12-08 21:55:02,293 - INFO - problem_instance UUID: 3aaf0bb4-b412-4746-922a-c380b4024d00
+2024-12-08 21:55:02,293 - INFO - problem_instance short name: planted_solution_0007
+2024-12-08 21:55:02,293 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-08 21:55:02,293 - INFO - task UUID: d3c058ec-9b13-4a9a-aba0-d3f19091c47b...
+2024-12-08 21:55:02,294 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:02,294 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:02,294 - INFO - number of supporting files: 1
+2024-12-08 21:55:02,294 - INFO - supporting data file UUID: c594d63e-29c7-462a-b385-f70c6d7d8350.
+2024-12-08 21:55:02,294 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz.
+2024-12-08 21:55:02,295 - INFO - assuming fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz is an FCIDUMP file.
+2024-12-08 21:55:02,309 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:02,309 - INFO - instance_data_object_uuid c594d63e-29c7-462a-b385-f70c6d7d8350 is already in the feature database.  Skipping it!
+2024-12-08 21:55:02,309 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
+2024-12-08 21:55:02,309 - INFO - problem_instance UUID: b57eb979-5c09-4974-97b4-5862e109a1ae
+2024-12-08 21:55:02,310 - INFO - problem_instance short name: planted_solution_0008
+2024-12-08 21:55:02,310 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-08 21:55:02,310 - INFO - task UUID: af56de36-35aa-44b9-8eb7-b9c1e8f7d0f3...
+2024-12-08 21:55:02,311 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:02,311 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:02,311 - INFO - number of supporting files: 1
+2024-12-08 21:55:02,311 - INFO - supporting data file UUID: 44060124-8f2d-4a91-80a9-5a29f0f4f716.
+2024-12-08 21:55:02,311 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz.
+2024-12-08 21:55:02,311 - INFO - assuming fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz is an FCIDUMP file.
+2024-12-08 21:55:02,325 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:02,325 - INFO - instance_data_object_uuid 44060124-8f2d-4a91-80a9-5a29f0f4f716 is already in the feature database.  Skipping it!
+2024-12-08 21:55:02,325 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
+2024-12-08 21:55:02,325 - INFO - problem_instance UUID: 8db449b1-265b-4a66-b965-a2b4833a88d1
+2024-12-08 21:55:02,325 - INFO - problem_instance short name: planted_solution_0009
+2024-12-08 21:55:02,326 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-08 21:55:02,326 - INFO - task UUID: 8f373cb0-952d-48c6-a871-8a10e52e7c19...
+2024-12-08 21:55:02,327 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:02,327 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:02,327 - INFO - number of supporting files: 1
+2024-12-08 21:55:02,327 - INFO - supporting data file UUID: bbbbba1c-868c-45a5-b16c-0c17536e83d8.
+2024-12-08 21:55:02,327 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0009.bbbbba1c-868c-45a5-b16c-0c17536e83d8.gz.
+2024-12-08 21:55:02,327 - INFO - assuming fcidump.planted_solution_0009.bbbbba1c-868c-45a5-b16c-0c17536e83d8.gz is an FCIDUMP file.
+2024-12-08 21:55:02,341 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:02,341 - INFO - instance_data_object_uuid bbbbba1c-868c-45a5-b16c-0c17536e83d8 is already in the feature database.  Skipping it!
+2024-12-08 21:55:02,341 - INFO - parsing ../problem_instances/problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json
+2024-12-08 21:55:02,341 - INFO - problem_instance UUID: 6d355019-13aa-41fc-a530-31d5f968ba22
+2024-12-08 21:55:02,341 - INFO - problem_instance short name: li_h_0
+2024-12-08 21:55:02,341 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-08 21:55:02,341 - INFO - task UUID: 92917287-d937-410c-bb70-c1f34224fab7...
+2024-12-08 21:55:02,342 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:02,343 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:02,343 - INFO - number of supporting files: 2
+2024-12-08 21:55:02,343 - INFO - supporting data file UUID: 9c6f0876-5690-4391-a98c-0347d111257e.
+2024-12-08 21:55:02,343 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz.
+2024-12-08 21:55:02,343 - INFO - assuming fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz is an FCIDUMP file.
+2024-12-08 21:55:02,357 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:02,357 - INFO - instance_data_object_uuid 9c6f0876-5690-4391-a98c-0347d111257e is already in the feature database.  Skipping it!
+2024-12-08 21:55:02,357 - INFO - supporting data file UUID: 0be93350-ebd5-4fd0-bbbe-029a7cc7681b.
+2024-12-08 21:55:02,357 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk.
+2024-12-08 21:55:02,357 - INFO - assuming li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:02,357 - INFO - task UUID: 13b4bdcc-1cef-419a-92b1-156febff71d4...
+2024-12-08 21:55:02,358 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:02,359 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:02,359 - INFO - number of supporting files: 2
+2024-12-08 21:55:02,359 - INFO - supporting data file UUID: c21d87dd-9338-4498-8ed6-95b0dacd75b1.
+2024-12-08 21:55:02,359 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVQZ.c21d87dd-9338-4498-8ed6-95b0dacd75b1.gz.
+2024-12-08 21:55:02,359 - INFO - assuming fcidump.li_h_cc-pVQZ.c21d87dd-9338-4498-8ed6-95b0dacd75b1.gz is an FCIDUMP file.
+2024-12-08 21:55:02,372 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:02,373 - INFO - instance_data_object_uuid c21d87dd-9338-4498-8ed6-95b0dacd75b1 is already in the feature database.  Skipping it!
+2024-12-08 21:55:02,373 - INFO - supporting data file UUID: 10693a03-698b-416a-80c0-dd563193c1d4.
+2024-12-08 21:55:02,373 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVQZ.10693a03-698b-416a-80c0-dd563193c1d4.chk.
+2024-12-08 21:55:02,373 - INFO - assuming li_h_cc-pVQZ.10693a03-698b-416a-80c0-dd563193c1d4.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:02,373 - INFO - task UUID: d15db194-aa2d-4de9-8f86-fcffeb82f38b...
+2024-12-08 21:55:02,374 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:02,374 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:02,374 - INFO - number of supporting files: 2
+2024-12-08 21:55:02,374 - INFO - supporting data file UUID: 02d12f52-ff42-4adf-99b9-acada93cb96b.
+2024-12-08 21:55:02,374 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.gz.
+2024-12-08 21:55:02,374 - INFO - assuming fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.gz is an FCIDUMP file.
+2024-12-08 21:55:02,388 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:02,388 - INFO - instance_data_object_uuid 02d12f52-ff42-4adf-99b9-acada93cb96b is already in the feature database.  Skipping it!
+2024-12-08 21:55:02,389 - INFO - supporting data file UUID: 17337d1b-d2a5-4121-bf4a-d7236edd5c05.
+2024-12-08 21:55:02,389 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVTZ.17337d1b-d2a5-4121-bf4a-d7236edd5c05.chk.
+2024-12-08 21:55:02,389 - INFO - assuming li_h_cc-pVTZ.17337d1b-d2a5-4121-bf4a-d7236edd5c05.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:02,389 - INFO - parsing ../problem_instances/problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json
+2024-12-08 21:55:02,389 - INFO - problem_instance UUID: 1d0b8322-24b3-407a-8246-07444bb020be
+2024-12-08 21:55:02,389 - INFO - problem_instance short name: s_o2_0
+2024-12-08 21:55:02,389 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-08 21:55:02,389 - INFO - task UUID: c7cd47fa-1bbd-4859-a0c8-3fd5c287c6db...
+2024-12-08 21:55:02,390 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:02,390 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:02,390 - INFO - number of supporting files: 2
+2024-12-08 21:55:02,390 - INFO - supporting data file UUID: 42f8e26e-4707-41e4-8b0a-c099a8a4145c.
+2024-12-08 21:55:02,390 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.s_o2_cc-pVDZ.42f8e26e-4707-41e4-8b0a-c099a8a4145c.gz.
+2024-12-08 21:55:02,390 - INFO - assuming fcidump.s_o2_cc-pVDZ.42f8e26e-4707-41e4-8b0a-c099a8a4145c.gz is an FCIDUMP file.
+2024-12-08 21:55:02,404 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:02,404 - INFO - instance_data_object_uuid 42f8e26e-4707-41e4-8b0a-c099a8a4145c is already in the feature database.  Skipping it!
+2024-12-08 21:55:02,405 - INFO - supporting data file UUID: 8fff4715-cce7-4f70-8fda-582dc3ce714f.
+2024-12-08 21:55:02,405 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/s_o2_cc-pVDZ.8fff4715-cce7-4f70-8fda-582dc3ce714f.chk.
+2024-12-08 21:55:02,405 - INFO - assuming s_o2_cc-pVDZ.8fff4715-cce7-4f70-8fda-582dc3ce714f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-08 21:55:02,405 - INFO - task UUID: 84243fc5-4284-4393-bb1d-b73bf600eb26...
+2024-12-08 21:55:02,406 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-08 21:55:02,406 - INFO - attempting to process the Hamiltonian...
+2024-12-08 21:55:02,406 - INFO - number of supporting files: 2
+2024-12-08 21:55:02,406 - INFO - supporting data file UUID: 189ad642-9d0f-4d5a-a1b3-1160f515ebf4.
+2024-12-08 21:55:02,406 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.s_o2_cc-pVTZ.189ad642-9d0f-4d5a-a1b3-1160f515ebf4.gz.
+2024-12-08 21:55:02,406 - INFO - assuming fcidump.s_o2_cc-pVTZ.189ad642-9d0f-4d5a-a1b3-1160f515ebf4.gz is an FCIDUMP file.
+2024-12-08 21:55:02,419 - INFO - number of entries in Hamiltonian_features.csv:  208
+2024-12-08 21:55:02,419 - INFO - did NOT find instance_data_object_uuid 189ad642-9d0f-4d5a-a1b3-1160f515ebf4 in database.
+2024-12-08 21:55:02,420 - INFO - Processing instance_data_object_uuid 189ad642-9d0f-4d5a-a1b3-1160f515ebf4 ...
+2024-12-08 21:55:02,420 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.s_o2_cc-pVTZ.189ad642-9d0f-4d5a-a1b3-1160f515ebf4.gz...
+2024-12-08 21:55:02,424 - INFO - Connected (version 2.0, client 0)
+2024-12-08 21:55:02,955 - INFO - Authentication (publickey) successful!
+2024-12-08 21:55:02,970 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-08 21:56:06,547 - INFO - [chan 0] sftp session closed.
+2024-12-08 21:56:06,548 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-08 21:56:06,548 - INFO - decompressing file fcidump.s_o2_cc-pVTZ.189ad642-9d0f-4d5a-a1b3-1160f515ebf4.gz...
+2024-12-08 21:56:09,704 - INFO - this script has been running for 107.83 hours.
+2024-12-08 21:56:09,704 - INFO - ===============================================
+2024-12-08 21:56:09,704 - INFO - calculating Hamiltonian features...
+2024-12-08 21:56:09,704 - INFO - reading data from fcidump.s_o2_cc-pVTZ.189ad642-9d0f-4d5a-a1b3-1160f515ebf4
+2024-12-08 21:56:36,180 - INFO - finished reading FCIDUMP data.
+2024-12-08 21:56:36,180 - INFO - data['NORB']: 94
+2024-12-08 21:56:36,180 - INFO - len(data['H1']): 94
+2024-12-08 21:56:36,180 - INFO - ao2mo.restore...
+2024-12-08 21:56:36,294 - INFO - done.
+2024-12-08 21:56:36,295 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-08 21:56:36,295 - INFO - done.
+2024-12-08 21:56:36,295 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-09 00:56:01,762 - INFO - done.
+2024-12-09 00:56:01,762 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-09 01:05:22,913 - INFO - done.
+2024-12-09 01:05:22,913 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-09 01:06:30,751 - INFO - done.
+2024-12-09 01:06:30,751 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-09 01:06:53,682 - INFO - done.
+2024-12-09 01:06:53,682 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-09 01:06:53,683 - INFO - done.
+2024-12-09 01:06:53,683 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-09 01:06:53,683 - INFO - done.
+2024-12-09 01:06:59,561 - INFO - Hamiltonian features calculation run time (seconds): 11449.856551
+2024-12-09 01:06:59,561 - INFO - wrote df_eigs to file: df_eigs.189ad642-9d0f-4d5a-a1b3-1160f515ebf4.bin
+2024-12-09 01:06:59,561 - INFO - deleting file fcidump.s_o2_cc-pVTZ.189ad642-9d0f-4d5a-a1b3-1160f515ebf4.
+2024-12-09 01:06:59,635 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-09 01:06:59,637 - INFO - this script has been running for 111.01 hours.
+2024-12-09 01:06:59,637 - INFO - supporting data file UUID: f97e0487-8e45-4652-9e7f-911e68fa341b.
+2024-12-09 01:06:59,637 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/s_o2_cc-pVTZ.f97e0487-8e45-4652-9e7f-911e68fa341b.chk.
+2024-12-09 01:06:59,637 - INFO - assuming s_o2_cc-pVTZ.f97e0487-8e45-4652-9e7f-911e68fa341b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:06:59,637 - INFO - parsing ../problem_instances/problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json
+2024-12-09 01:06:59,637 - INFO - problem_instance UUID: f1a6b508-75e8-4afb-9c81-fc61af11b523
+2024-12-09 01:06:59,637 - INFO - problem_instance short name: n2_h4_0
+2024-12-09 01:06:59,637 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:06:59,637 - INFO - task UUID: 828c931b-4d5a-486e-ba26-abb293c1ccef...
+2024-12-09 01:06:59,639 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:06:59,639 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:06:59,639 - INFO - number of supporting files: 2
+2024-12-09 01:06:59,639 - INFO - supporting data file UUID: aba33661-3ce8-4f28-824f-e98244906d94.
+2024-12-09 01:06:59,639 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_h4_cc-pVDZ.aba33661-3ce8-4f28-824f-e98244906d94.gz.
+2024-12-09 01:06:59,639 - INFO - assuming fcidump.n2_h4_cc-pVDZ.aba33661-3ce8-4f28-824f-e98244906d94.gz is an FCIDUMP file.
+2024-12-09 01:06:59,654 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:06:59,654 - INFO - instance_data_object_uuid aba33661-3ce8-4f28-824f-e98244906d94 is already in the feature database.  Skipping it!
+2024-12-09 01:06:59,654 - INFO - supporting data file UUID: 93193d14-3f99-4495-bcf8-e60f9d863904.
+2024-12-09 01:06:59,654 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_h4_cc-pVDZ.93193d14-3f99-4495-bcf8-e60f9d863904.chk.
+2024-12-09 01:06:59,655 - INFO - assuming n2_h4_cc-pVDZ.93193d14-3f99-4495-bcf8-e60f9d863904.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:06:59,655 - INFO - parsing ../problem_instances/problem_instance.cr_dimer.8ed1a800-a4c6-4bff-a6de-cb220554c42f.json
+2024-12-09 01:06:59,655 - INFO - problem_instance UUID: 8ed1a800-a4c6-4bff-a6de-cb220554c42f
+2024-12-09 01:06:59,655 - INFO - problem_instance short name: cr_dimer
+2024-12-09 01:06:59,655 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-09 01:06:59,655 - INFO - task UUID: 9030e9c9-0323-413c-a98e-aba16b180ba7...
+2024-12-09 01:06:59,655 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:06:59,655 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:06:59,655 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:06:59,656 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:06:59,657 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:06:59,657 - INFO - number of supporting files: 1
+2024-12-09 01:06:59,657 - INFO - supporting data file UUID: 3092dd74-660d-4c7a-9d43-16d1436e084b.
+2024-12-09 01:06:59,657 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz.
+2024-12-09 01:06:59,657 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz is an FCIDUMP file.
+2024-12-09 01:06:59,671 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:06:59,671 - INFO - instance_data_object_uuid 3092dd74-660d-4c7a-9d43-16d1436e084b is already in the feature database.  Skipping it!
+2024-12-09 01:06:59,672 - INFO - task UUID: c7c653b0-4440-4a36-a66b-8b81a9a351c7...
+2024-12-09 01:06:59,672 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:06:59,672 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:06:59,672 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:06:59,673 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:06:59,674 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:06:59,674 - INFO - number of supporting files: 1
+2024-12-09 01:06:59,674 - INFO - supporting data file UUID: 96843098-e69d-4d1f-8a88-5b24826f7390.
+2024-12-09 01:06:59,674 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz.
+2024-12-09 01:06:59,674 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz is an FCIDUMP file.
+2024-12-09 01:06:59,688 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:06:59,688 - INFO - instance_data_object_uuid 96843098-e69d-4d1f-8a88-5b24826f7390 is already in the feature database.  Skipping it!
+2024-12-09 01:06:59,689 - INFO - task UUID: 82f35801-6276-4090-a9aa-b821d94708d4...
+2024-12-09 01:06:59,689 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:06:59,689 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:06:59,689 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:06:59,690 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:06:59,691 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:06:59,691 - INFO - number of supporting files: 1
+2024-12-09 01:06:59,691 - INFO - supporting data file UUID: 673dfe91-d90e-4ecd-8560-d6d74de11070.
+2024-12-09 01:06:59,691 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_cc-pvdz-dk_ne_12.673dfe91-d90e-4ecd-8560-d6d74de11070.gz.
+2024-12-09 01:06:59,691 - INFO - assuming FCIDUMP_d_1.68_b_cc-pvdz-dk_ne_12.673dfe91-d90e-4ecd-8560-d6d74de11070.gz is an FCIDUMP file.
+2024-12-09 01:06:59,705 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:06:59,705 - INFO - instance_data_object_uuid 673dfe91-d90e-4ecd-8560-d6d74de11070 is already in the feature database.  Skipping it!
+2024-12-09 01:06:59,705 - INFO - task UUID: 362386c9-f0c2-483e-a64d-52208ab9bbc1...
+2024-12-09 01:06:59,705 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:06:59,705 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:06:59,706 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:06:59,707 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:06:59,707 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:06:59,707 - INFO - number of supporting files: 1
+2024-12-09 01:06:59,707 - INFO - supporting data file UUID: 4412b7d6-86db-4616-9dd2-2c32ee02560f.
+2024-12-09 01:06:59,707 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_cc-pvdz-dk_ne_28.4412b7d6-86db-4616-9dd2-2c32ee02560f.gz.
+2024-12-09 01:06:59,707 - INFO - assuming FCIDUMP_d_1.68_b_cc-pvdz-dk_ne_28.4412b7d6-86db-4616-9dd2-2c32ee02560f.gz is an FCIDUMP file.
+2024-12-09 01:06:59,722 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:06:59,722 - INFO - instance_data_object_uuid 4412b7d6-86db-4616-9dd2-2c32ee02560f is already in the feature database.  Skipping it!
+2024-12-09 01:06:59,722 - INFO - task UUID: 61ad4cfe-b057-4dd8-bd06-ed56347745c1...
+2024-12-09 01:06:59,722 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:06:59,722 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:06:59,722 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:06:59,724 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:06:59,724 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:06:59,724 - INFO - number of supporting files: 1
+2024-12-09 01:06:59,724 - INFO - supporting data file UUID: cdf017c4-7c30-4274-9567-f5e55a6ba857.
+2024-12-09 01:06:59,724 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz.
+2024-12-09 01:06:59,725 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz is an FCIDUMP file.
+2024-12-09 01:06:59,739 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:06:59,739 - INFO - instance_data_object_uuid cdf017c4-7c30-4274-9567-f5e55a6ba857 is already in the feature database.  Skipping it!
+2024-12-09 01:06:59,739 - INFO - task UUID: fc25a232-d249-4e1c-a9ec-360cab33f779...
+2024-12-09 01:06:59,739 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:06:59,740 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:06:59,740 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:06:59,741 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:06:59,741 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:06:59,741 - INFO - number of supporting files: 1
+2024-12-09 01:06:59,741 - INFO - supporting data file UUID: d9341cde-90e8-4d1e-beb2-4e40246d31ce.
+2024-12-09 01:06:59,741 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz.
+2024-12-09 01:06:59,742 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz is an FCIDUMP file.
+2024-12-09 01:06:59,755 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:06:59,756 - INFO - instance_data_object_uuid d9341cde-90e8-4d1e-beb2-4e40246d31ce is already in the feature database.  Skipping it!
+2024-12-09 01:06:59,756 - INFO - task UUID: b99ec02f-b46a-43fe-8a87-1b3286e072d8...
+2024-12-09 01:06:59,756 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:06:59,756 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:06:59,756 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:06:59,757 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:06:59,758 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:06:59,758 - INFO - number of supporting files: 1
+2024-12-09 01:06:59,758 - INFO - supporting data file UUID: 5439a548-153b-4990-be12-f0e33c30fe63.
+2024-12-09 01:06:59,758 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_cc-pvdz-dk_ne_12.5439a548-153b-4990-be12-f0e33c30fe63.gz.
+2024-12-09 01:06:59,758 - INFO - assuming FCIDUMP_d_2.0_b_cc-pvdz-dk_ne_12.5439a548-153b-4990-be12-f0e33c30fe63.gz is an FCIDUMP file.
+2024-12-09 01:06:59,772 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:06:59,773 - INFO - instance_data_object_uuid 5439a548-153b-4990-be12-f0e33c30fe63 is already in the feature database.  Skipping it!
+2024-12-09 01:06:59,773 - INFO - task UUID: 8874bf11-f594-41df-b8a0-d2a7441904a1...
+2024-12-09 01:06:59,773 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:06:59,773 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:06:59,773 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:06:59,774 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:06:59,775 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:06:59,775 - INFO - number of supporting files: 1
+2024-12-09 01:06:59,775 - INFO - supporting data file UUID: e2995852-9911-4021-a82f-5b14ddb2d5c8.
+2024-12-09 01:06:59,775 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_cc-pvdz-dk_ne_28.e2995852-9911-4021-a82f-5b14ddb2d5c8.gz.
+2024-12-09 01:06:59,775 - INFO - assuming FCIDUMP_d_2.0_b_cc-pvdz-dk_ne_28.e2995852-9911-4021-a82f-5b14ddb2d5c8.gz is an FCIDUMP file.
+2024-12-09 01:06:59,789 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:06:59,790 - INFO - instance_data_object_uuid e2995852-9911-4021-a82f-5b14ddb2d5c8 is already in the feature database.  Skipping it!
+2024-12-09 01:06:59,790 - INFO - task UUID: 202e6184-1e7d-4c02-a82a-f588b6abf809...
+2024-12-09 01:06:59,790 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:06:59,790 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:06:59,790 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:06:59,791 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:06:59,792 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:06:59,792 - INFO - number of supporting files: 1
+2024-12-09 01:06:59,792 - INFO - supporting data file UUID: 67acc90d-1a9e-49a7-98a1-8ca643dca272.
+2024-12-09 01:06:59,792 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz.
+2024-12-09 01:06:59,792 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz is an FCIDUMP file.
+2024-12-09 01:06:59,807 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:06:59,807 - INFO - instance_data_object_uuid 67acc90d-1a9e-49a7-98a1-8ca643dca272 is already in the feature database.  Skipping it!
+2024-12-09 01:06:59,807 - INFO - task UUID: 7c8f0a36-cda5-4b33-bb46-4e58a15b37a1...
+2024-12-09 01:06:59,807 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:06:59,807 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:06:59,807 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:06:59,809 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:06:59,809 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:06:59,809 - INFO - number of supporting files: 1
+2024-12-09 01:06:59,809 - INFO - supporting data file UUID: 01d526fb-276e-4369-85d4-66a553a1d02e.
+2024-12-09 01:06:59,809 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz.
+2024-12-09 01:06:59,810 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz is an FCIDUMP file.
+2024-12-09 01:06:59,824 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:06:59,824 - INFO - instance_data_object_uuid 01d526fb-276e-4369-85d4-66a553a1d02e is already in the feature database.  Skipping it!
+2024-12-09 01:06:59,824 - INFO - task UUID: cbab5937-5e2f-4f3f-819e-ede8b66d7238...
+2024-12-09 01:06:59,824 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:06:59,824 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:06:59,824 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:06:59,826 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:06:59,826 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:06:59,826 - INFO - number of supporting files: 1
+2024-12-09 01:06:59,826 - INFO - supporting data file UUID: b0eb2de4-1286-4cfb-8724-e5e4bfc7a4f4.
+2024-12-09 01:06:59,826 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_cc-pvdz-dk_ne_12.b0eb2de4-1286-4cfb-8724-e5e4bfc7a4f4.gz.
+2024-12-09 01:06:59,826 - INFO - assuming FCIDUMP_d_3.0_b_cc-pvdz-dk_ne_12.b0eb2de4-1286-4cfb-8724-e5e4bfc7a4f4.gz is an FCIDUMP file.
+2024-12-09 01:06:59,841 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:06:59,841 - INFO - instance_data_object_uuid b0eb2de4-1286-4cfb-8724-e5e4bfc7a4f4 is already in the feature database.  Skipping it!
+2024-12-09 01:06:59,841 - INFO - task UUID: c28e09e1-5983-42f7-9ecb-b271438ebcc8...
+2024-12-09 01:06:59,841 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:06:59,842 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:06:59,842 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:06:59,843 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:06:59,843 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:06:59,843 - INFO - number of supporting files: 1
+2024-12-09 01:06:59,844 - INFO - supporting data file UUID: 2101e6fa-9fb3-4697-98be-25a4e0de2079.
+2024-12-09 01:06:59,844 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_cc-pvdz-dk_ne_28.2101e6fa-9fb3-4697-98be-25a4e0de2079.gz.
+2024-12-09 01:06:59,844 - INFO - assuming FCIDUMP_d_3.0_b_cc-pvdz-dk_ne_28.2101e6fa-9fb3-4697-98be-25a4e0de2079.gz is an FCIDUMP file.
+2024-12-09 01:06:59,858 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:06:59,858 - INFO - instance_data_object_uuid 2101e6fa-9fb3-4697-98be-25a4e0de2079 is already in the feature database.  Skipping it!
+2024-12-09 01:06:59,859 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
+2024-12-09 01:06:59,859 - INFO - problem_instance UUID: 766ba2da-e72a-4e03-a739-f97269026fc4
+2024-12-09 01:06:59,859 - INFO - problem_instance short name: planted_solution_0011
+2024-12-09 01:06:59,859 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:06:59,859 - INFO - task UUID: 0021e256-8e13-42db-839d-e9155e8af82c...
+2024-12-09 01:06:59,860 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:06:59,860 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:06:59,860 - INFO - number of supporting files: 1
+2024-12-09 01:06:59,860 - INFO - supporting data file UUID: befcf6f0-cfcb-49b7-b661-de48ad8a44c8.
+2024-12-09 01:06:59,860 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz.
+2024-12-09 01:06:59,861 - INFO - assuming fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz is an FCIDUMP file.
+2024-12-09 01:06:59,875 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:06:59,876 - INFO - instance_data_object_uuid befcf6f0-cfcb-49b7-b661-de48ad8a44c8 is already in the feature database.  Skipping it!
+2024-12-09 01:06:59,876 - INFO - parsing ../problem_instances/problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json
+2024-12-09 01:06:59,876 - INFO - problem_instance UUID: 2e61ba35-b6b0-42b5-b3e8-d25bd83145ba
+2024-12-09 01:06:59,876 - INFO - problem_instance short name: p2_0
+2024-12-09 01:06:59,876 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:06:59,876 - INFO - task UUID: 084acde0-d1c7-4721-aa45-acb4832e0998...
+2024-12-09 01:06:59,877 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:06:59,877 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:06:59,877 - INFO - number of supporting files: 2
+2024-12-09 01:06:59,877 - INFO - supporting data file UUID: 7702bafa-2620-4d12-8ec6-e8c6246d385a.
+2024-12-09 01:06:59,878 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz.
+2024-12-09 01:06:59,878 - INFO - assuming fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz is an FCIDUMP file.
+2024-12-09 01:06:59,893 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:06:59,894 - INFO - instance_data_object_uuid 7702bafa-2620-4d12-8ec6-e8c6246d385a is already in the feature database.  Skipping it!
+2024-12-09 01:06:59,894 - INFO - supporting data file UUID: f08ade09-d3e1-469c-8d7f-3a6b8734e06e.
+2024-12-09 01:06:59,894 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk.
+2024-12-09 01:06:59,894 - INFO - assuming p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:06:59,894 - INFO - task UUID: e61df0de-0a97-4204-9fb9-3995c30d7999...
+2024-12-09 01:06:59,895 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:06:59,895 - INFO - number of orbitals:  118
+2024-12-09 01:06:59,896 - INFO - too many orbitals!  we are only considering max_num_orbitals 95.
+2024-12-09 01:06:59,896 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:06:59,896 - INFO - moving on ...
+2024-12-09 01:06:59,896 - INFO - task UUID: 23a06c81-be81-4f88-98ab-9e7030c909ef...
+2024-12-09 01:06:59,897 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:06:59,897 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:06:59,897 - INFO - number of supporting files: 2
+2024-12-09 01:06:59,897 - INFO - supporting data file UUID: 1ffb78a3-162a-43a4-a64c-d1d8fb0bce24.
+2024-12-09 01:06:59,897 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p2_cc-pVTZ.1ffb78a3-162a-43a4-a64c-d1d8fb0bce24.gz.
+2024-12-09 01:06:59,897 - INFO - assuming fcidump.p2_cc-pVTZ.1ffb78a3-162a-43a4-a64c-d1d8fb0bce24.gz is an FCIDUMP file.
+2024-12-09 01:06:59,912 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:06:59,912 - INFO - instance_data_object_uuid 1ffb78a3-162a-43a4-a64c-d1d8fb0bce24 is already in the feature database.  Skipping it!
+2024-12-09 01:06:59,912 - INFO - supporting data file UUID: e7286181-b703-42a7-ad54-2d3a3e741d61.
+2024-12-09 01:06:59,912 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p2_cc-pVTZ.e7286181-b703-42a7-ad54-2d3a3e741d61.chk.
+2024-12-09 01:06:59,912 - INFO - assuming p2_cc-pVTZ.e7286181-b703-42a7-ad54-2d3a3e741d61.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:06:59,912 - INFO - parsing ../problem_instances/problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json
+2024-12-09 01:06:59,912 - INFO - problem_instance UUID: 0b91f99e-8de5-415d-a78e-f80e45d621ca
+2024-12-09 01:06:59,912 - INFO - problem_instance short name: TiO_0
+2024-12-09 01:06:59,913 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:06:59,913 - INFO - task UUID: 84aa9e2d-18e6-4689-9274-28e89ef44080...
+2024-12-09 01:06:59,914 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:06:59,914 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:06:59,914 - INFO - number of supporting files: 2
+2024-12-09 01:06:59,914 - INFO - supporting data file UUID: 98719f34-8ba8-4557-a9fd-b28a84fe7dd1.
+2024-12-09 01:06:59,914 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.TiO_vdz.98719f34-8ba8-4557-a9fd-b28a84fe7dd1.gz.
+2024-12-09 01:06:59,914 - INFO - assuming fcidump.TiO_vdz.98719f34-8ba8-4557-a9fd-b28a84fe7dd1.gz is an FCIDUMP file.
+2024-12-09 01:06:59,929 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:06:59,929 - INFO - instance_data_object_uuid 98719f34-8ba8-4557-a9fd-b28a84fe7dd1 is already in the feature database.  Skipping it!
+2024-12-09 01:06:59,929 - INFO - supporting data file UUID: bee1776c-8031-4f23-a403-4475699e873f.
+2024-12-09 01:06:59,930 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/TiO_vdz.bee1776c-8031-4f23-a403-4475699e873f.chk.
+2024-12-09 01:06:59,930 - INFO - assuming TiO_vdz.bee1776c-8031-4f23-a403-4475699e873f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:06:59,930 - INFO - parsing ../problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-09 01:06:59,930 - INFO - problem_instance UUID: c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7
+2024-12-09 01:06:59,930 - INFO - problem_instance short name: Sc_1
+2024-12-09 01:06:59,930 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:06:59,930 - INFO - task UUID: ca6f7678-0952-4fe4-83fe-c4455a682132...
+2024-12-09 01:06:59,931 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:06:59,931 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:06:59,932 - INFO - number of supporting files: 2
+2024-12-09 01:06:59,932 - INFO - supporting data file UUID: 75228927-fac3-4caf-9e09-1fdfe51098a3.
+2024-12-09 01:06:59,932 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc1_vdz.75228927-fac3-4caf-9e09-1fdfe51098a3.gz.
+2024-12-09 01:06:59,932 - INFO - assuming fcidump.Sc1_vdz.75228927-fac3-4caf-9e09-1fdfe51098a3.gz is an FCIDUMP file.
+2024-12-09 01:06:59,947 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:06:59,947 - INFO - instance_data_object_uuid 75228927-fac3-4caf-9e09-1fdfe51098a3 is already in the feature database.  Skipping it!
+2024-12-09 01:06:59,947 - INFO - supporting data file UUID: 5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.
+2024-12-09 01:06:59,947 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Sc1_vdz.5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.chk.
+2024-12-09 01:06:59,947 - INFO - assuming Sc1_vdz.5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:06:59,947 - INFO - task UUID: 10119019-eea2-45c9-a748-e206780c4235...
+2024-12-09 01:06:59,949 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:06:59,949 - INFO - number of orbitals:  135
+2024-12-09 01:06:59,949 - INFO - too many orbitals!  we are only considering max_num_orbitals 95.
+2024-12-09 01:06:59,949 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:06:59,949 - INFO - moving on ...
+2024-12-09 01:06:59,949 - INFO - task UUID: 78d5e5ba-0b2c-4cfe-92c5-f1c749150015...
+2024-12-09 01:06:59,950 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:06:59,950 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:06:59,950 - INFO - number of supporting files: 2
+2024-12-09 01:06:59,950 - INFO - supporting data file UUID: adfdddd9-6ebe-4661-8bd8-c8810f117a6a.
+2024-12-09 01:06:59,950 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc1_vtz.adfdddd9-6ebe-4661-8bd8-c8810f117a6a.gz.
+2024-12-09 01:06:59,950 - INFO - assuming fcidump.Sc1_vtz.adfdddd9-6ebe-4661-8bd8-c8810f117a6a.gz is an FCIDUMP file.
+2024-12-09 01:06:59,965 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:06:59,965 - INFO - instance_data_object_uuid adfdddd9-6ebe-4661-8bd8-c8810f117a6a is already in the feature database.  Skipping it!
+2024-12-09 01:06:59,965 - INFO - supporting data file UUID: 01a9aae3-1545-469e-8816-eda173836278.
+2024-12-09 01:06:59,965 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Sc1_vtz.01a9aae3-1545-469e-8816-eda173836278.chk.
+2024-12-09 01:06:59,966 - INFO - assuming Sc1_vtz.01a9aae3-1545-469e-8816-eda173836278.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:06:59,966 - INFO - parsing ../problem_instances/problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
+2024-12-09 01:06:59,966 - INFO - problem_instance UUID: 8a3787cc-d3d0-42a8-d9a9-7de2aed45208
+2024-12-09 01:06:59,966 - INFO - problem_instance short name: mo_n2_pincer
+2024-12-09 01:06:59,966 - INFO - contains 16 associated tasks (Hamiltonians).
+2024-12-09 01:06:59,966 - INFO - task UUID: aaae8d93-cb88-41ee-8f11-c70cc9b0d7fb...
+2024-12-09 01:06:59,966 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:06:59,966 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:06:59,966 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:06:59,968 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:06:59,968 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:06:59,968 - INFO - number of supporting files: 1
+2024-12-09 01:06:59,969 - INFO - supporting data file UUID: 4476d0ff-9618-4774-9619-e3f223249cea.
+2024-12-09 01:06:59,969 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.16_ts_1over4a_noncan_0.2_new.4476d0ff-9618-4774-9619-e3f223249cea.gz.
+2024-12-09 01:06:59,969 - INFO - assuming fcidump.16_ts_1over4a_noncan_0.2_new.4476d0ff-9618-4774-9619-e3f223249cea.gz is an FCIDUMP file.
+2024-12-09 01:06:59,985 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:06:59,985 - INFO - instance_data_object_uuid 4476d0ff-9618-4774-9619-e3f223249cea is already in the feature database.  Skipping it!
+2024-12-09 01:06:59,985 - INFO - task UUID: 5547bb48-fac6-4426-91ad-c4853ce421aa...
+2024-12-09 01:06:59,985 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:06:59,985 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:06:59,985 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:06:59,987 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:06:59,987 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:06:59,987 - INFO - number of supporting files: 1
+2024-12-09 01:06:59,987 - INFO - supporting data file UUID: d74d0c01-8507-445b-bec1-f02bafbbfaab.
+2024-12-09 01:06:59,987 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.17_ts_1over4a_noncan_0.2_new.d74d0c01-8507-445b-bec1-f02bafbbfaab.gz.
+2024-12-09 01:06:59,987 - INFO - assuming fcidump.17_ts_1over4a_noncan_0.2_new.d74d0c01-8507-445b-bec1-f02bafbbfaab.gz is an FCIDUMP file.
+2024-12-09 01:07:00,002 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,003 - INFO - instance_data_object_uuid d74d0c01-8507-445b-bec1-f02bafbbfaab is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,003 - INFO - task UUID: db75bf65-181b-40c2-b978-26453437c2b0...
+2024-12-09 01:07:00,003 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:00,003 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:00,003 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:00,004 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,005 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,005 - INFO - number of supporting files: 1
+2024-12-09 01:07:00,005 - INFO - supporting data file UUID: f6516937-6182-4dae-a39c-f94c0d72bf70.
+2024-12-09 01:07:00,005 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.18_I_noncan_0.2_new.f6516937-6182-4dae-a39c-f94c0d72bf70.gz.
+2024-12-09 01:07:00,005 - INFO - assuming fcidump.18_I_noncan_0.2_new.f6516937-6182-4dae-a39c-f94c0d72bf70.gz is an FCIDUMP file.
+2024-12-09 01:07:00,020 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,021 - INFO - instance_data_object_uuid f6516937-6182-4dae-a39c-f94c0d72bf70 is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,021 - INFO - task UUID: ab482d50-9a85-48d9-aa17-83dcbb38614b...
+2024-12-09 01:07:00,021 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:00,021 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:00,021 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:00,022 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,023 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,023 - INFO - number of supporting files: 1
+2024-12-09 01:07:00,023 - INFO - supporting data file UUID: 53abfc75-37a3-440c-a023-6e4cbffecd6a.
+2024-12-09 01:07:00,023 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.19_I_noncan_0.2_new.53abfc75-37a3-440c-a023-6e4cbffecd6a.gz.
+2024-12-09 01:07:00,023 - INFO - assuming fcidump.19_I_noncan_0.2_new.53abfc75-37a3-440c-a023-6e4cbffecd6a.gz is an FCIDUMP file.
+2024-12-09 01:07:00,038 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,039 - INFO - instance_data_object_uuid 53abfc75-37a3-440c-a023-6e4cbffecd6a is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,039 - INFO - task UUID: b628f4be-582f-4f23-96eb-c8b9e0005e4a...
+2024-12-09 01:07:00,039 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:00,039 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:00,039 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:00,040 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,041 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,041 - INFO - number of supporting files: 1
+2024-12-09 01:07:00,041 - INFO - supporting data file UUID: 3527a125-6e74-4df9-a9ac-ebba7d8b84ff.
+2024-12-09 01:07:00,041 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz.
+2024-12-09 01:07:00,041 - INFO - assuming fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz is an FCIDUMP file.
+2024-12-09 01:07:00,056 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,056 - INFO - instance_data_object_uuid 3527a125-6e74-4df9-a9ac-ebba7d8b84ff is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,056 - INFO - task UUID: c436c481-00d1-49ec-8d0e-0a5e83a8df19...
+2024-12-09 01:07:00,056 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:00,056 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:00,056 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:00,058 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,058 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,059 - INFO - number of supporting files: 1
+2024-12-09 01:07:00,059 - INFO - supporting data file UUID: 7fc6d81a-8e1c-436f-ade2-93aed1dfee42.
+2024-12-09 01:07:00,059 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz.
+2024-12-09 01:07:00,059 - INFO - assuming fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz is an FCIDUMP file.
+2024-12-09 01:07:00,074 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,074 - INFO - instance_data_object_uuid 7fc6d81a-8e1c-436f-ade2-93aed1dfee42 is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,074 - INFO - task UUID: 349e9cbe-d675-411f-b6b8-be846c27902c...
+2024-12-09 01:07:00,074 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:00,074 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:00,074 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:00,075 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,076 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,076 - INFO - number of supporting files: 1
+2024-12-09 01:07:00,076 - INFO - supporting data file UUID: 2e1dab84-5b1a-4521-8d36-78117ab88bbd.
+2024-12-09 01:07:00,076 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.22_pc-_noncan_0.2_new.2e1dab84-5b1a-4521-8d36-78117ab88bbd.gz.
+2024-12-09 01:07:00,076 - INFO - assuming fcidump.22_pc-_noncan_0.2_new.2e1dab84-5b1a-4521-8d36-78117ab88bbd.gz is an FCIDUMP file.
+2024-12-09 01:07:00,091 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,092 - INFO - instance_data_object_uuid 2e1dab84-5b1a-4521-8d36-78117ab88bbd is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,092 - INFO - task UUID: 3eccbccf-e84a-44b9-b775-cef772cd84f0...
+2024-12-09 01:07:00,092 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:00,092 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:00,092 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:00,093 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,094 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,094 - INFO - number of supporting files: 1
+2024-12-09 01:07:00,094 - INFO - supporting data file UUID: 21b0efe8-adc7-44c2-ac49-671cc4b4a1ee.
+2024-12-09 01:07:00,094 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.23_pc-_noncan_0.2_new.21b0efe8-adc7-44c2-ac49-671cc4b4a1ee.gz.
+2024-12-09 01:07:00,094 - INFO - assuming fcidump.23_pc-_noncan_0.2_new.21b0efe8-adc7-44c2-ac49-671cc4b4a1ee.gz is an FCIDUMP file.
+2024-12-09 01:07:00,109 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,109 - INFO - instance_data_object_uuid 21b0efe8-adc7-44c2-ac49-671cc4b4a1ee is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,109 - INFO - task UUID: 4c240146-6b8b-4fa5-88e4-41cbd39c8ac3...
+2024-12-09 01:07:00,109 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:00,109 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:00,109 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:00,111 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,111 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,111 - INFO - number of supporting files: 1
+2024-12-09 01:07:00,111 - INFO - supporting data file UUID: b96f67e6-fafe-4ccd-ac6f-67afb52f3835.
+2024-12-09 01:07:00,112 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz.
+2024-12-09 01:07:00,112 - INFO - assuming fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz is an FCIDUMP file.
+2024-12-09 01:07:00,126 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,126 - INFO - instance_data_object_uuid b96f67e6-fafe-4ccd-ac6f-67afb52f3835 is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,127 - INFO - task UUID: c582e543-075c-4fa1-b189-5e7455286d82...
+2024-12-09 01:07:00,127 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:00,127 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:00,127 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:00,128 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,129 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,129 - INFO - number of supporting files: 1
+2024-12-09 01:07:00,129 - INFO - supporting data file UUID: 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.
+2024-12-09 01:07:00,129 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz.
+2024-12-09 01:07:00,129 - INFO - assuming fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz is an FCIDUMP file.
+2024-12-09 01:07:00,145 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,145 - INFO - instance_data_object_uuid 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4 is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,145 - INFO - task UUID: 3fa3940d-8a68-44ae-9223-7346404651e6...
+2024-12-09 01:07:00,145 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:00,145 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:00,145 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:00,147 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,147 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,147 - INFO - number of supporting files: 1
+2024-12-09 01:07:00,148 - INFO - supporting data file UUID: bed1771c-394c-44e6-93e3-ca41732326d2.
+2024-12-09 01:07:00,148 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz.
+2024-12-09 01:07:00,148 - INFO - assuming fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz is an FCIDUMP file.
+2024-12-09 01:07:00,164 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,164 - INFO - instance_data_object_uuid bed1771c-394c-44e6-93e3-ca41732326d2 is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,164 - INFO - task UUID: eadd62e9-ee3d-4193-94de-7735a529edce...
+2024-12-09 01:07:00,164 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:00,164 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:00,164 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:00,166 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,166 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,167 - INFO - number of supporting files: 1
+2024-12-09 01:07:00,167 - INFO - supporting data file UUID: 98016425-092d-41a4-b397-9b4b237c582a.
+2024-12-09 01:07:00,167 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz.
+2024-12-09 01:07:00,167 - INFO - assuming fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz is an FCIDUMP file.
+2024-12-09 01:07:00,182 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,182 - INFO - instance_data_object_uuid 98016425-092d-41a4-b397-9b4b237c582a is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,182 - INFO - task UUID: b900c4a3-fe87-4df7-96b7-2767ccdc1d56...
+2024-12-09 01:07:00,182 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:00,182 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:00,183 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:00,184 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,184 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,185 - INFO - number of supporting files: 1
+2024-12-09 01:07:00,185 - INFO - supporting data file UUID: e03635b0-a537-4a58-9f3e-c7114715e47d.
+2024-12-09 01:07:00,185 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz.
+2024-12-09 01:07:00,185 - INFO - assuming fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz is an FCIDUMP file.
+2024-12-09 01:07:00,202 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,202 - INFO - instance_data_object_uuid e03635b0-a537-4a58-9f3e-c7114715e47d is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,202 - INFO - task UUID: 7fc4c1d7-3469-40a3-9cd8-4354b6acf01d...
+2024-12-09 01:07:00,202 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:00,202 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:00,202 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:00,204 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,204 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,204 - INFO - number of supporting files: 1
+2024-12-09 01:07:00,204 - INFO - supporting data file UUID: f7797f63-30ab-40e0-8ca6-042c9aa932b4.
+2024-12-09 01:07:00,204 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz.
+2024-12-09 01:07:00,204 - INFO - assuming fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz is an FCIDUMP file.
+2024-12-09 01:07:00,220 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,221 - INFO - instance_data_object_uuid f7797f63-30ab-40e0-8ca6-042c9aa932b4 is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,221 - INFO - task UUID: 09b81c3d-aee1-4bc3-98ce-a72da477b108...
+2024-12-09 01:07:00,221 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:00,221 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:00,221 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:00,222 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,223 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,223 - INFO - number of supporting files: 1
+2024-12-09 01:07:00,223 - INFO - supporting data file UUID: e701d53e-63fe-47f1-b727-39457c9207e6.
+2024-12-09 01:07:00,223 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz.
+2024-12-09 01:07:00,223 - INFO - assuming fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz is an FCIDUMP file.
+2024-12-09 01:07:00,238 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,238 - INFO - instance_data_object_uuid e701d53e-63fe-47f1-b727-39457c9207e6 is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,238 - INFO - task UUID: 87d59f7c-e397-42dc-aa6e-00200d8697aa...
+2024-12-09 01:07:00,238 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:00,238 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:00,239 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:00,240 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,240 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,240 - INFO - number of supporting files: 1
+2024-12-09 01:07:00,240 - INFO - supporting data file UUID: 21abd0b3-b2cb-4a8a-812e-a8706542f429.
+2024-12-09 01:07:00,240 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz.
+2024-12-09 01:07:00,241 - INFO - assuming fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz is an FCIDUMP file.
+2024-12-09 01:07:00,255 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,256 - INFO - instance_data_object_uuid 21abd0b3-b2cb-4a8a-812e-a8706542f429 is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,256 - INFO - parsing ../problem_instances/problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json
+2024-12-09 01:07:00,256 - INFO - problem_instance UUID: f90280cc-c860-4ff1-a9ec-4841cec989f7
+2024-12-09 01:07:00,256 - INFO - problem_instance short name: c_s_0
+2024-12-09 01:07:00,256 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:00,256 - INFO - task UUID: 886855d3-f1a7-4004-a736-417360e81d0a...
+2024-12-09 01:07:00,257 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,258 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,258 - INFO - number of supporting files: 2
+2024-12-09 01:07:00,258 - INFO - supporting data file UUID: 1c5f7390-3d26-4730-addd-b0fbd7591169.
+2024-12-09 01:07:00,258 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz.
+2024-12-09 01:07:00,258 - INFO - assuming fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz is an FCIDUMP file.
+2024-12-09 01:07:00,272 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,273 - INFO - instance_data_object_uuid 1c5f7390-3d26-4730-addd-b0fbd7591169 is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,273 - INFO - supporting data file UUID: 402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.
+2024-12-09 01:07:00,273 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk.
+2024-12-09 01:07:00,273 - INFO - assuming c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:00,273 - INFO - task UUID: 57830810-1133-4c19-9a19-30183dd86a9f...
+2024-12-09 01:07:00,274 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,274 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,274 - INFO - number of supporting files: 2
+2024-12-09 01:07:00,274 - INFO - supporting data file UUID: f895f408-4aa7-47e2-a903-c26b963b399e.
+2024-12-09 01:07:00,274 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVTZ.f895f408-4aa7-47e2-a903-c26b963b399e.gz.
+2024-12-09 01:07:00,275 - INFO - assuming fcidump.c_s_cc-pVTZ.f895f408-4aa7-47e2-a903-c26b963b399e.gz is an FCIDUMP file.
+2024-12-09 01:07:00,289 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,290 - INFO - instance_data_object_uuid f895f408-4aa7-47e2-a903-c26b963b399e is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,290 - INFO - supporting data file UUID: 3e7f8c2d-ae2e-446c-99ff-3366d03c24d5.
+2024-12-09 01:07:00,290 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_s_cc-pVTZ.3e7f8c2d-ae2e-446c-99ff-3366d03c24d5.chk.
+2024-12-09 01:07:00,290 - INFO - assuming c_s_cc-pVTZ.3e7f8c2d-ae2e-446c-99ff-3366d03c24d5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:00,290 - INFO - parsing ../problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json
+2024-12-09 01:07:00,290 - INFO - problem_instance UUID: 7ca1486c-06a5-47c1-b8ab-eab491ffc68b
+2024-12-09 01:07:00,290 - INFO - problem_instance short name: c_h2_singlet_0
+2024-12-09 01:07:00,290 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:00,290 - INFO - task UUID: 5f0ac7ac-1dcc-46a6-bfa0-6e76c73a0bdd...
+2024-12-09 01:07:00,291 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,291 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,292 - INFO - number of supporting files: 2
+2024-12-09 01:07:00,292 - INFO - supporting data file UUID: 290cfb48-dbdd-4915-bbaf-b0bc69fa070c.
+2024-12-09 01:07:00,292 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz.
+2024-12-09 01:07:00,292 - INFO - assuming fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz is an FCIDUMP file.
+2024-12-09 01:07:00,307 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,307 - INFO - instance_data_object_uuid 290cfb48-dbdd-4915-bbaf-b0bc69fa070c is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,307 - INFO - supporting data file UUID: c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.
+2024-12-09 01:07:00,307 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk.
+2024-12-09 01:07:00,307 - INFO - assuming c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:00,308 - INFO - task UUID: 6a16e45d-545d-4827-9617-3c83fb323a97...
+2024-12-09 01:07:00,309 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,309 - INFO - number of orbitals:  115
+2024-12-09 01:07:00,309 - INFO - too many orbitals!  we are only considering max_num_orbitals 100.
+2024-12-09 01:07:00,309 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:00,309 - INFO - moving on ...
+2024-12-09 01:07:00,309 - INFO - task UUID: 8fa0ddcf-9b98-4144-8250-522f38c28b02...
+2024-12-09 01:07:00,311 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,311 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,311 - INFO - number of supporting files: 2
+2024-12-09 01:07:00,311 - INFO - supporting data file UUID: 59fca8b4-25f4-44f7-b961-34d6a4037051.
+2024-12-09 01:07:00,311 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVTZ.59fca8b4-25f4-44f7-b961-34d6a4037051.gz.
+2024-12-09 01:07:00,311 - INFO - assuming fcidump.c_h2_singlet_cc-pVTZ.59fca8b4-25f4-44f7-b961-34d6a4037051.gz is an FCIDUMP file.
+2024-12-09 01:07:00,326 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,327 - INFO - instance_data_object_uuid 59fca8b4-25f4-44f7-b961-34d6a4037051 is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,327 - INFO - supporting data file UUID: 3accd35c-ae52-4f9b-9a98-a9069b1768d3.
+2024-12-09 01:07:00,327 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVTZ.3accd35c-ae52-4f9b-9a98-a9069b1768d3.chk.
+2024-12-09 01:07:00,327 - INFO - assuming c_h2_singlet_cc-pVTZ.3accd35c-ae52-4f9b-9a98-a9069b1768d3.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:00,327 - INFO - parsing ../problem_instances/problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json
+2024-12-09 01:07:00,327 - INFO - problem_instance UUID: e3e78b41-577d-4536-a63f-7e968eeb6493
+2024-12-09 01:07:00,327 - INFO - problem_instance short name: f2_0
+2024-12-09 01:07:00,327 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:00,327 - INFO - task UUID: 94fc2317-29af-43a1-aaec-dade9850ca27...
+2024-12-09 01:07:00,328 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,328 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,328 - INFO - number of supporting files: 2
+2024-12-09 01:07:00,329 - INFO - supporting data file UUID: ac269a87-2bc4-458e-8f4a-64f524c77044.
+2024-12-09 01:07:00,329 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz.
+2024-12-09 01:07:00,329 - INFO - assuming fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz is an FCIDUMP file.
+2024-12-09 01:07:00,343 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,343 - INFO - instance_data_object_uuid ac269a87-2bc4-458e-8f4a-64f524c77044 is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,344 - INFO - supporting data file UUID: 6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.
+2024-12-09 01:07:00,344 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk.
+2024-12-09 01:07:00,344 - INFO - assuming f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:00,344 - INFO - task UUID: fa8e83f2-cec5-4609-9b77-d713608a6b53...
+2024-12-09 01:07:00,345 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,345 - INFO - number of orbitals:  110
+2024-12-09 01:07:00,345 - INFO - too many orbitals!  we are only considering max_num_orbitals 100.
+2024-12-09 01:07:00,345 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:00,345 - INFO - moving on ...
+2024-12-09 01:07:00,345 - INFO - task UUID: 3fb371ad-c738-40ae-b9ae-80e5bce8f2ac...
+2024-12-09 01:07:00,346 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,346 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,346 - INFO - number of supporting files: 2
+2024-12-09 01:07:00,346 - INFO - supporting data file UUID: 3c3967d4-17c1-4947-9465-b9223b01e694.
+2024-12-09 01:07:00,346 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVTZ.3c3967d4-17c1-4947-9465-b9223b01e694.gz.
+2024-12-09 01:07:00,347 - INFO - assuming fcidump.f2_cc-pVTZ.3c3967d4-17c1-4947-9465-b9223b01e694.gz is an FCIDUMP file.
+2024-12-09 01:07:00,362 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,362 - INFO - instance_data_object_uuid 3c3967d4-17c1-4947-9465-b9223b01e694 is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,362 - INFO - supporting data file UUID: 8627efa5-5412-4e91-9cd0-2a582c3c7c20.
+2024-12-09 01:07:00,362 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVTZ.8627efa5-5412-4e91-9cd0-2a582c3c7c20.chk.
+2024-12-09 01:07:00,362 - INFO - assuming f2_cc-pVTZ.8627efa5-5412-4e91-9cd0-2a582c3c7c20.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:00,362 - INFO - parsing ../problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-09 01:07:00,362 - INFO - problem_instance UUID: 7437abf0-1394-47ce-9218-d181f1732112
+2024-12-09 01:07:00,362 - INFO - problem_instance short name: ScO_0
+2024-12-09 01:07:00,362 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:00,362 - INFO - task UUID: 9fa4fc3a-b0b9-4eaa-99ee-0469ae5a511d...
+2024-12-09 01:07:00,363 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,364 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,364 - INFO - number of supporting files: 2
+2024-12-09 01:07:00,364 - INFO - supporting data file UUID: 987498ce-5b91-4df6-924c-82d4841c17c2.
+2024-12-09 01:07:00,364 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.ScO_vdz.987498ce-5b91-4df6-924c-82d4841c17c2.gz.
+2024-12-09 01:07:00,364 - INFO - assuming fcidump.ScO_vdz.987498ce-5b91-4df6-924c-82d4841c17c2.gz is an FCIDUMP file.
+2024-12-09 01:07:00,379 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,379 - INFO - instance_data_object_uuid 987498ce-5b91-4df6-924c-82d4841c17c2 is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,379 - INFO - supporting data file UUID: 249d53eb-a925-4b2b-92eb-5a7b05c39069.
+2024-12-09 01:07:00,379 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/ScO_vdz.249d53eb-a925-4b2b-92eb-5a7b05c39069.chk.
+2024-12-09 01:07:00,380 - INFO - assuming ScO_vdz.249d53eb-a925-4b2b-92eb-5a7b05c39069.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:00,380 - INFO - parsing ../problem_instances/problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json
+2024-12-09 01:07:00,380 - INFO - problem_instance UUID: f1a6b508-75e8-4afb-9c81-fc61af11b523
+2024-12-09 01:07:00,380 - INFO - problem_instance short name: n2_h4_0
+2024-12-09 01:07:00,380 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:00,380 - INFO - task UUID: 828c931b-4d5a-486e-ba26-abb293c1ccef...
+2024-12-09 01:07:00,381 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,381 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,381 - INFO - number of supporting files: 2
+2024-12-09 01:07:00,381 - INFO - supporting data file UUID: aba33661-3ce8-4f28-824f-e98244906d94.
+2024-12-09 01:07:00,381 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_h4_cc-pVDZ.aba33661-3ce8-4f28-824f-e98244906d94.gz.
+2024-12-09 01:07:00,382 - INFO - assuming fcidump.n2_h4_cc-pVDZ.aba33661-3ce8-4f28-824f-e98244906d94.gz is an FCIDUMP file.
+2024-12-09 01:07:00,396 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,397 - INFO - instance_data_object_uuid aba33661-3ce8-4f28-824f-e98244906d94 is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,397 - INFO - supporting data file UUID: 93193d14-3f99-4495-bcf8-e60f9d863904.
+2024-12-09 01:07:00,397 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_h4_cc-pVDZ.93193d14-3f99-4495-bcf8-e60f9d863904.chk.
+2024-12-09 01:07:00,397 - INFO - assuming n2_h4_cc-pVDZ.93193d14-3f99-4495-bcf8-e60f9d863904.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:00,397 - INFO - parsing ../problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json
+2024-12-09 01:07:00,397 - INFO - problem_instance UUID: a0a07bfe-aac2-4d61-9425-009953899b3b
+2024-12-09 01:07:00,397 - INFO - problem_instance short name: si_h2_singlet_0
+2024-12-09 01:07:00,398 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:00,398 - INFO - task UUID: 240f7830-f4e1-4301-b0af-ab8936851796...
+2024-12-09 01:07:00,399 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,399 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,399 - INFO - number of supporting files: 2
+2024-12-09 01:07:00,399 - INFO - supporting data file UUID: 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.
+2024-12-09 01:07:00,399 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz.
+2024-12-09 01:07:00,399 - INFO - assuming fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz is an FCIDUMP file.
+2024-12-09 01:07:00,414 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,415 - INFO - instance_data_object_uuid 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,415 - INFO - supporting data file UUID: d08c3329-01e1-46ce-b57b-25dfe315271e.
+2024-12-09 01:07:00,415 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk.
+2024-12-09 01:07:00,415 - INFO - assuming si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:00,415 - INFO - task UUID: 50de76ad-110a-4c09-836a-64cc60c87f9a...
+2024-12-09 01:07:00,416 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,416 - INFO - number of orbitals:  119
+2024-12-09 01:07:00,416 - INFO - too many orbitals!  we are only considering max_num_orbitals 100.
+2024-12-09 01:07:00,416 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:00,416 - INFO - moving on ...
+2024-12-09 01:07:00,416 - INFO - task UUID: 5e1dcd34-1373-4f34-b9df-d738a8cf4db6...
+2024-12-09 01:07:00,418 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,418 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,418 - INFO - number of supporting files: 2
+2024-12-09 01:07:00,418 - INFO - supporting data file UUID: 0534fd24-c760-462e-b288-c3ea9fe721c8.
+2024-12-09 01:07:00,418 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVTZ.0534fd24-c760-462e-b288-c3ea9fe721c8.gz.
+2024-12-09 01:07:00,418 - INFO - assuming fcidump.si_h2_singlet_cc-pVTZ.0534fd24-c760-462e-b288-c3ea9fe721c8.gz is an FCIDUMP file.
+2024-12-09 01:07:00,433 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,433 - INFO - instance_data_object_uuid 0534fd24-c760-462e-b288-c3ea9fe721c8 is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,433 - INFO - supporting data file UUID: fd38acc2-879f-4343-9948-f08f6e83f44c.
+2024-12-09 01:07:00,433 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVTZ.fd38acc2-879f-4343-9948-f08f6e83f44c.chk.
+2024-12-09 01:07:00,434 - INFO - assuming si_h2_singlet_cc-pVTZ.fd38acc2-879f-4343-9948-f08f6e83f44c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:00,434 - INFO - parsing ../problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json
+2024-12-09 01:07:00,434 - INFO - problem_instance UUID: 19cada59-64cc-466c-8809-782a4f574dcc
+2024-12-09 01:07:00,434 - INFO - problem_instance short name: be_0
+2024-12-09 01:07:00,434 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:00,434 - INFO - task UUID: 3fb92ecd-bcbc-43dd-9f29-aa56ea646b75...
+2024-12-09 01:07:00,435 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,436 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,436 - INFO - number of supporting files: 2
+2024-12-09 01:07:00,436 - INFO - supporting data file UUID: cc2b3628-dc13-4a95-8765-37211a995068.
+2024-12-09 01:07:00,436 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz.
+2024-12-09 01:07:00,436 - INFO - assuming fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz is an FCIDUMP file.
+2024-12-09 01:07:00,450 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,451 - INFO - instance_data_object_uuid cc2b3628-dc13-4a95-8765-37211a995068 is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,451 - INFO - supporting data file UUID: 79b642b0-4c36-4be3-813f-815ff5d4b99b.
+2024-12-09 01:07:00,451 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk.
+2024-12-09 01:07:00,451 - INFO - assuming be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:00,451 - INFO - task UUID: afdc2f74-eb52-41ae-b72a-30e5a4c07013...
+2024-12-09 01:07:00,452 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,452 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,452 - INFO - number of supporting files: 2
+2024-12-09 01:07:00,452 - INFO - supporting data file UUID: f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.
+2024-12-09 01:07:00,452 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVQZ.f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.gz.
+2024-12-09 01:07:00,453 - INFO - assuming fcidump.be_cc-pVQZ.f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.gz is an FCIDUMP file.
+2024-12-09 01:07:00,467 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,468 - INFO - instance_data_object_uuid f9afcdc1-ce5c-40dd-ae18-0afc933da5bb is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,468 - INFO - supporting data file UUID: 26c5cd51-33c9-4c10-969e-07daa488861d.
+2024-12-09 01:07:00,468 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVQZ.26c5cd51-33c9-4c10-969e-07daa488861d.chk.
+2024-12-09 01:07:00,468 - INFO - assuming be_cc-pVQZ.26c5cd51-33c9-4c10-969e-07daa488861d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:00,468 - INFO - task UUID: 543e2ed4-a12d-495b-a246-1e4d905ad4a3...
+2024-12-09 01:07:00,469 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,469 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,470 - INFO - number of supporting files: 2
+2024-12-09 01:07:00,470 - INFO - supporting data file UUID: fdc83bd0-c9bd-47da-abee-99b743b36494.
+2024-12-09 01:07:00,470 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz.
+2024-12-09 01:07:00,470 - INFO - assuming fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz is an FCIDUMP file.
+2024-12-09 01:07:00,485 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,485 - INFO - instance_data_object_uuid fdc83bd0-c9bd-47da-abee-99b743b36494 is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,485 - INFO - supporting data file UUID: fedfefb8-56ab-4bf5-8607-fe3950fd5962.
+2024-12-09 01:07:00,485 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk.
+2024-12-09 01:07:00,485 - INFO - assuming be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:00,485 - INFO - parsing ../problem_instances/problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
+2024-12-09 01:07:00,485 - INFO - problem_instance UUID: 7213642b-5f16-48be-d5e5-2bc42ebb8526
+2024-12-09 01:07:00,485 - INFO - problem_instance short name: ru_mono
+2024-12-09 01:07:00,486 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-09 01:07:00,486 - INFO - task UUID: 5509795a-90ce-45d6-b03d-db956a5da5b2...
+2024-12-09 01:07:00,486 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:00,486 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:00,486 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:00,487 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,488 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,488 - INFO - number of supporting files: 1
+2024-12-09 01:07:00,488 - INFO - supporting data file UUID: cb60079d-5a30-4e3a-89d5-dbe95822df5e.
+2024-12-09 01:07:00,488 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz.
+2024-12-09 01:07:00,488 - INFO - assuming fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz is an FCIDUMP file.
+2024-12-09 01:07:00,503 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,504 - INFO - instance_data_object_uuid cb60079d-5a30-4e3a-89d5-dbe95822df5e is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,504 - INFO - task UUID: bc3520b5-bf25-4a43-892c-8d7e9a690fe2...
+2024-12-09 01:07:00,504 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:00,504 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:00,504 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:00,505 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,506 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,506 - INFO - number of supporting files: 1
+2024-12-09 01:07:00,506 - INFO - supporting data file UUID: 4811297e-a8df-4150-9d4d-376fd0c6e9cd.
+2024-12-09 01:07:00,506 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz.
+2024-12-09 01:07:00,506 - INFO - assuming fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz is an FCIDUMP file.
+2024-12-09 01:07:00,522 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,522 - INFO - instance_data_object_uuid 4811297e-a8df-4150-9d4d-376fd0c6e9cd is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,523 - INFO - task UUID: d937e005-3688-4138-9465-426798087395...
+2024-12-09 01:07:00,523 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:00,523 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:00,523 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:00,524 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,525 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,525 - INFO - number of supporting files: 1
+2024-12-09 01:07:00,525 - INFO - supporting data file UUID: 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.
+2024-12-09 01:07:00,525 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz.
+2024-12-09 01:07:00,525 - INFO - assuming fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz is an FCIDUMP file.
+2024-12-09 01:07:00,540 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,541 - INFO - instance_data_object_uuid 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,541 - INFO - task UUID: ace55695-1ca9-4153-8fd4-55ed6658cf8c...
+2024-12-09 01:07:00,541 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:00,541 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:00,541 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:00,543 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,543 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,544 - INFO - number of supporting files: 1
+2024-12-09 01:07:00,544 - INFO - supporting data file UUID: a2417602-4e97-4395-b3f0-1e29262c8053.
+2024-12-09 01:07:00,544 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz.
+2024-12-09 01:07:00,544 - INFO - assuming fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz is an FCIDUMP file.
+2024-12-09 01:07:00,559 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,559 - INFO - instance_data_object_uuid a2417602-4e97-4395-b3f0-1e29262c8053 is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,559 - INFO - task UUID: dab492c3-27fe-4ac3-8c98-de2563caf66c...
+2024-12-09 01:07:00,559 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:00,559 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:00,559 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:00,560 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,561 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,561 - INFO - number of supporting files: 1
+2024-12-09 01:07:00,561 - INFO - supporting data file UUID: 51f7d629-9a0e-4688-8562-59a5f0c0a404.
+2024-12-09 01:07:00,561 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz.
+2024-12-09 01:07:00,561 - INFO - assuming fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz is an FCIDUMP file.
+2024-12-09 01:07:00,576 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,576 - INFO - instance_data_object_uuid 51f7d629-9a0e-4688-8562-59a5f0c0a404 is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,576 - INFO - task UUID: a475af8e-cb0b-4533-906d-a6b8eda313e7...
+2024-12-09 01:07:00,576 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:00,577 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:00,577 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:00,578 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,579 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,579 - INFO - number of supporting files: 1
+2024-12-09 01:07:00,579 - INFO - supporting data file UUID: 7be1766a-b3f7-4779-9a69-f4358645831b.
+2024-12-09 01:07:00,579 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz.
+2024-12-09 01:07:00,579 - INFO - assuming fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz is an FCIDUMP file.
+2024-12-09 01:07:00,594 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,594 - INFO - instance_data_object_uuid 7be1766a-b3f7-4779-9a69-f4358645831b is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,594 - INFO - parsing ../problem_instances/problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json
+2024-12-09 01:07:00,595 - INFO - problem_instance UUID: 1c3155e0-3679-4eff-bed0-57a1082672c3
+2024-12-09 01:07:00,595 - INFO - problem_instance short name: c_o_0
+2024-12-09 01:07:00,595 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:00,595 - INFO - task UUID: 02588640-a5ae-48e6-b28b-f6759886ab70...
+2024-12-09 01:07:00,596 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,597 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,597 - INFO - number of supporting files: 2
+2024-12-09 01:07:00,597 - INFO - supporting data file UUID: 5de3dbbd-1d79-45c9-ac75-4140ae123baa.
+2024-12-09 01:07:00,597 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz.
+2024-12-09 01:07:00,597 - INFO - assuming fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz is an FCIDUMP file.
+2024-12-09 01:07:00,613 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,614 - INFO - instance_data_object_uuid 5de3dbbd-1d79-45c9-ac75-4140ae123baa is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,614 - INFO - supporting data file UUID: b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.
+2024-12-09 01:07:00,614 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk.
+2024-12-09 01:07:00,614 - INFO - assuming c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:00,614 - INFO - task UUID: 7ea61c79-c0e5-453b-8fd0-b176cb8821a7...
+2024-12-09 01:07:00,616 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,616 - INFO - number of orbitals:  110
+2024-12-09 01:07:00,616 - INFO - too many orbitals!  we are only considering max_num_orbitals 100.
+2024-12-09 01:07:00,616 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:00,616 - INFO - moving on ...
+2024-12-09 01:07:00,616 - INFO - task UUID: a92f6594-5ccc-4385-9cb5-8c21b4407dcf...
+2024-12-09 01:07:00,617 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,617 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,618 - INFO - number of supporting files: 2
+2024-12-09 01:07:00,618 - INFO - supporting data file UUID: 2b749f51-9ea9-41c4-9f67-e9c8334478c4.
+2024-12-09 01:07:00,618 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVTZ.2b749f51-9ea9-41c4-9f67-e9c8334478c4.gz.
+2024-12-09 01:07:00,618 - INFO - assuming fcidump.c_o_cc-pVTZ.2b749f51-9ea9-41c4-9f67-e9c8334478c4.gz is an FCIDUMP file.
+2024-12-09 01:07:00,635 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,636 - INFO - instance_data_object_uuid 2b749f51-9ea9-41c4-9f67-e9c8334478c4 is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,636 - INFO - supporting data file UUID: 362780fa-e430-4477-abe0-cef3e01f4bc8.
+2024-12-09 01:07:00,636 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVTZ.362780fa-e430-4477-abe0-cef3e01f4bc8.chk.
+2024-12-09 01:07:00,636 - INFO - assuming c_o_cc-pVTZ.362780fa-e430-4477-abe0-cef3e01f4bc8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:00,636 - INFO - parsing ../problem_instances/problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json
+2024-12-09 01:07:00,636 - INFO - problem_instance UUID: 892e3341-7186-44c6-9a1a-20f270ddc8b8
+2024-12-09 01:07:00,636 - INFO - problem_instance short name: h_f_0
+2024-12-09 01:07:00,636 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:00,636 - INFO - task UUID: b59bd259-4941-4cec-bca5-e2795c35d8e0...
+2024-12-09 01:07:00,637 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,638 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,638 - INFO - number of supporting files: 2
+2024-12-09 01:07:00,638 - INFO - supporting data file UUID: b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.
+2024-12-09 01:07:00,638 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz.
+2024-12-09 01:07:00,638 - INFO - assuming fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz is an FCIDUMP file.
+2024-12-09 01:07:00,652 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,653 - INFO - instance_data_object_uuid b93a2eeb-79c3-4f98-8919-f5e0aaedcea7 is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,653 - INFO - supporting data file UUID: 3bb657ac-2131-4ee7-9859-9e4ff876245a.
+2024-12-09 01:07:00,653 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk.
+2024-12-09 01:07:00,653 - INFO - assuming h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:00,653 - INFO - task UUID: 9e3c577f-a25d-42f5-a809-61dfb63a52de...
+2024-12-09 01:07:00,654 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,654 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,655 - INFO - number of supporting files: 2
+2024-12-09 01:07:00,655 - INFO - supporting data file UUID: ff2ff7dd-2eb8-4565-a59e-76a47db07fbc.
+2024-12-09 01:07:00,655 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVQZ.ff2ff7dd-2eb8-4565-a59e-76a47db07fbc.gz.
+2024-12-09 01:07:00,655 - INFO - assuming fcidump.h_f_cc-pVQZ.ff2ff7dd-2eb8-4565-a59e-76a47db07fbc.gz is an FCIDUMP file.
+2024-12-09 01:07:00,670 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,670 - INFO - instance_data_object_uuid ff2ff7dd-2eb8-4565-a59e-76a47db07fbc is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,670 - INFO - supporting data file UUID: ddc246a3-9770-4542-8cfd-74afbff4e7a0.
+2024-12-09 01:07:00,670 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVQZ.ddc246a3-9770-4542-8cfd-74afbff4e7a0.chk.
+2024-12-09 01:07:00,670 - INFO - assuming h_f_cc-pVQZ.ddc246a3-9770-4542-8cfd-74afbff4e7a0.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:00,671 - INFO - task UUID: daa86ad6-bda9-4d47-a50d-4ec34801bd82...
+2024-12-09 01:07:00,672 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,672 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,672 - INFO - number of supporting files: 2
+2024-12-09 01:07:00,672 - INFO - supporting data file UUID: 819ffa8e-51ee-4e78-aa07-17686d7a9488.
+2024-12-09 01:07:00,672 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.gz.
+2024-12-09 01:07:00,672 - INFO - assuming fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.gz is an FCIDUMP file.
+2024-12-09 01:07:00,688 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,688 - INFO - instance_data_object_uuid 819ffa8e-51ee-4e78-aa07-17686d7a9488 is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,689 - INFO - supporting data file UUID: 7369a736-b751-4ace-a057-7f6a07194ffa.
+2024-12-09 01:07:00,689 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVTZ.7369a736-b751-4ace-a057-7f6a07194ffa.chk.
+2024-12-09 01:07:00,689 - INFO - assuming h_f_cc-pVTZ.7369a736-b751-4ace-a057-7f6a07194ffa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:00,689 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
+2024-12-09 01:07:00,689 - INFO - problem_instance UUID: a37c86c0-1937-4f05-83ab-08a5fd104b7e
+2024-12-09 01:07:00,689 - INFO - problem_instance short name: planted_solution_0003
+2024-12-09 01:07:00,689 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:00,689 - INFO - task UUID: 472bbfb1-c081-4df6-b966-32ce1194ab8c...
+2024-12-09 01:07:00,690 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,690 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,691 - INFO - number of supporting files: 1
+2024-12-09 01:07:00,691 - INFO - supporting data file UUID: efddd28a-383d-4929-9335-22e54ba2ffbe.
+2024-12-09 01:07:00,691 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz.
+2024-12-09 01:07:00,691 - INFO - assuming fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz is an FCIDUMP file.
+2024-12-09 01:07:00,706 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,706 - INFO - instance_data_object_uuid efddd28a-383d-4929-9335-22e54ba2ffbe is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,706 - INFO - parsing ../problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json
+2024-12-09 01:07:00,706 - INFO - problem_instance UUID: 3f141f05-532b-478d-b38a-2ae07baadc88
+2024-12-09 01:07:00,706 - INFO - problem_instance short name: na_cl_0
+2024-12-09 01:07:00,707 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:00,707 - INFO - task UUID: da831b60-89ce-4c01-96f9-c9f8a4512aab...
+2024-12-09 01:07:00,708 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,708 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,708 - INFO - number of supporting files: 2
+2024-12-09 01:07:00,708 - INFO - supporting data file UUID: cd31956d-bef5-4112-9959-510170644e72.
+2024-12-09 01:07:00,708 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz.
+2024-12-09 01:07:00,708 - INFO - assuming fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz is an FCIDUMP file.
+2024-12-09 01:07:00,723 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,723 - INFO - instance_data_object_uuid cd31956d-bef5-4112-9959-510170644e72 is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,723 - INFO - supporting data file UUID: 54f78447-2f62-48c7-a584-037808c4e08c.
+2024-12-09 01:07:00,723 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk.
+2024-12-09 01:07:00,723 - INFO - assuming na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:00,723 - INFO - task UUID: a2f9649f-0f47-4a5d-a6a7-b0bebc848797...
+2024-12-09 01:07:00,725 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,725 - INFO - number of orbitals:  118
+2024-12-09 01:07:00,725 - INFO - too many orbitals!  we are only considering max_num_orbitals 100.
+2024-12-09 01:07:00,725 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:00,725 - INFO - moving on ...
+2024-12-09 01:07:00,725 - INFO - task UUID: 01ec60f7-d38a-4c33-a498-659a388e10ee...
+2024-12-09 01:07:00,726 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,726 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,726 - INFO - number of supporting files: 2
+2024-12-09 01:07:00,726 - INFO - supporting data file UUID: 444f3f27-904b-463f-b2f2-c92686c9637d.
+2024-12-09 01:07:00,726 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na_cl_cc-pVTZ.444f3f27-904b-463f-b2f2-c92686c9637d.gz.
+2024-12-09 01:07:00,726 - INFO - assuming fcidump.na_cl_cc-pVTZ.444f3f27-904b-463f-b2f2-c92686c9637d.gz is an FCIDUMP file.
+2024-12-09 01:07:00,741 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,741 - INFO - instance_data_object_uuid 444f3f27-904b-463f-b2f2-c92686c9637d is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,742 - INFO - supporting data file UUID: 0a9b8f1f-bdb0-4fd4-b9c5-724d4783d7af.
+2024-12-09 01:07:00,742 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na_cl_cc-pVTZ.0a9b8f1f-bdb0-4fd4-b9c5-724d4783d7af.chk.
+2024-12-09 01:07:00,742 - INFO - assuming na_cl_cc-pVTZ.0a9b8f1f-bdb0-4fd4-b9c5-724d4783d7af.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:00,742 - INFO - parsing ../problem_instances/problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json
+2024-12-09 01:07:00,742 - INFO - problem_instance UUID: 3301a356-21a9-472b-8021-f02f4d2c9eec
+2024-12-09 01:07:00,742 - INFO - problem_instance short name: li2_0
+2024-12-09 01:07:00,742 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:00,742 - INFO - task UUID: e7d3b8bd-ff6c-44f6-8a9e-b9b75396cee0...
+2024-12-09 01:07:00,743 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,743 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,744 - INFO - number of supporting files: 2
+2024-12-09 01:07:00,744 - INFO - supporting data file UUID: 243670ee-2d2e-4d90-abc1-16938a04a80b.
+2024-12-09 01:07:00,744 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz.
+2024-12-09 01:07:00,744 - INFO - assuming fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz is an FCIDUMP file.
+2024-12-09 01:07:00,758 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,759 - INFO - instance_data_object_uuid 243670ee-2d2e-4d90-abc1-16938a04a80b is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,759 - INFO - supporting data file UUID: 948cb44e-e229-4be7-ba48-8ee73e042a6a.
+2024-12-09 01:07:00,759 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk.
+2024-12-09 01:07:00,759 - INFO - assuming li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:00,759 - INFO - task UUID: aaa24a30-ade6-44a6-b6aa-51bf54c31eef...
+2024-12-09 01:07:00,760 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,760 - INFO - number of orbitals:  110
+2024-12-09 01:07:00,760 - INFO - too many orbitals!  we are only considering max_num_orbitals 100.
+2024-12-09 01:07:00,760 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:00,760 - INFO - moving on ...
+2024-12-09 01:07:00,760 - INFO - task UUID: 410cd417-988a-4f7f-99ad-93dda7eacdcb...
+2024-12-09 01:07:00,761 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,762 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,762 - INFO - number of supporting files: 2
+2024-12-09 01:07:00,762 - INFO - supporting data file UUID: 26d2547c-96a4-400d-9528-9987ae6699b2.
+2024-12-09 01:07:00,762 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVTZ.26d2547c-96a4-400d-9528-9987ae6699b2.gz.
+2024-12-09 01:07:00,762 - INFO - assuming fcidump.li2_cc-pVTZ.26d2547c-96a4-400d-9528-9987ae6699b2.gz is an FCIDUMP file.
+2024-12-09 01:07:00,776 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,777 - INFO - instance_data_object_uuid 26d2547c-96a4-400d-9528-9987ae6699b2 is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,777 - INFO - supporting data file UUID: e51ca409-0d43-4958-b89d-b0a3906c91d5.
+2024-12-09 01:07:00,777 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVTZ.e51ca409-0d43-4958-b89d-b0a3906c91d5.chk.
+2024-12-09 01:07:00,777 - INFO - assuming li2_cc-pVTZ.e51ca409-0d43-4958-b89d-b0a3906c91d5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:00,777 - INFO - parsing ../problem_instances/problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
+2024-12-09 01:07:00,777 - INFO - problem_instance UUID: cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8
+2024-12-09 01:07:00,777 - INFO - problem_instance short name: mn_mono
+2024-12-09 01:07:00,777 - INFO - contains 8 associated tasks (Hamiltonians).
+2024-12-09 01:07:00,777 - INFO - task UUID: de3ea361-c2d3-4ab6-add4-ccd43cea6aa8...
+2024-12-09 01:07:00,777 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:00,777 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:00,777 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:00,779 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,779 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,779 - INFO - number of supporting files: 1
+2024-12-09 01:07:00,779 - INFO - supporting data file UUID: 68af0b80-3d27-4aba-84f9-bcdd30a9255b.
+2024-12-09 01:07:00,779 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz.
+2024-12-09 01:07:00,779 - INFO - assuming fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz is an FCIDUMP file.
+2024-12-09 01:07:00,794 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,795 - INFO - instance_data_object_uuid 68af0b80-3d27-4aba-84f9-bcdd30a9255b is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,795 - INFO - task UUID: 6c39d3a7-c71a-4049-a8c7-3a3a4b61d8da...
+2024-12-09 01:07:00,795 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:00,795 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:00,795 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:00,796 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,797 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,797 - INFO - number of supporting files: 1
+2024-12-09 01:07:00,797 - INFO - supporting data file UUID: 28a7820f-63fe-4920-aeec-a7ffe7e55d83.
+2024-12-09 01:07:00,797 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz.
+2024-12-09 01:07:00,797 - INFO - assuming fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz is an FCIDUMP file.
+2024-12-09 01:07:00,811 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,812 - INFO - instance_data_object_uuid 28a7820f-63fe-4920-aeec-a7ffe7e55d83 is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,812 - INFO - task UUID: 1ade03f3-06b1-4e95-b271-fea5a6343829...
+2024-12-09 01:07:00,812 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:00,812 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:00,812 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:00,813 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,814 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,814 - INFO - number of supporting files: 1
+2024-12-09 01:07:00,814 - INFO - supporting data file UUID: f738fcd6-7ddc-4d70-8ff9-4019e3718b04.
+2024-12-09 01:07:00,814 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz.
+2024-12-09 01:07:00,814 - INFO - assuming fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz is an FCIDUMP file.
+2024-12-09 01:07:00,829 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,829 - INFO - instance_data_object_uuid f738fcd6-7ddc-4d70-8ff9-4019e3718b04 is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,829 - INFO - task UUID: ff0da1e2-2c76-4589-aefa-c13bb1a1ef8f...
+2024-12-09 01:07:00,829 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:00,829 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:00,830 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:00,831 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,831 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,831 - INFO - number of supporting files: 1
+2024-12-09 01:07:00,832 - INFO - supporting data file UUID: 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.
+2024-12-09 01:07:00,832 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz.
+2024-12-09 01:07:00,832 - INFO - assuming fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz is an FCIDUMP file.
+2024-12-09 01:07:00,846 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,847 - INFO - instance_data_object_uuid 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,847 - INFO - task UUID: a9c90f98-6557-44d2-9ca0-0c9122f4080c...
+2024-12-09 01:07:00,847 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:00,847 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:00,847 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:00,848 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,849 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,849 - INFO - number of supporting files: 1
+2024-12-09 01:07:00,849 - INFO - supporting data file UUID: 027490ba-34f9-4340-89ab-27fd110d2821.
+2024-12-09 01:07:00,849 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz.
+2024-12-09 01:07:00,849 - INFO - assuming fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz is an FCIDUMP file.
+2024-12-09 01:07:00,864 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,864 - INFO - instance_data_object_uuid 027490ba-34f9-4340-89ab-27fd110d2821 is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,864 - INFO - task UUID: a16168e2-98cd-430d-a180-84f64b4d5e75...
+2024-12-09 01:07:00,864 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:00,865 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:00,865 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:00,866 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,867 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,867 - INFO - number of supporting files: 1
+2024-12-09 01:07:00,867 - INFO - supporting data file UUID: bae2da57-6a69-483e-95bc-b77f72ebfba8.
+2024-12-09 01:07:00,867 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz.
+2024-12-09 01:07:00,867 - INFO - assuming fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz is an FCIDUMP file.
+2024-12-09 01:07:00,883 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,883 - INFO - instance_data_object_uuid bae2da57-6a69-483e-95bc-b77f72ebfba8 is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,883 - INFO - task UUID: 590c2f0b-964b-4d09-96ad-101a9be59cab...
+2024-12-09 01:07:00,883 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:00,883 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:00,883 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:00,884 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,885 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,885 - INFO - number of supporting files: 1
+2024-12-09 01:07:00,885 - INFO - supporting data file UUID: 72343006-774e-4192-b481-fa840ed25573.
+2024-12-09 01:07:00,885 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz.
+2024-12-09 01:07:00,885 - INFO - assuming fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz is an FCIDUMP file.
+2024-12-09 01:07:00,900 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,901 - INFO - instance_data_object_uuid 72343006-774e-4192-b481-fa840ed25573 is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,901 - INFO - task UUID: 6e617348-d0b3-4b6d-9923-ea54ba5cf751...
+2024-12-09 01:07:00,901 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:00,901 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:00,901 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:00,902 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,903 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,903 - INFO - number of supporting files: 1
+2024-12-09 01:07:00,903 - INFO - supporting data file UUID: ea55abec-8253-445d-85fa-914948b5e5a5.
+2024-12-09 01:07:00,903 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz.
+2024-12-09 01:07:00,903 - INFO - assuming fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz is an FCIDUMP file.
+2024-12-09 01:07:00,919 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,919 - INFO - instance_data_object_uuid ea55abec-8253-445d-85fa-914948b5e5a5 is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,919 - INFO - parsing ../problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json
+2024-12-09 01:07:00,920 - INFO - problem_instance UUID: 0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57
+2024-12-09 01:07:00,920 - INFO - problem_instance short name: p_h3_0
+2024-12-09 01:07:00,920 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:00,920 - INFO - task UUID: af399f2b-a4f8-4fec-aca2-7c126ed989a5...
+2024-12-09 01:07:00,921 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,921 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,921 - INFO - number of supporting files: 2
+2024-12-09 01:07:00,921 - INFO - supporting data file UUID: 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.
+2024-12-09 01:07:00,921 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz.
+2024-12-09 01:07:00,922 - INFO - assuming fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz is an FCIDUMP file.
+2024-12-09 01:07:00,937 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,938 - INFO - instance_data_object_uuid 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1 is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,938 - INFO - supporting data file UUID: e7dafb07-2975-4414-9924-2f8037778aee.
+2024-12-09 01:07:00,938 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk.
+2024-12-09 01:07:00,938 - INFO - assuming p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:00,938 - INFO - task UUID: 819ff18a-5aad-46df-83ef-bd209e44936b...
+2024-12-09 01:07:00,939 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,939 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,939 - INFO - number of supporting files: 2
+2024-12-09 01:07:00,939 - INFO - supporting data file UUID: 2b73f8d0-08fe-4cca-9e8a-cda5d21f4761.
+2024-12-09 01:07:00,939 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p_h3_cc-pVTZ.2b73f8d0-08fe-4cca-9e8a-cda5d21f4761.gz.
+2024-12-09 01:07:00,940 - INFO - assuming fcidump.p_h3_cc-pVTZ.2b73f8d0-08fe-4cca-9e8a-cda5d21f4761.gz is an FCIDUMP file.
+2024-12-09 01:07:00,956 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,956 - INFO - instance_data_object_uuid 2b73f8d0-08fe-4cca-9e8a-cda5d21f4761 is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,956 - INFO - supporting data file UUID: b8c794eb-a077-4227-9777-80462e7beefd.
+2024-12-09 01:07:00,956 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p_h3_cc-pVTZ.b8c794eb-a077-4227-9777-80462e7beefd.chk.
+2024-12-09 01:07:00,956 - INFO - assuming p_h3_cc-pVTZ.b8c794eb-a077-4227-9777-80462e7beefd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:00,956 - INFO - parsing ../problem_instances/problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json
+2024-12-09 01:07:00,956 - INFO - problem_instance UUID: 127cfea5-8a7d-45a0-9012-949816a0b8d9
+2024-12-09 01:07:00,956 - INFO - problem_instance short name: n_h3_0
+2024-12-09 01:07:00,957 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:00,957 - INFO - task UUID: 77c3a92c-066c-4043-a4a1-5e8324014d0b...
+2024-12-09 01:07:00,958 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,958 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,958 - INFO - number of supporting files: 2
+2024-12-09 01:07:00,958 - INFO - supporting data file UUID: 9820e181-088a-4b00-8a14-8cafb952ccdd.
+2024-12-09 01:07:00,958 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz.
+2024-12-09 01:07:00,958 - INFO - assuming fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz is an FCIDUMP file.
+2024-12-09 01:07:00,973 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,973 - INFO - instance_data_object_uuid 9820e181-088a-4b00-8a14-8cafb952ccdd is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,973 - INFO - supporting data file UUID: e3cda046-ae0d-47d9-b012-7f1e5f632f71.
+2024-12-09 01:07:00,973 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk.
+2024-12-09 01:07:00,973 - INFO - assuming n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:00,973 - INFO - task UUID: 1094e868-f84e-403b-9b54-50802b1cdb60...
+2024-12-09 01:07:00,974 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,975 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,975 - INFO - number of supporting files: 2
+2024-12-09 01:07:00,975 - INFO - supporting data file UUID: 3b423f54-aa64-4331-a59b-d6c37de1fbb6.
+2024-12-09 01:07:00,975 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n_h3_cc-pVTZ.3b423f54-aa64-4331-a59b-d6c37de1fbb6.gz.
+2024-12-09 01:07:00,975 - INFO - assuming fcidump.n_h3_cc-pVTZ.3b423f54-aa64-4331-a59b-d6c37de1fbb6.gz is an FCIDUMP file.
+2024-12-09 01:07:00,990 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:00,990 - INFO - instance_data_object_uuid 3b423f54-aa64-4331-a59b-d6c37de1fbb6 is already in the feature database.  Skipping it!
+2024-12-09 01:07:00,991 - INFO - supporting data file UUID: 15125674-abf8-4db2-9db6-9d293b677584.
+2024-12-09 01:07:00,991 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n_h3_cc-pVTZ.15125674-abf8-4db2-9db6-9d293b677584.chk.
+2024-12-09 01:07:00,991 - INFO - assuming n_h3_cc-pVTZ.15125674-abf8-4db2-9db6-9d293b677584.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:00,991 - INFO - parsing ../problem_instances/problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json
+2024-12-09 01:07:00,991 - INFO - problem_instance UUID: 0b91f99e-8de5-415d-a78e-f80e45d621ca
+2024-12-09 01:07:00,991 - INFO - problem_instance short name: TiO_0
+2024-12-09 01:07:00,991 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:00,991 - INFO - task UUID: 84aa9e2d-18e6-4689-9274-28e89ef44080...
+2024-12-09 01:07:00,992 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:00,992 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:00,992 - INFO - number of supporting files: 2
+2024-12-09 01:07:00,992 - INFO - supporting data file UUID: 98719f34-8ba8-4557-a9fd-b28a84fe7dd1.
+2024-12-09 01:07:00,992 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.TiO_vdz.98719f34-8ba8-4557-a9fd-b28a84fe7dd1.gz.
+2024-12-09 01:07:00,993 - INFO - assuming fcidump.TiO_vdz.98719f34-8ba8-4557-a9fd-b28a84fe7dd1.gz is an FCIDUMP file.
+2024-12-09 01:07:01,007 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,008 - INFO - instance_data_object_uuid 98719f34-8ba8-4557-a9fd-b28a84fe7dd1 is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,008 - INFO - supporting data file UUID: bee1776c-8031-4f23-a403-4475699e873f.
+2024-12-09 01:07:01,008 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/TiO_vdz.bee1776c-8031-4f23-a403-4475699e873f.chk.
+2024-12-09 01:07:01,008 - INFO - assuming TiO_vdz.bee1776c-8031-4f23-a403-4475699e873f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:01,008 - INFO - parsing ../problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json
+2024-12-09 01:07:01,008 - INFO - problem_instance UUID: edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76
+2024-12-09 01:07:01,008 - INFO - problem_instance short name: na2_0
+2024-12-09 01:07:01,008 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:01,008 - INFO - task UUID: 4fb7e994-8e7a-4acd-86d4-bb52db824cfc...
+2024-12-09 01:07:01,010 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,010 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,010 - INFO - number of supporting files: 2
+2024-12-09 01:07:01,010 - INFO - supporting data file UUID: 4ceb8edc-937e-4cb6-9e42-51b6760b2557.
+2024-12-09 01:07:01,010 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz.
+2024-12-09 01:07:01,010 - INFO - assuming fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz is an FCIDUMP file.
+2024-12-09 01:07:01,025 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,025 - INFO - instance_data_object_uuid 4ceb8edc-937e-4cb6-9e42-51b6760b2557 is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,025 - INFO - supporting data file UUID: 2014a3d7-1779-4d85-810f-ab908557987f.
+2024-12-09 01:07:01,025 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk.
+2024-12-09 01:07:01,025 - INFO - assuming na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:01,025 - INFO - task UUID: f96de7fe-5c88-4083-8c48-72bc094cccfd...
+2024-12-09 01:07:01,026 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,027 - INFO - number of orbitals:  118
+2024-12-09 01:07:01,027 - INFO - too many orbitals!  we are only considering max_num_orbitals 100.
+2024-12-09 01:07:01,027 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:01,027 - INFO - moving on ...
+2024-12-09 01:07:01,027 - INFO - task UUID: 620e9ff4-07bf-4767-9237-d39aa659b8e5...
+2024-12-09 01:07:01,028 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,029 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,029 - INFO - number of supporting files: 2
+2024-12-09 01:07:01,029 - INFO - supporting data file UUID: c288da42-cf53-4437-a310-24bf3e35e008.
+2024-12-09 01:07:01,029 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na2_cc-pVTZ.c288da42-cf53-4437-a310-24bf3e35e008.gz.
+2024-12-09 01:07:01,029 - INFO - assuming fcidump.na2_cc-pVTZ.c288da42-cf53-4437-a310-24bf3e35e008.gz is an FCIDUMP file.
+2024-12-09 01:07:01,046 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,046 - INFO - instance_data_object_uuid c288da42-cf53-4437-a310-24bf3e35e008 is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,046 - INFO - supporting data file UUID: 74e99e36-315d-4e29-a4c9-2ae0b1c932d6.
+2024-12-09 01:07:01,046 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na2_cc-pVTZ.74e99e36-315d-4e29-a4c9-2ae0b1c932d6.chk.
+2024-12-09 01:07:01,047 - INFO - assuming na2_cc-pVTZ.74e99e36-315d-4e29-a4c9-2ae0b1c932d6.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:01,047 - INFO - parsing ../problem_instances/problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json
+2024-12-09 01:07:01,047 - INFO - problem_instance UUID: d5c7ab73-dfc1-499e-9027-601476004107
+2024-12-09 01:07:01,047 - INFO - problem_instance short name: Cu_1
+2024-12-09 01:07:01,047 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:01,047 - INFO - task UUID: 5f5fee92-5821-4d38-a54a-d204660f205f...
+2024-12-09 01:07:01,048 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,048 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,048 - INFO - number of supporting files: 2
+2024-12-09 01:07:01,048 - INFO - supporting data file UUID: 6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.
+2024-12-09 01:07:01,048 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu1_vdz.6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.gz.
+2024-12-09 01:07:01,048 - INFO - assuming fcidump.Cu1_vdz.6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.gz is an FCIDUMP file.
+2024-12-09 01:07:01,063 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,064 - INFO - instance_data_object_uuid 6facf2d4-6cb3-49b6-8b66-3bd21c1461ec is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,064 - INFO - supporting data file UUID: 36737c9f-2f69-4963-91a1-daf7a2a3fcfd.
+2024-12-09 01:07:01,064 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cu1_vdz.36737c9f-2f69-4963-91a1-daf7a2a3fcfd.chk.
+2024-12-09 01:07:01,064 - INFO - assuming Cu1_vdz.36737c9f-2f69-4963-91a1-daf7a2a3fcfd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:01,064 - INFO - task UUID: 1c7f5399-8982-4daf-81a5-7cef4e4588cc...
+2024-12-09 01:07:01,065 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,065 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,066 - INFO - number of supporting files: 2
+2024-12-09 01:07:01,066 - INFO - supporting data file UUID: 68952c71-d281-40fa-bcd2-cb0352f70a89.
+2024-12-09 01:07:01,066 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu1_vtz.68952c71-d281-40fa-bcd2-cb0352f70a89.gz.
+2024-12-09 01:07:01,066 - INFO - assuming fcidump.Cu1_vtz.68952c71-d281-40fa-bcd2-cb0352f70a89.gz is an FCIDUMP file.
+2024-12-09 01:07:01,081 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,081 - INFO - instance_data_object_uuid 68952c71-d281-40fa-bcd2-cb0352f70a89 is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,081 - INFO - supporting data file UUID: d9bbc858-2cef-43ee-896f-c9059d2b13b5.
+2024-12-09 01:07:01,081 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cu1_vtz.d9bbc858-2cef-43ee-896f-c9059d2b13b5.chk.
+2024-12-09 01:07:01,082 - INFO - assuming Cu1_vtz.d9bbc858-2cef-43ee-896f-c9059d2b13b5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:01,082 - INFO - parsing ../problem_instances/problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json
+2024-12-09 01:07:01,082 - INFO - problem_instance UUID: 2140edd4-8eb3-4270-b753-278334998e3d
+2024-12-09 01:07:01,082 - INFO - problem_instance short name: CrO_0
+2024-12-09 01:07:01,082 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:01,082 - INFO - task UUID: e0101b06-dfd6-4caa-8580-a9815b225204...
+2024-12-09 01:07:01,084 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,084 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,084 - INFO - number of supporting files: 2
+2024-12-09 01:07:01,084 - INFO - supporting data file UUID: b9a18106-c719-4d0c-af12-30ded772eb55.
+2024-12-09 01:07:01,084 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.CrO_vdz.b9a18106-c719-4d0c-af12-30ded772eb55.gz.
+2024-12-09 01:07:01,084 - INFO - assuming fcidump.CrO_vdz.b9a18106-c719-4d0c-af12-30ded772eb55.gz is an FCIDUMP file.
+2024-12-09 01:07:01,099 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,100 - INFO - instance_data_object_uuid b9a18106-c719-4d0c-af12-30ded772eb55 is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,100 - INFO - supporting data file UUID: 59764ee7-250e-4e06-89c7-e9cdc5850196.
+2024-12-09 01:07:01,100 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/CrO_vdz.59764ee7-250e-4e06-89c7-e9cdc5850196.chk.
+2024-12-09 01:07:01,100 - INFO - assuming CrO_vdz.59764ee7-250e-4e06-89c7-e9cdc5850196.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:01,100 - INFO - parsing ../problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-09 01:07:01,100 - INFO - problem_instance UUID: 0e393c20-3915-42b9-a8aa-29bf53548269
+2024-12-09 01:07:01,100 - INFO - problem_instance short name: cl2_0
+2024-12-09 01:07:01,100 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:01,100 - INFO - task UUID: c01649e2-8c5c-4827-a037-1ede2159e558...
+2024-12-09 01:07:01,101 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,102 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,102 - INFO - number of supporting files: 2
+2024-12-09 01:07:01,102 - INFO - supporting data file UUID: 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.
+2024-12-09 01:07:01,102 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz.
+2024-12-09 01:07:01,102 - INFO - assuming fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz is an FCIDUMP file.
+2024-12-09 01:07:01,116 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,116 - INFO - instance_data_object_uuid 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52 is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,116 - INFO - supporting data file UUID: 5277b7f4-854c-45a4-a98e-95db9b40c071.
+2024-12-09 01:07:01,116 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk.
+2024-12-09 01:07:01,117 - INFO - assuming cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:01,117 - INFO - task UUID: 214bb702-d7bc-4141-8cf3-f6979ba0f67a...
+2024-12-09 01:07:01,118 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,118 - INFO - number of orbitals:  118
+2024-12-09 01:07:01,118 - INFO - too many orbitals!  we are only considering max_num_orbitals 100.
+2024-12-09 01:07:01,118 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:01,118 - INFO - moving on ...
+2024-12-09 01:07:01,118 - INFO - task UUID: 35e4c771-0f4f-4413-b42f-132f1e606cb0...
+2024-12-09 01:07:01,119 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,119 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,119 - INFO - number of supporting files: 2
+2024-12-09 01:07:01,119 - INFO - supporting data file UUID: 781d0704-7a95-4183-9c50-cbdbd976884a.
+2024-12-09 01:07:01,119 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVTZ.781d0704-7a95-4183-9c50-cbdbd976884a.gz.
+2024-12-09 01:07:01,119 - INFO - assuming fcidump.cl2_cc-pVTZ.781d0704-7a95-4183-9c50-cbdbd976884a.gz is an FCIDUMP file.
+2024-12-09 01:07:01,135 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,135 - INFO - instance_data_object_uuid 781d0704-7a95-4183-9c50-cbdbd976884a is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,135 - INFO - supporting data file UUID: 27d1c1c2-cd2f-4637-bb4c-b1535dff60a5.
+2024-12-09 01:07:01,135 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/cl2_cc-pVTZ.27d1c1c2-cd2f-4637-bb4c-b1535dff60a5.chk.
+2024-12-09 01:07:01,135 - INFO - assuming cl2_cc-pVTZ.27d1c1c2-cd2f-4637-bb4c-b1535dff60a5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:01,135 - INFO - parsing ../problem_instances/problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json
+2024-12-09 01:07:01,136 - INFO - problem_instance UUID: 13c7144d-047e-4431-8d02-0b1d14c0526b
+2024-12-09 01:07:01,136 - INFO - problem_instance short name: si_h4_0
+2024-12-09 01:07:01,136 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:01,136 - INFO - task UUID: 2eaee11d-c1a0-4d2b-b29b-a38e658572f2...
+2024-12-09 01:07:01,137 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,137 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,137 - INFO - number of supporting files: 2
+2024-12-09 01:07:01,137 - INFO - supporting data file UUID: c37edb04-5163-4d5c-a54e-df5887f0d82e.
+2024-12-09 01:07:01,137 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz.
+2024-12-09 01:07:01,137 - INFO - assuming fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz is an FCIDUMP file.
+2024-12-09 01:07:01,152 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,152 - INFO - instance_data_object_uuid c37edb04-5163-4d5c-a54e-df5887f0d82e is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,152 - INFO - supporting data file UUID: de9aba1e-5c4d-4372-8895-d1495c7af8fa.
+2024-12-09 01:07:01,152 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk.
+2024-12-09 01:07:01,152 - INFO - assuming si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:01,152 - INFO - task UUID: 6ca72d49-425b-43f3-96e7-4067bacd0596...
+2024-12-09 01:07:01,154 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,154 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,154 - INFO - number of supporting files: 2
+2024-12-09 01:07:01,154 - INFO - supporting data file UUID: e709c0b6-d851-47d2-b72a-f4da8479a772.
+2024-12-09 01:07:01,154 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h4_cc-pVTZ.e709c0b6-d851-47d2-b72a-f4da8479a772.gz.
+2024-12-09 01:07:01,154 - INFO - assuming fcidump.si_h4_cc-pVTZ.e709c0b6-d851-47d2-b72a-f4da8479a772.gz is an FCIDUMP file.
+2024-12-09 01:07:01,169 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,169 - INFO - instance_data_object_uuid e709c0b6-d851-47d2-b72a-f4da8479a772 is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,169 - INFO - supporting data file UUID: 10435f0a-a736-4c87-957b-f7a1183b2eca.
+2024-12-09 01:07:01,169 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h4_cc-pVTZ.10435f0a-a736-4c87-957b-f7a1183b2eca.chk.
+2024-12-09 01:07:01,169 - INFO - assuming si_h4_cc-pVTZ.10435f0a-a736-4c87-957b-f7a1183b2eca.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:01,169 - INFO - parsing ../problem_instances/problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json
+2024-12-09 01:07:01,170 - INFO - problem_instance UUID: 586ce6a9-1876-459e-9b6c-be8bb1c4d1a5
+2024-12-09 01:07:01,170 - INFO - problem_instance short name: h_cl_0
+2024-12-09 01:07:01,170 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:01,170 - INFO - task UUID: fa3bc2a8-8067-4088-909a-2ddfa655ebfb...
+2024-12-09 01:07:01,171 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,171 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,171 - INFO - number of supporting files: 2
+2024-12-09 01:07:01,171 - INFO - supporting data file UUID: 5373214f-f344-4bdb-8840-5acf3b4c07c2.
+2024-12-09 01:07:01,171 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz.
+2024-12-09 01:07:01,171 - INFO - assuming fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz is an FCIDUMP file.
+2024-12-09 01:07:01,186 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,186 - INFO - instance_data_object_uuid 5373214f-f344-4bdb-8840-5acf3b4c07c2 is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,186 - INFO - supporting data file UUID: 9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.
+2024-12-09 01:07:01,186 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk.
+2024-12-09 01:07:01,186 - INFO - assuming h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:01,186 - INFO - task UUID: 8f39fc4f-91dc-4f67-ab5c-00e8ffc866c4...
+2024-12-09 01:07:01,188 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,188 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,188 - INFO - number of supporting files: 2
+2024-12-09 01:07:01,188 - INFO - supporting data file UUID: 1235d3d0-2c41-4036-909c-807ed3c89d96.
+2024-12-09 01:07:01,188 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVQZ.1235d3d0-2c41-4036-909c-807ed3c89d96.gz.
+2024-12-09 01:07:01,188 - INFO - assuming fcidump.h_cl_cc-pVQZ.1235d3d0-2c41-4036-909c-807ed3c89d96.gz is an FCIDUMP file.
+2024-12-09 01:07:01,204 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,205 - INFO - instance_data_object_uuid 1235d3d0-2c41-4036-909c-807ed3c89d96 is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,205 - INFO - supporting data file UUID: bb5112e8-2e25-44c8-b20c-55f6a6f5a9e5.
+2024-12-09 01:07:01,205 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVQZ.bb5112e8-2e25-44c8-b20c-55f6a6f5a9e5.chk.
+2024-12-09 01:07:01,205 - INFO - assuming h_cl_cc-pVQZ.bb5112e8-2e25-44c8-b20c-55f6a6f5a9e5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:01,205 - INFO - task UUID: f0637f33-3c53-4f01-8cf7-cfd9c6f39a51...
+2024-12-09 01:07:01,206 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,207 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,207 - INFO - number of supporting files: 2
+2024-12-09 01:07:01,207 - INFO - supporting data file UUID: 9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.
+2024-12-09 01:07:01,207 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVTZ.9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.gz.
+2024-12-09 01:07:01,207 - INFO - assuming fcidump.h_cl_cc-pVTZ.9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.gz is an FCIDUMP file.
+2024-12-09 01:07:01,223 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,224 - INFO - instance_data_object_uuid 9ef07114-7e1a-4eba-a9ac-2c71c5fd518a is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,224 - INFO - supporting data file UUID: 438599fa-dfe3-43b1-b0d9-e3d94412d2bb.
+2024-12-09 01:07:01,224 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVTZ.438599fa-dfe3-43b1-b0d9-e3d94412d2bb.chk.
+2024-12-09 01:07:01,224 - INFO - assuming h_cl_cc-pVTZ.438599fa-dfe3-43b1-b0d9-e3d94412d2bb.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:01,224 - INFO - parsing ../problem_instances/problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json
+2024-12-09 01:07:01,224 - INFO - problem_instance UUID: 0ca102a7-dad4-4d42-8c73-9acfa45378d7
+2024-12-09 01:07:01,224 - INFO - problem_instance short name: c2_h2_0
+2024-12-09 01:07:01,224 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:01,224 - INFO - task UUID: 2761e36e-f001-42af-8086-f507b5643ec8...
+2024-12-09 01:07:01,225 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,226 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,226 - INFO - number of supporting files: 2
+2024-12-09 01:07:01,226 - INFO - supporting data file UUID: 5b507b3d-b6fc-4e13-9586-06113819d99f.
+2024-12-09 01:07:01,226 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz.
+2024-12-09 01:07:01,226 - INFO - assuming fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz is an FCIDUMP file.
+2024-12-09 01:07:01,241 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,241 - INFO - instance_data_object_uuid 5b507b3d-b6fc-4e13-9586-06113819d99f is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,241 - INFO - supporting data file UUID: 7d37092e-ec2a-4cc0-b18a-211e358f2a3d.
+2024-12-09 01:07:01,241 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk.
+2024-12-09 01:07:01,241 - INFO - assuming c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:01,241 - INFO - task UUID: b1352b0c-aa96-4f58-a0e2-356d3c43c8a1...
+2024-12-09 01:07:01,243 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,243 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,243 - INFO - number of supporting files: 2
+2024-12-09 01:07:01,243 - INFO - supporting data file UUID: 57793481-c847-4746-8241-ea949add5f87.
+2024-12-09 01:07:01,243 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h2_cc-pVTZ.57793481-c847-4746-8241-ea949add5f87.gz.
+2024-12-09 01:07:01,243 - INFO - assuming fcidump.c2_h2_cc-pVTZ.57793481-c847-4746-8241-ea949add5f87.gz is an FCIDUMP file.
+2024-12-09 01:07:01,258 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,258 - INFO - instance_data_object_uuid 57793481-c847-4746-8241-ea949add5f87 is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,258 - INFO - supporting data file UUID: f6d434e3-5c53-44f3-80ac-da5e7851f45a.
+2024-12-09 01:07:01,258 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h2_cc-pVTZ.f6d434e3-5c53-44f3-80ac-da5e7851f45a.chk.
+2024-12-09 01:07:01,258 - INFO - assuming c2_h2_cc-pVTZ.f6d434e3-5c53-44f3-80ac-da5e7851f45a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:01,258 - INFO - parsing ../problem_instances/problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json
+2024-12-09 01:07:01,258 - INFO - problem_instance UUID: cc7044d7-28e0-4fe2-bd6b-c9c758da4776
+2024-12-09 01:07:01,259 - INFO - problem_instance short name: h2_o2_0
+2024-12-09 01:07:01,259 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:01,259 - INFO - task UUID: 85743547-31ba-48ff-b854-220e4b9b620f...
+2024-12-09 01:07:01,260 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,260 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,260 - INFO - number of supporting files: 2
+2024-12-09 01:07:01,260 - INFO - supporting data file UUID: 459b2739-8810-4cd9-82c4-4285c36a0193.
+2024-12-09 01:07:01,260 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz.
+2024-12-09 01:07:01,260 - INFO - assuming fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz is an FCIDUMP file.
+2024-12-09 01:07:01,275 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,276 - INFO - instance_data_object_uuid 459b2739-8810-4cd9-82c4-4285c36a0193 is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,276 - INFO - supporting data file UUID: ba9db214-256b-4302-9fc3-53c07a2a38f7.
+2024-12-09 01:07:01,276 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk.
+2024-12-09 01:07:01,276 - INFO - assuming h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:01,276 - INFO - task UUID: ae328238-7f54-43e2-bf9a-01c60563e578...
+2024-12-09 01:07:01,277 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,277 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,277 - INFO - number of supporting files: 2
+2024-12-09 01:07:01,278 - INFO - supporting data file UUID: 1a0cce83-5b61-4c4e-a5d4-8825a9b89f65.
+2024-12-09 01:07:01,278 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o2_cc-pVTZ.1a0cce83-5b61-4c4e-a5d4-8825a9b89f65.gz.
+2024-12-09 01:07:01,278 - INFO - assuming fcidump.h2_o2_cc-pVTZ.1a0cce83-5b61-4c4e-a5d4-8825a9b89f65.gz is an FCIDUMP file.
+2024-12-09 01:07:01,292 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,293 - INFO - instance_data_object_uuid 1a0cce83-5b61-4c4e-a5d4-8825a9b89f65 is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,293 - INFO - supporting data file UUID: a269bb23-789a-4e5d-95fb-79e799b7b57d.
+2024-12-09 01:07:01,293 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o2_cc-pVTZ.a269bb23-789a-4e5d-95fb-79e799b7b57d.chk.
+2024-12-09 01:07:01,293 - INFO - assuming h2_o2_cc-pVTZ.a269bb23-789a-4e5d-95fb-79e799b7b57d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:01,293 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
+2024-12-09 01:07:01,293 - INFO - problem_instance UUID: 8db449b1-265b-4a66-b965-a2b4833a88d1
+2024-12-09 01:07:01,293 - INFO - problem_instance short name: planted_solution_0009
+2024-12-09 01:07:01,293 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:01,293 - INFO - task UUID: 8f373cb0-952d-48c6-a871-8a10e52e7c19...
+2024-12-09 01:07:01,294 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,295 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,295 - INFO - number of supporting files: 1
+2024-12-09 01:07:01,295 - INFO - supporting data file UUID: bbbbba1c-868c-45a5-b16c-0c17536e83d8.
+2024-12-09 01:07:01,295 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0009.bbbbba1c-868c-45a5-b16c-0c17536e83d8.gz.
+2024-12-09 01:07:01,295 - INFO - assuming fcidump.planted_solution_0009.bbbbba1c-868c-45a5-b16c-0c17536e83d8.gz is an FCIDUMP file.
+2024-12-09 01:07:01,310 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,310 - INFO - instance_data_object_uuid bbbbba1c-868c-45a5-b16c-0c17536e83d8 is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,310 - INFO - parsing ../problem_instances/problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json
+2024-12-09 01:07:01,310 - INFO - problem_instance UUID: d712afaf-6ec4-42d9-b5fd-1edee3ec1046
+2024-12-09 01:07:01,310 - INFO - problem_instance short name: O_1
+2024-12-09 01:07:01,310 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:01,310 - INFO - task UUID: 752966e5-7de7-4506-82ae-6b22cd54b1c1...
+2024-12-09 01:07:01,312 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,312 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,312 - INFO - number of supporting files: 2
+2024-12-09 01:07:01,312 - INFO - supporting data file UUID: 0767fb16-25bd-4f1c-b134-6b536191b36e.
+2024-12-09 01:07:01,312 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz.
+2024-12-09 01:07:01,312 - INFO - assuming fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz is an FCIDUMP file.
+2024-12-09 01:07:01,328 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,328 - INFO - instance_data_object_uuid 0767fb16-25bd-4f1c-b134-6b536191b36e is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,328 - INFO - supporting data file UUID: db942588-339b-4fb6-a293-f853ebb812d7.
+2024-12-09 01:07:01,328 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk.
+2024-12-09 01:07:01,328 - INFO - assuming O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:01,328 - INFO - task UUID: 64122cc6-e1bb-4c11-8d00-2189d27194f1...
+2024-12-09 01:07:01,330 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,330 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,330 - INFO - number of supporting files: 2
+2024-12-09 01:07:01,330 - INFO - supporting data file UUID: 3b587c2c-9579-4c7b-8b3f-e00c69c42981.
+2024-12-09 01:07:01,330 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vqz.3b587c2c-9579-4c7b-8b3f-e00c69c42981.gz.
+2024-12-09 01:07:01,330 - INFO - assuming fcidump.O1_vqz.3b587c2c-9579-4c7b-8b3f-e00c69c42981.gz is an FCIDUMP file.
+2024-12-09 01:07:01,345 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,345 - INFO - instance_data_object_uuid 3b587c2c-9579-4c7b-8b3f-e00c69c42981 is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,345 - INFO - supporting data file UUID: 9f9fdd09-bfd1-4771-a9b7-fbd854a6b0dc.
+2024-12-09 01:07:01,346 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vqz.9f9fdd09-bfd1-4771-a9b7-fbd854a6b0dc.chk.
+2024-12-09 01:07:01,346 - INFO - assuming O1_vqz.9f9fdd09-bfd1-4771-a9b7-fbd854a6b0dc.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:01,346 - INFO - task UUID: f9bdbb3b-91b6-43f3-93ca-bef1e10d3835...
+2024-12-09 01:07:01,347 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,347 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,347 - INFO - number of supporting files: 2
+2024-12-09 01:07:01,347 - INFO - supporting data file UUID: ee1c9912-bca9-42fa-a90d-421e9a26c785.
+2024-12-09 01:07:01,347 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.gz.
+2024-12-09 01:07:01,347 - INFO - assuming fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.gz is an FCIDUMP file.
+2024-12-09 01:07:01,362 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,363 - INFO - instance_data_object_uuid ee1c9912-bca9-42fa-a90d-421e9a26c785 is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,363 - INFO - supporting data file UUID: b295de3f-c1ac-42ed-baf4-97cc52e0dba2.
+2024-12-09 01:07:01,363 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vtz.b295de3f-c1ac-42ed-baf4-97cc52e0dba2.chk.
+2024-12-09 01:07:01,363 - INFO - assuming O1_vtz.b295de3f-c1ac-42ed-baf4-97cc52e0dba2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:01,363 - INFO - parsing ../problem_instances/problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json
+2024-12-09 01:07:01,363 - INFO - problem_instance UUID: 9fbd9b4c-5ea9-4095-af7b-7d4491399e42
+2024-12-09 01:07:01,363 - INFO - problem_instance short name: c2_h4_0
+2024-12-09 01:07:01,363 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:01,363 - INFO - task UUID: 26423f2e-e3e1-4bbb-b2ff-52bdae87d65b...
+2024-12-09 01:07:01,364 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,365 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,365 - INFO - number of supporting files: 2
+2024-12-09 01:07:01,365 - INFO - supporting data file UUID: 40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.
+2024-12-09 01:07:01,365 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h4_cc-pVDZ.40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.gz.
+2024-12-09 01:07:01,365 - INFO - assuming fcidump.c2_h4_cc-pVDZ.40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.gz is an FCIDUMP file.
+2024-12-09 01:07:01,380 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,380 - INFO - instance_data_object_uuid 40035d66-75b8-4b6e-95e5-8b1a3ff1a61d is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,380 - INFO - supporting data file UUID: f563c847-e680-4452-8320-aa3b4e8aa3b7.
+2024-12-09 01:07:01,380 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h4_cc-pVDZ.f563c847-e680-4452-8320-aa3b4e8aa3b7.chk.
+2024-12-09 01:07:01,380 - INFO - assuming c2_h4_cc-pVDZ.f563c847-e680-4452-8320-aa3b4e8aa3b7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:01,380 - INFO - task UUID: 9757b7c2-d420-4ebb-8da7-38238951a5ca...
+2024-12-09 01:07:01,382 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,382 - INFO - number of orbitals:  116
+2024-12-09 01:07:01,382 - INFO - too many orbitals!  we are only considering max_num_orbitals 100.
+2024-12-09 01:07:01,382 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:01,382 - INFO - moving on ...
+2024-12-09 01:07:01,382 - INFO - parsing ../problem_instances/problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json
+2024-12-09 01:07:01,382 - INFO - problem_instance UUID: 886ad5bf-d487-48c8-b08c-c9f82b84ed5d
+2024-12-09 01:07:01,382 - INFO - problem_instance short name: CuO_0
+2024-12-09 01:07:01,382 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:01,382 - INFO - task UUID: 37e1f17b-384d-423d-860b-c75b9dcff951...
+2024-12-09 01:07:01,384 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,384 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,384 - INFO - number of supporting files: 2
+2024-12-09 01:07:01,384 - INFO - supporting data file UUID: da86aaff-3ca6-4d32-8da2-e1acfe6c31ab.
+2024-12-09 01:07:01,384 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.CuO_vdz.da86aaff-3ca6-4d32-8da2-e1acfe6c31ab.gz.
+2024-12-09 01:07:01,384 - INFO - assuming fcidump.CuO_vdz.da86aaff-3ca6-4d32-8da2-e1acfe6c31ab.gz is an FCIDUMP file.
+2024-12-09 01:07:01,398 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,398 - INFO - instance_data_object_uuid da86aaff-3ca6-4d32-8da2-e1acfe6c31ab is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,399 - INFO - supporting data file UUID: c4e62caf-cab0-444f-88f2-ce58f87079f2.
+2024-12-09 01:07:01,399 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/CuO_vdz.c4e62caf-cab0-444f-88f2-ce58f87079f2.chk.
+2024-12-09 01:07:01,399 - INFO - assuming CuO_vdz.c4e62caf-cab0-444f-88f2-ce58f87079f2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:01,399 - INFO - parsing ../problem_instances/problem_instance.benzene.f377cc27-366a-45af-b45a-c8478e4b6199.json
+2024-12-09 01:07:01,399 - INFO - problem_instance UUID: f377cc27-366a-45af-b45a-c8478e4b6199
+2024-12-09 01:07:01,399 - INFO - problem_instance short name: benzene
+2024-12-09 01:07:01,399 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:01,399 - INFO - task UUID: b86457a4-abf4-43c9-9c08-2397e95b7c0f...
+2024-12-09 01:07:01,399 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:01,399 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:01,399 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:01,400 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,401 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,401 - INFO - number of supporting files: 1
+2024-12-09 01:07:01,401 - INFO - supporting data file UUID: 4c655f65-1899-469c-975a-a3caec750697.
+2024-12-09 01:07:01,401 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz.
+2024-12-09 01:07:01,401 - INFO - assuming FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz is an FCIDUMP file.
+2024-12-09 01:07:01,416 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,416 - INFO - instance_data_object_uuid 4c655f65-1899-469c-975a-a3caec750697 is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,416 - INFO - task UUID: 7148b36a-0571-4a41-9239-19a97339f68a...
+2024-12-09 01:07:01,416 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:01,416 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:01,416 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:01,418 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,418 - INFO - number of orbitals:  108
+2024-12-09 01:07:01,418 - INFO - too many orbitals!  we are only considering max_num_orbitals 100.
+2024-12-09 01:07:01,418 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:01,418 - INFO - moving on ...
+2024-12-09 01:07:01,418 - INFO - parsing ../problem_instances/problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json
+2024-12-09 01:07:01,419 - INFO - problem_instance UUID: 33c9a058-7a67-454c-856c-2519ba55b44d
+2024-12-09 01:07:01,419 - INFO - problem_instance short name: Fe_1
+2024-12-09 01:07:01,419 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:01,419 - INFO - task UUID: a7e26b10-bd6b-457c-978e-9050f6529007...
+2024-12-09 01:07:01,420 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,420 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,420 - INFO - number of supporting files: 2
+2024-12-09 01:07:01,420 - INFO - supporting data file UUID: b57e3b82-2511-4c00-a850-f6aeba98b0b2.
+2024-12-09 01:07:01,420 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe1_vdz.b57e3b82-2511-4c00-a850-f6aeba98b0b2.gz.
+2024-12-09 01:07:01,420 - INFO - assuming fcidump.Fe1_vdz.b57e3b82-2511-4c00-a850-f6aeba98b0b2.gz is an FCIDUMP file.
+2024-12-09 01:07:01,435 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,435 - INFO - instance_data_object_uuid b57e3b82-2511-4c00-a850-f6aeba98b0b2 is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,435 - INFO - supporting data file UUID: eaab709a-c628-4295-85d0-412071d1d7cc.
+2024-12-09 01:07:01,435 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Fe1_vdz.eaab709a-c628-4295-85d0-412071d1d7cc.chk.
+2024-12-09 01:07:01,435 - INFO - assuming Fe1_vdz.eaab709a-c628-4295-85d0-412071d1d7cc.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:01,435 - INFO - task UUID: 6ab8d16c-b8f3-4780-b278-dad81646ca8c...
+2024-12-09 01:07:01,437 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,437 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,437 - INFO - number of supporting files: 2
+2024-12-09 01:07:01,437 - INFO - supporting data file UUID: b9615d62-11ee-49f7-8df4-df94466b2211.
+2024-12-09 01:07:01,437 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe1_vtz.b9615d62-11ee-49f7-8df4-df94466b2211.gz.
+2024-12-09 01:07:01,437 - INFO - assuming fcidump.Fe1_vtz.b9615d62-11ee-49f7-8df4-df94466b2211.gz is an FCIDUMP file.
+2024-12-09 01:07:01,452 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,452 - INFO - instance_data_object_uuid b9615d62-11ee-49f7-8df4-df94466b2211 is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,452 - INFO - supporting data file UUID: 7421b0eb-3b7f-42d6-ae6b-6583666b38e2.
+2024-12-09 01:07:01,452 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Fe1_vtz.7421b0eb-3b7f-42d6-ae6b-6583666b38e2.chk.
+2024-12-09 01:07:01,452 - INFO - assuming Fe1_vtz.7421b0eb-3b7f-42d6-ae6b-6583666b38e2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:01,452 - INFO - parsing ../problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
+2024-12-09 01:07:01,453 - INFO - problem_instance UUID: dc8bdc56-5ebd-4996-6b81-81b1a06d8c76
+2024-12-09 01:07:01,453 - INFO - problem_instance short name: blue_dimer
+2024-12-09 01:07:01,453 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-09 01:07:01,453 - INFO - task UUID: 9da97ef6-4bad-4c82-8576-9b8e539a7ba8...
+2024-12-09 01:07:01,453 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:01,453 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:01,453 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:01,454 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,455 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,455 - INFO - number of supporting files: 1
+2024-12-09 01:07:01,455 - INFO - supporting data file UUID: 46967cfc-d867-40e8-bef0-9655c46cef29.
+2024-12-09 01:07:01,455 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz.
+2024-12-09 01:07:01,455 - INFO - assuming fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz is an FCIDUMP file.
+2024-12-09 01:07:01,469 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,470 - INFO - instance_data_object_uuid 46967cfc-d867-40e8-bef0-9655c46cef29 is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,470 - INFO - task UUID: f20db1b1-86e3-4ddf-96ff-a6d37f331935...
+2024-12-09 01:07:01,470 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:01,470 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:01,470 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:01,471 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,472 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,472 - INFO - number of supporting files: 1
+2024-12-09 01:07:01,472 - INFO - supporting data file UUID: 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.
+2024-12-09 01:07:01,472 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz.
+2024-12-09 01:07:01,472 - INFO - assuming fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz is an FCIDUMP file.
+2024-12-09 01:07:01,487 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,487 - INFO - instance_data_object_uuid 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5 is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,487 - INFO - task UUID: 742be33c-0982-4b06-b324-1d86242e28d9...
+2024-12-09 01:07:01,487 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:01,487 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:01,487 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:01,489 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,489 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,489 - INFO - number of supporting files: 1
+2024-12-09 01:07:01,489 - INFO - supporting data file UUID: 7db0f859-073f-46af-9325-016a67229a4b.
+2024-12-09 01:07:01,489 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz.
+2024-12-09 01:07:01,489 - INFO - assuming fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz is an FCIDUMP file.
+2024-12-09 01:07:01,504 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,504 - INFO - instance_data_object_uuid 7db0f859-073f-46af-9325-016a67229a4b is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,504 - INFO - task UUID: 3b49563d-948a-4ecb-84a0-d3c0c2c0d217...
+2024-12-09 01:07:01,504 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:01,504 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:01,504 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:01,506 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,506 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,506 - INFO - number of supporting files: 1
+2024-12-09 01:07:01,506 - INFO - supporting data file UUID: 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.
+2024-12-09 01:07:01,506 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz.
+2024-12-09 01:07:01,507 - INFO - assuming fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz is an FCIDUMP file.
+2024-12-09 01:07:01,521 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,521 - INFO - instance_data_object_uuid 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,521 - INFO - task UUID: 950da653-13ce-4cd7-95d8-5045ab03d4bc...
+2024-12-09 01:07:01,521 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:01,522 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:01,522 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:01,523 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,524 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,524 - INFO - number of supporting files: 1
+2024-12-09 01:07:01,524 - INFO - supporting data file UUID: a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.
+2024-12-09 01:07:01,524 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz.
+2024-12-09 01:07:01,524 - INFO - assuming fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz is an FCIDUMP file.
+2024-12-09 01:07:01,538 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,539 - INFO - instance_data_object_uuid a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,539 - INFO - task UUID: 13821f5c-78a6-485c-9006-a17a234cde9f...
+2024-12-09 01:07:01,539 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:01,539 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:01,539 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:01,540 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,541 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,541 - INFO - number of supporting files: 1
+2024-12-09 01:07:01,541 - INFO - supporting data file UUID: d9707874-28d5-48b6-824e-a2e6c8753437.
+2024-12-09 01:07:01,541 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz.
+2024-12-09 01:07:01,541 - INFO - assuming fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz is an FCIDUMP file.
+2024-12-09 01:07:01,555 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,556 - INFO - instance_data_object_uuid d9707874-28d5-48b6-824e-a2e6c8753437 is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,556 - INFO - task UUID: 765594e5-44ac-41a2-89a7-f2ac03536379...
+2024-12-09 01:07:01,556 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:01,556 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:01,556 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:01,557 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,558 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,558 - INFO - number of supporting files: 1
+2024-12-09 01:07:01,558 - INFO - supporting data file UUID: 727ab190-e399-4bb6-a9b3-20ae57789bac.
+2024-12-09 01:07:01,558 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz.
+2024-12-09 01:07:01,558 - INFO - assuming fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz is an FCIDUMP file.
+2024-12-09 01:07:01,572 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,573 - INFO - instance_data_object_uuid 727ab190-e399-4bb6-a9b3-20ae57789bac is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,573 - INFO - task UUID: 858b9683-fc6c-4ebe-8c33-27f0d848f24f...
+2024-12-09 01:07:01,573 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:01,573 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:01,573 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:01,574 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,575 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,575 - INFO - number of supporting files: 1
+2024-12-09 01:07:01,575 - INFO - supporting data file UUID: e986eb83-6b9d-439e-85ca-a9b931eef4a2.
+2024-12-09 01:07:01,575 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz.
+2024-12-09 01:07:01,575 - INFO - assuming fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz is an FCIDUMP file.
+2024-12-09 01:07:01,590 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,590 - INFO - instance_data_object_uuid e986eb83-6b9d-439e-85ca-a9b931eef4a2 is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,590 - INFO - task UUID: 1a013e9f-7eab-4a1b-b486-1d9e2d99e754...
+2024-12-09 01:07:01,590 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:01,590 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:01,591 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:01,592 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,592 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,592 - INFO - number of supporting files: 1
+2024-12-09 01:07:01,593 - INFO - supporting data file UUID: 6bf3207c-664b-4ed3-8e74-82b42e277234.
+2024-12-09 01:07:01,593 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz.
+2024-12-09 01:07:01,593 - INFO - assuming fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz is an FCIDUMP file.
+2024-12-09 01:07:01,607 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,608 - INFO - instance_data_object_uuid 6bf3207c-664b-4ed3-8e74-82b42e277234 is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,608 - INFO - task UUID: 001a0d11-165a-49c5-a334-643023029f40...
+2024-12-09 01:07:01,608 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:01,608 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:01,608 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:01,610 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,611 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,611 - INFO - number of supporting files: 1
+2024-12-09 01:07:01,611 - INFO - supporting data file UUID: fb3ecfad-6450-423e-aa58-d5cddab6f0f6.
+2024-12-09 01:07:01,611 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz.
+2024-12-09 01:07:01,611 - INFO - assuming fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz is an FCIDUMP file.
+2024-12-09 01:07:01,626 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,627 - INFO - instance_data_object_uuid fb3ecfad-6450-423e-aa58-d5cddab6f0f6 is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,627 - INFO - task UUID: 1c9508e3-b9fe-44f1-ae58-c6339ef43f47...
+2024-12-09 01:07:01,627 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:01,627 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:01,627 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:01,628 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,629 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,629 - INFO - number of supporting files: 1
+2024-12-09 01:07:01,629 - INFO - supporting data file UUID: dc406285-bac1-4b99-afbf-06728b7d699b.
+2024-12-09 01:07:01,629 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz.
+2024-12-09 01:07:01,629 - INFO - assuming fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz is an FCIDUMP file.
+2024-12-09 01:07:01,644 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,644 - INFO - instance_data_object_uuid dc406285-bac1-4b99-afbf-06728b7d699b is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,644 - INFO - task UUID: 6713517a-ab65-4381-aae1-0839dcd6c1a0...
+2024-12-09 01:07:01,644 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:01,644 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:01,644 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:01,646 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,646 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,646 - INFO - number of supporting files: 1
+2024-12-09 01:07:01,646 - INFO - supporting data file UUID: af9d6a83-7898-4c13-80eb-a83a533ebf2d.
+2024-12-09 01:07:01,646 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz.
+2024-12-09 01:07:01,646 - INFO - assuming fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz is an FCIDUMP file.
+2024-12-09 01:07:01,660 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,661 - INFO - instance_data_object_uuid af9d6a83-7898-4c13-80eb-a83a533ebf2d is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,661 - INFO - parsing ../problem_instances/problem_instance.ozone.9560107e-f1ad-4480-aa51-ef03edda6e19.json
+2024-12-09 01:07:01,661 - INFO - problem_instance UUID: 9560107e-f1ad-4480-aa51-ef03edda6e19
+2024-12-09 01:07:01,661 - INFO - problem_instance short name: ozone
+2024-12-09 01:07:01,661 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-09 01:07:01,661 - INFO - task UUID: 881f5275-83eb-470c-80fe-eebb7ced30e9...
+2024-12-09 01:07:01,661 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:01,661 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:01,661 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:01,663 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,663 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,663 - INFO - number of supporting files: 1
+2024-12-09 01:07:01,663 - INFO - supporting data file UUID: b0c72570-cf06-4ecc-ae64-52a65720c849.
+2024-12-09 01:07:01,664 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_cc-pvdz.b0c72570-cf06-4ecc-ae64-52a65720c849.gz.
+2024-12-09 01:07:01,664 - INFO - assuming FCIDUMP_g_ring_b_cc-pvdz.b0c72570-cf06-4ecc-ae64-52a65720c849.gz is an FCIDUMP file.
+2024-12-09 01:07:01,679 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,679 - INFO - instance_data_object_uuid b0c72570-cf06-4ecc-ae64-52a65720c849 is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,679 - INFO - task UUID: e0de65ed-e45e-46e0-a57b-c6ad4efbdafe...
+2024-12-09 01:07:01,679 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:01,679 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:01,679 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:01,680 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,681 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,681 - INFO - number of supporting files: 1
+2024-12-09 01:07:01,681 - INFO - supporting data file UUID: 598f7475-c056-4a46-8d20-5159c73e5d02.
+2024-12-09 01:07:01,681 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz.
+2024-12-09 01:07:01,681 - INFO - assuming FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz is an FCIDUMP file.
+2024-12-09 01:07:01,697 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,697 - INFO - instance_data_object_uuid 598f7475-c056-4a46-8d20-5159c73e5d02 is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,697 - INFO - task UUID: 6918e02b-1e04-40bf-a800-1c9ed100d261...
+2024-12-09 01:07:01,697 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:01,697 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:01,697 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:01,699 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,699 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,699 - INFO - number of supporting files: 1
+2024-12-09 01:07:01,699 - INFO - supporting data file UUID: 8fc9b179-ff7d-4402-b0cf-18ec074b211a.
+2024-12-09 01:07:01,699 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_cc-pvtz.8fc9b179-ff7d-4402-b0cf-18ec074b211a.gz.
+2024-12-09 01:07:01,699 - INFO - assuming FCIDUMP_g_ring_b_cc-pvtz.8fc9b179-ff7d-4402-b0cf-18ec074b211a.gz is an FCIDUMP file.
+2024-12-09 01:07:01,714 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,714 - INFO - instance_data_object_uuid 8fc9b179-ff7d-4402-b0cf-18ec074b211a is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,714 - INFO - task UUID: a2ad41b8-37bb-44e1-be3e-df1052952e9c...
+2024-12-09 01:07:01,715 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:01,715 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:01,715 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:01,716 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,717 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,717 - INFO - number of supporting files: 1
+2024-12-09 01:07:01,717 - INFO - supporting data file UUID: 1a42101c-3c00-4105-8ed3-9275bf0d18db.
+2024-12-09 01:07:01,717 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_cc-pvdz.1a42101c-3c00-4105-8ed3-9275bf0d18db.gz.
+2024-12-09 01:07:01,717 - INFO - assuming FCIDUMP_g_bent_b_cc-pvdz.1a42101c-3c00-4105-8ed3-9275bf0d18db.gz is an FCIDUMP file.
+2024-12-09 01:07:01,732 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,733 - INFO - instance_data_object_uuid 1a42101c-3c00-4105-8ed3-9275bf0d18db is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,733 - INFO - task UUID: b4968ccd-6711-4173-8f80-f16094b3e0cd...
+2024-12-09 01:07:01,733 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:01,733 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:01,733 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:01,734 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,735 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,735 - INFO - number of supporting files: 1
+2024-12-09 01:07:01,735 - INFO - supporting data file UUID: 93698b08-3188-4961-b551-50ac2c1e62b3.
+2024-12-09 01:07:01,735 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz.
+2024-12-09 01:07:01,735 - INFO - assuming FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz is an FCIDUMP file.
+2024-12-09 01:07:01,751 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,751 - INFO - instance_data_object_uuid 93698b08-3188-4961-b551-50ac2c1e62b3 is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,751 - INFO - task UUID: ee2925f1-a302-4c21-b33c-5cb30b10270f...
+2024-12-09 01:07:01,751 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:01,751 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:01,751 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:01,753 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,753 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,753 - INFO - number of supporting files: 1
+2024-12-09 01:07:01,754 - INFO - supporting data file UUID: 8b6ad6f7-f004-4941-95b2-829eb3723c8d.
+2024-12-09 01:07:01,754 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_cc-pvtz.8b6ad6f7-f004-4941-95b2-829eb3723c8d.gz.
+2024-12-09 01:07:01,754 - INFO - assuming FCIDUMP_g_bent_b_cc-pvtz.8b6ad6f7-f004-4941-95b2-829eb3723c8d.gz is an FCIDUMP file.
+2024-12-09 01:07:01,768 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,769 - INFO - instance_data_object_uuid 8b6ad6f7-f004-4941-95b2-829eb3723c8d is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,769 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
+2024-12-09 01:07:01,769 - INFO - problem_instance UUID: b57eb979-5c09-4974-97b4-5862e109a1ae
+2024-12-09 01:07:01,769 - INFO - problem_instance short name: planted_solution_0008
+2024-12-09 01:07:01,769 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:01,769 - INFO - task UUID: af56de36-35aa-44b9-8eb7-b9c1e8f7d0f3...
+2024-12-09 01:07:01,770 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,771 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,771 - INFO - number of supporting files: 1
+2024-12-09 01:07:01,771 - INFO - supporting data file UUID: 44060124-8f2d-4a91-80a9-5a29f0f4f716.
+2024-12-09 01:07:01,771 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz.
+2024-12-09 01:07:01,771 - INFO - assuming fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz is an FCIDUMP file.
+2024-12-09 01:07:01,786 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,786 - INFO - instance_data_object_uuid 44060124-8f2d-4a91-80a9-5a29f0f4f716 is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,786 - INFO - parsing ../problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-09 01:07:01,786 - INFO - problem_instance UUID: c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7
+2024-12-09 01:07:01,786 - INFO - problem_instance short name: Sc_1
+2024-12-09 01:07:01,786 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:01,786 - INFO - task UUID: ca6f7678-0952-4fe4-83fe-c4455a682132...
+2024-12-09 01:07:01,788 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,788 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,788 - INFO - number of supporting files: 2
+2024-12-09 01:07:01,788 - INFO - supporting data file UUID: 75228927-fac3-4caf-9e09-1fdfe51098a3.
+2024-12-09 01:07:01,788 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc1_vdz.75228927-fac3-4caf-9e09-1fdfe51098a3.gz.
+2024-12-09 01:07:01,788 - INFO - assuming fcidump.Sc1_vdz.75228927-fac3-4caf-9e09-1fdfe51098a3.gz is an FCIDUMP file.
+2024-12-09 01:07:01,804 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,805 - INFO - instance_data_object_uuid 75228927-fac3-4caf-9e09-1fdfe51098a3 is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,805 - INFO - supporting data file UUID: 5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.
+2024-12-09 01:07:01,805 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Sc1_vdz.5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.chk.
+2024-12-09 01:07:01,805 - INFO - assuming Sc1_vdz.5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:01,805 - INFO - task UUID: 10119019-eea2-45c9-a748-e206780c4235...
+2024-12-09 01:07:01,807 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,807 - INFO - number of orbitals:  135
+2024-12-09 01:07:01,807 - INFO - too many orbitals!  we are only considering max_num_orbitals 100.
+2024-12-09 01:07:01,807 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:01,807 - INFO - moving on ...
+2024-12-09 01:07:01,807 - INFO - task UUID: 78d5e5ba-0b2c-4cfe-92c5-f1c749150015...
+2024-12-09 01:07:01,809 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,809 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,809 - INFO - number of supporting files: 2
+2024-12-09 01:07:01,809 - INFO - supporting data file UUID: adfdddd9-6ebe-4661-8bd8-c8810f117a6a.
+2024-12-09 01:07:01,809 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc1_vtz.adfdddd9-6ebe-4661-8bd8-c8810f117a6a.gz.
+2024-12-09 01:07:01,810 - INFO - assuming fcidump.Sc1_vtz.adfdddd9-6ebe-4661-8bd8-c8810f117a6a.gz is an FCIDUMP file.
+2024-12-09 01:07:01,830 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,830 - INFO - instance_data_object_uuid adfdddd9-6ebe-4661-8bd8-c8810f117a6a is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,830 - INFO - supporting data file UUID: 01a9aae3-1545-469e-8816-eda173836278.
+2024-12-09 01:07:01,831 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Sc1_vtz.01a9aae3-1545-469e-8816-eda173836278.chk.
+2024-12-09 01:07:01,831 - INFO - assuming Sc1_vtz.01a9aae3-1545-469e-8816-eda173836278.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:01,831 - INFO - parsing ../problem_instances/problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
+2024-12-09 01:07:01,831 - INFO - problem_instance UUID: 664ec8e4-09d5-41cc-6266-ddb26219366f
+2024-12-09 01:07:01,831 - INFO - problem_instance short name: mo_n2
+2024-12-09 01:07:01,831 - INFO - contains 4 associated tasks (Hamiltonians).
+2024-12-09 01:07:01,831 - INFO - task UUID: 00ba4917-d66a-4335-819f-43390dfc9929...
+2024-12-09 01:07:01,831 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:01,832 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:01,832 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:01,833 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,834 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,834 - INFO - number of supporting files: 1
+2024-12-09 01:07:01,835 - INFO - supporting data file UUID: 23aa47ca-9afe-4086-bd97-75de310e033e.
+2024-12-09 01:07:01,835 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz.
+2024-12-09 01:07:01,835 - INFO - assuming fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz is an FCIDUMP file.
+2024-12-09 01:07:01,853 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,853 - INFO - instance_data_object_uuid 23aa47ca-9afe-4086-bd97-75de310e033e is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,853 - INFO - task UUID: b9cc699a-80f8-4280-9731-23dee4d5a6a5...
+2024-12-09 01:07:01,853 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:01,853 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:01,854 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:01,855 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,856 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,856 - INFO - number of supporting files: 1
+2024-12-09 01:07:01,856 - INFO - supporting data file UUID: e10bd99a-435c-41cd-84f1-41bd67890fc7.
+2024-12-09 01:07:01,856 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.gz.
+2024-12-09 01:07:01,856 - INFO - assuming fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.gz is an FCIDUMP file.
+2024-12-09 01:07:01,871 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,871 - INFO - instance_data_object_uuid e10bd99a-435c-41cd-84f1-41bd67890fc7 is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,871 - INFO - task UUID: dfd78a05-437d-4667-88d7-7e2a3384b816...
+2024-12-09 01:07:01,871 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:01,871 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:01,872 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:01,873 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,873 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,874 - INFO - number of supporting files: 1
+2024-12-09 01:07:01,874 - INFO - supporting data file UUID: b71baf3c-d5f0-4f8d-aead-648ba69a058e.
+2024-12-09 01:07:01,874 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.gz.
+2024-12-09 01:07:01,874 - INFO - assuming fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.gz is an FCIDUMP file.
+2024-12-09 01:07:01,890 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,891 - INFO - instance_data_object_uuid b71baf3c-d5f0-4f8d-aead-648ba69a058e is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,891 - INFO - task UUID: 35c1aee4-4ef3-4e18-bc2a-377cf45e8fa1...
+2024-12-09 01:07:01,891 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:01,891 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:01,891 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:01,893 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,893 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,893 - INFO - number of supporting files: 1
+2024-12-09 01:07:01,894 - INFO - supporting data file UUID: 77c12db8-c32e-4f88-8552-9762a0fff763.
+2024-12-09 01:07:01,894 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz.
+2024-12-09 01:07:01,894 - INFO - assuming fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz is an FCIDUMP file.
+2024-12-09 01:07:01,913 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,913 - INFO - instance_data_object_uuid 77c12db8-c32e-4f88-8552-9762a0fff763 is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,913 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
+2024-12-09 01:07:01,914 - INFO - problem_instance UUID: 3d3b9e8a-7842-4ca1-bd82-eddb9804972d
+2024-12-09 01:07:01,914 - INFO - problem_instance short name: planted_solution_0001
+2024-12-09 01:07:01,914 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:01,914 - INFO - task UUID: be3812d3-5975-4736-8a23-96d64e50e66a...
+2024-12-09 01:07:01,915 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,916 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,916 - INFO - number of supporting files: 1
+2024-12-09 01:07:01,916 - INFO - supporting data file UUID: 3add17d8-cb86-4ae5-8474-96d272269d80.
+2024-12-09 01:07:01,916 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz.
+2024-12-09 01:07:01,916 - INFO - assuming fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz is an FCIDUMP file.
+2024-12-09 01:07:01,937 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,938 - INFO - instance_data_object_uuid 3add17d8-cb86-4ae5-8474-96d272269d80 is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,938 - INFO - parsing ../problem_instances/problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json
+2024-12-09 01:07:01,938 - INFO - problem_instance UUID: 1d0b8322-24b3-407a-8246-07444bb020be
+2024-12-09 01:07:01,938 - INFO - problem_instance short name: s_o2_0
+2024-12-09 01:07:01,938 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:01,938 - INFO - task UUID: c7cd47fa-1bbd-4859-a0c8-3fd5c287c6db...
+2024-12-09 01:07:01,940 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,940 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,940 - INFO - number of supporting files: 2
+2024-12-09 01:07:01,940 - INFO - supporting data file UUID: 42f8e26e-4707-41e4-8b0a-c099a8a4145c.
+2024-12-09 01:07:01,940 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.s_o2_cc-pVDZ.42f8e26e-4707-41e4-8b0a-c099a8a4145c.gz.
+2024-12-09 01:07:01,941 - INFO - assuming fcidump.s_o2_cc-pVDZ.42f8e26e-4707-41e4-8b0a-c099a8a4145c.gz is an FCIDUMP file.
+2024-12-09 01:07:01,963 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,963 - INFO - instance_data_object_uuid 42f8e26e-4707-41e4-8b0a-c099a8a4145c is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,963 - INFO - supporting data file UUID: 8fff4715-cce7-4f70-8fda-582dc3ce714f.
+2024-12-09 01:07:01,963 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/s_o2_cc-pVDZ.8fff4715-cce7-4f70-8fda-582dc3ce714f.chk.
+2024-12-09 01:07:01,963 - INFO - assuming s_o2_cc-pVDZ.8fff4715-cce7-4f70-8fda-582dc3ce714f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:01,963 - INFO - task UUID: 84243fc5-4284-4393-bb1d-b73bf600eb26...
+2024-12-09 01:07:01,965 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,965 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,966 - INFO - number of supporting files: 2
+2024-12-09 01:07:01,966 - INFO - supporting data file UUID: 189ad642-9d0f-4d5a-a1b3-1160f515ebf4.
+2024-12-09 01:07:01,966 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.s_o2_cc-pVTZ.189ad642-9d0f-4d5a-a1b3-1160f515ebf4.gz.
+2024-12-09 01:07:01,966 - INFO - assuming fcidump.s_o2_cc-pVTZ.189ad642-9d0f-4d5a-a1b3-1160f515ebf4.gz is an FCIDUMP file.
+2024-12-09 01:07:01,986 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:01,987 - INFO - instance_data_object_uuid 189ad642-9d0f-4d5a-a1b3-1160f515ebf4 is already in the feature database.  Skipping it!
+2024-12-09 01:07:01,987 - INFO - supporting data file UUID: f97e0487-8e45-4652-9e7f-911e68fa341b.
+2024-12-09 01:07:01,987 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/s_o2_cc-pVTZ.f97e0487-8e45-4652-9e7f-911e68fa341b.chk.
+2024-12-09 01:07:01,987 - INFO - assuming s_o2_cc-pVTZ.f97e0487-8e45-4652-9e7f-911e68fa341b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:01,987 - INFO - parsing ../problem_instances/problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json
+2024-12-09 01:07:01,988 - INFO - problem_instance UUID: 5524b5e5-adba-4322-9808-69e75e4335b2
+2024-12-09 01:07:01,988 - INFO - problem_instance short name: h3_c_o_h_0
+2024-12-09 01:07:01,988 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:01,988 - INFO - task UUID: fc3586af-0290-4a4a-81e1-422a1d331a09...
+2024-12-09 01:07:01,989 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:01,990 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:01,990 - INFO - number of supporting files: 2
+2024-12-09 01:07:01,990 - INFO - supporting data file UUID: 26a32758-4c43-4add-a12e-7273b2ddfd0e.
+2024-12-09 01:07:01,990 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h3_c_o_h_cc-pVDZ.26a32758-4c43-4add-a12e-7273b2ddfd0e.gz.
+2024-12-09 01:07:01,990 - INFO - assuming fcidump.h3_c_o_h_cc-pVDZ.26a32758-4c43-4add-a12e-7273b2ddfd0e.gz is an FCIDUMP file.
+2024-12-09 01:07:02,012 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,013 - INFO - instance_data_object_uuid 26a32758-4c43-4add-a12e-7273b2ddfd0e is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,013 - INFO - supporting data file UUID: fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.
+2024-12-09 01:07:02,013 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h3_c_o_h_cc-pVDZ.fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.chk.
+2024-12-09 01:07:02,013 - INFO - assuming h3_c_o_h_cc-pVDZ.fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:02,013 - INFO - task UUID: 7ecc9a42-2b18-4179-81ec-583598fa579b...
+2024-12-09 01:07:02,015 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,015 - INFO - number of orbitals:  116
+2024-12-09 01:07:02,015 - INFO - too many orbitals!  we are only considering max_num_orbitals 100.
+2024-12-09 01:07:02,015 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:02,015 - INFO - moving on ...
+2024-12-09 01:07:02,015 - INFO - parsing ../problem_instances/problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json
+2024-12-09 01:07:02,015 - INFO - problem_instance UUID: 11c8be98-d9c9-40ea-8d88-ea8c555028f6
+2024-12-09 01:07:02,015 - INFO - problem_instance short name: Mn_1
+2024-12-09 01:07:02,016 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:02,016 - INFO - task UUID: 9d82f7d4-165d-4499-8add-361a770d1d44...
+2024-12-09 01:07:02,017 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,017 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,017 - INFO - number of supporting files: 2
+2024-12-09 01:07:02,018 - INFO - supporting data file UUID: 51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.
+2024-12-09 01:07:02,018 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn1_vdz.51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.gz.
+2024-12-09 01:07:02,018 - INFO - assuming fcidump.Mn1_vdz.51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.gz is an FCIDUMP file.
+2024-12-09 01:07:02,039 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,040 - INFO - instance_data_object_uuid 51fac1c9-e29a-4033-b3d3-9cc37f64b4d4 is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,040 - INFO - supporting data file UUID: d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.
+2024-12-09 01:07:02,040 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Mn1_vdz.d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.chk.
+2024-12-09 01:07:02,040 - INFO - assuming Mn1_vdz.d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:02,040 - INFO - task UUID: 29eecba9-3d4d-4672-8b19-475f53b2f1be...
+2024-12-09 01:07:02,042 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,042 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,042 - INFO - number of supporting files: 2
+2024-12-09 01:07:02,042 - INFO - supporting data file UUID: 00c757c4-3c99-4521-82b1-3e3a12d49854.
+2024-12-09 01:07:02,042 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn1_vtz.00c757c4-3c99-4521-82b1-3e3a12d49854.gz.
+2024-12-09 01:07:02,042 - INFO - assuming fcidump.Mn1_vtz.00c757c4-3c99-4521-82b1-3e3a12d49854.gz is an FCIDUMP file.
+2024-12-09 01:07:02,064 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,065 - INFO - instance_data_object_uuid 00c757c4-3c99-4521-82b1-3e3a12d49854 is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,065 - INFO - supporting data file UUID: e4481467-4b06-43b0-9e22-b3c5fa930709.
+2024-12-09 01:07:02,065 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Mn1_vtz.e4481467-4b06-43b0-9e22-b3c5fa930709.chk.
+2024-12-09 01:07:02,065 - INFO - assuming Mn1_vtz.e4481467-4b06-43b0-9e22-b3c5fa930709.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:02,065 - INFO - parsing ../problem_instances/problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json
+2024-12-09 01:07:02,066 - INFO - problem_instance UUID: 1448d27d-bfa9-470f-a6c8-864a295b66f4
+2024-12-09 01:07:02,066 - INFO - problem_instance short name: Cu_0
+2024-12-09 01:07:02,066 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:02,066 - INFO - task UUID: 7f0518e8-e2c8-4912-8268-4de4cd504084...
+2024-12-09 01:07:02,067 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,068 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,068 - INFO - number of supporting files: 2
+2024-12-09 01:07:02,068 - INFO - supporting data file UUID: 48434e2f-f09e-474e-b98c-af180386a258.
+2024-12-09 01:07:02,068 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu0_vdz.48434e2f-f09e-474e-b98c-af180386a258.gz.
+2024-12-09 01:07:02,068 - INFO - assuming fcidump.Cu0_vdz.48434e2f-f09e-474e-b98c-af180386a258.gz is an FCIDUMP file.
+2024-12-09 01:07:02,090 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,090 - INFO - instance_data_object_uuid 48434e2f-f09e-474e-b98c-af180386a258 is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,090 - INFO - supporting data file UUID: 08885387-3319-4489-9487-56a333abf06b.
+2024-12-09 01:07:02,091 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cu0_vdz.08885387-3319-4489-9487-56a333abf06b.chk.
+2024-12-09 01:07:02,091 - INFO - assuming Cu0_vdz.08885387-3319-4489-9487-56a333abf06b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:02,091 - INFO - task UUID: 0f5171c4-cf55-4a82-99a2-c72edebce9c9...
+2024-12-09 01:07:02,092 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,093 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,093 - INFO - number of supporting files: 2
+2024-12-09 01:07:02,093 - INFO - supporting data file UUID: e304b6b5-b820-470d-a8b5-92d6354abd16.
+2024-12-09 01:07:02,093 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu0_vtz.e304b6b5-b820-470d-a8b5-92d6354abd16.gz.
+2024-12-09 01:07:02,093 - INFO - assuming fcidump.Cu0_vtz.e304b6b5-b820-470d-a8b5-92d6354abd16.gz is an FCIDUMP file.
+2024-12-09 01:07:02,112 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,113 - INFO - instance_data_object_uuid e304b6b5-b820-470d-a8b5-92d6354abd16 is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,113 - INFO - supporting data file UUID: 34a02644-d0a3-4e3b-987c-c7962587f41a.
+2024-12-09 01:07:02,113 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cu0_vtz.34a02644-d0a3-4e3b-987c-c7962587f41a.chk.
+2024-12-09 01:07:02,113 - INFO - assuming Cu0_vtz.34a02644-d0a3-4e3b-987c-c7962587f41a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:02,113 - INFO - parsing ../problem_instances/problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json
+2024-12-09 01:07:02,113 - INFO - problem_instance UUID: bc202949-d76c-4962-b937-5c12b298b8b4
+2024-12-09 01:07:02,113 - INFO - problem_instance short name: Mn_0
+2024-12-09 01:07:02,113 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:02,113 - INFO - task UUID: 289f5dfe-e6d5-48a3-a6ae-25088321d3c6...
+2024-12-09 01:07:02,115 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,115 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,115 - INFO - number of supporting files: 2
+2024-12-09 01:07:02,115 - INFO - supporting data file UUID: a83413fb-96e3-466e-910b-6d4bab7cdf1d.
+2024-12-09 01:07:02,115 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn0_vdz.a83413fb-96e3-466e-910b-6d4bab7cdf1d.gz.
+2024-12-09 01:07:02,115 - INFO - assuming fcidump.Mn0_vdz.a83413fb-96e3-466e-910b-6d4bab7cdf1d.gz is an FCIDUMP file.
+2024-12-09 01:07:02,137 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,138 - INFO - instance_data_object_uuid a83413fb-96e3-466e-910b-6d4bab7cdf1d is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,138 - INFO - supporting data file UUID: da9344cd-a191-40aa-a0bd-726e7200facf.
+2024-12-09 01:07:02,138 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Mn0_vdz.da9344cd-a191-40aa-a0bd-726e7200facf.chk.
+2024-12-09 01:07:02,138 - INFO - assuming Mn0_vdz.da9344cd-a191-40aa-a0bd-726e7200facf.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:02,138 - INFO - task UUID: 24f12fad-130e-44fc-8b07-bc26c5a3d878...
+2024-12-09 01:07:02,139 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,140 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,140 - INFO - number of supporting files: 2
+2024-12-09 01:07:02,140 - INFO - supporting data file UUID: 07c9da30-e172-4183-a8af-301628b75f1c.
+2024-12-09 01:07:02,140 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn0_vtz.07c9da30-e172-4183-a8af-301628b75f1c.gz.
+2024-12-09 01:07:02,140 - INFO - assuming fcidump.Mn0_vtz.07c9da30-e172-4183-a8af-301628b75f1c.gz is an FCIDUMP file.
+2024-12-09 01:07:02,159 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,160 - INFO - instance_data_object_uuid 07c9da30-e172-4183-a8af-301628b75f1c is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,160 - INFO - supporting data file UUID: 2efdaa8a-b0d9-4b60-b92c-7fb4d0864132.
+2024-12-09 01:07:02,160 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Mn0_vtz.2efdaa8a-b0d9-4b60-b92c-7fb4d0864132.chk.
+2024-12-09 01:07:02,160 - INFO - assuming Mn0_vtz.2efdaa8a-b0d9-4b60-b92c-7fb4d0864132.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:02,160 - INFO - parsing ../problem_instances/problem_instance.cr_dimer.8ed1a800-a4c6-4bff-a6de-cb220554c42f.json
+2024-12-09 01:07:02,160 - INFO - problem_instance UUID: 8ed1a800-a4c6-4bff-a6de-cb220554c42f
+2024-12-09 01:07:02,160 - INFO - problem_instance short name: cr_dimer
+2024-12-09 01:07:02,160 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-09 01:07:02,160 - INFO - task UUID: 9030e9c9-0323-413c-a98e-aba16b180ba7...
+2024-12-09 01:07:02,161 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:02,161 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:02,161 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:02,162 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,163 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,163 - INFO - number of supporting files: 1
+2024-12-09 01:07:02,163 - INFO - supporting data file UUID: 3092dd74-660d-4c7a-9d43-16d1436e084b.
+2024-12-09 01:07:02,164 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz.
+2024-12-09 01:07:02,164 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz is an FCIDUMP file.
+2024-12-09 01:07:02,185 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,185 - INFO - instance_data_object_uuid 3092dd74-660d-4c7a-9d43-16d1436e084b is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,185 - INFO - task UUID: c7c653b0-4440-4a36-a66b-8b81a9a351c7...
+2024-12-09 01:07:02,185 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:02,186 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:02,186 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:02,187 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,188 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,188 - INFO - number of supporting files: 1
+2024-12-09 01:07:02,189 - INFO - supporting data file UUID: 96843098-e69d-4d1f-8a88-5b24826f7390.
+2024-12-09 01:07:02,189 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz.
+2024-12-09 01:07:02,189 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz is an FCIDUMP file.
+2024-12-09 01:07:02,211 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,211 - INFO - instance_data_object_uuid 96843098-e69d-4d1f-8a88-5b24826f7390 is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,211 - INFO - task UUID: 82f35801-6276-4090-a9aa-b821d94708d4...
+2024-12-09 01:07:02,211 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:02,212 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:02,212 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:02,213 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,214 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,214 - INFO - number of supporting files: 1
+2024-12-09 01:07:02,215 - INFO - supporting data file UUID: 673dfe91-d90e-4ecd-8560-d6d74de11070.
+2024-12-09 01:07:02,215 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_cc-pvdz-dk_ne_12.673dfe91-d90e-4ecd-8560-d6d74de11070.gz.
+2024-12-09 01:07:02,215 - INFO - assuming FCIDUMP_d_1.68_b_cc-pvdz-dk_ne_12.673dfe91-d90e-4ecd-8560-d6d74de11070.gz is an FCIDUMP file.
+2024-12-09 01:07:02,237 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,238 - INFO - instance_data_object_uuid 673dfe91-d90e-4ecd-8560-d6d74de11070 is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,238 - INFO - task UUID: 362386c9-f0c2-483e-a64d-52208ab9bbc1...
+2024-12-09 01:07:02,238 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:02,238 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:02,238 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:02,240 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,241 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,241 - INFO - number of supporting files: 1
+2024-12-09 01:07:02,241 - INFO - supporting data file UUID: 4412b7d6-86db-4616-9dd2-2c32ee02560f.
+2024-12-09 01:07:02,241 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_cc-pvdz-dk_ne_28.4412b7d6-86db-4616-9dd2-2c32ee02560f.gz.
+2024-12-09 01:07:02,241 - INFO - assuming FCIDUMP_d_1.68_b_cc-pvdz-dk_ne_28.4412b7d6-86db-4616-9dd2-2c32ee02560f.gz is an FCIDUMP file.
+2024-12-09 01:07:02,262 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,262 - INFO - instance_data_object_uuid 4412b7d6-86db-4616-9dd2-2c32ee02560f is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,262 - INFO - task UUID: 61ad4cfe-b057-4dd8-bd06-ed56347745c1...
+2024-12-09 01:07:02,263 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:02,263 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:02,263 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:02,264 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,265 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,265 - INFO - number of supporting files: 1
+2024-12-09 01:07:02,266 - INFO - supporting data file UUID: cdf017c4-7c30-4274-9567-f5e55a6ba857.
+2024-12-09 01:07:02,266 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz.
+2024-12-09 01:07:02,266 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz is an FCIDUMP file.
+2024-12-09 01:07:02,287 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,287 - INFO - instance_data_object_uuid cdf017c4-7c30-4274-9567-f5e55a6ba857 is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,288 - INFO - task UUID: fc25a232-d249-4e1c-a9ec-360cab33f779...
+2024-12-09 01:07:02,288 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:02,288 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:02,288 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:02,290 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,291 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,291 - INFO - number of supporting files: 1
+2024-12-09 01:07:02,291 - INFO - supporting data file UUID: d9341cde-90e8-4d1e-beb2-4e40246d31ce.
+2024-12-09 01:07:02,291 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz.
+2024-12-09 01:07:02,291 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz is an FCIDUMP file.
+2024-12-09 01:07:02,313 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,313 - INFO - instance_data_object_uuid d9341cde-90e8-4d1e-beb2-4e40246d31ce is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,313 - INFO - task UUID: b99ec02f-b46a-43fe-8a87-1b3286e072d8...
+2024-12-09 01:07:02,313 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:02,314 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:02,314 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:02,315 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,316 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,316 - INFO - number of supporting files: 1
+2024-12-09 01:07:02,317 - INFO - supporting data file UUID: 5439a548-153b-4990-be12-f0e33c30fe63.
+2024-12-09 01:07:02,317 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_cc-pvdz-dk_ne_12.5439a548-153b-4990-be12-f0e33c30fe63.gz.
+2024-12-09 01:07:02,317 - INFO - assuming FCIDUMP_d_2.0_b_cc-pvdz-dk_ne_12.5439a548-153b-4990-be12-f0e33c30fe63.gz is an FCIDUMP file.
+2024-12-09 01:07:02,335 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,335 - INFO - instance_data_object_uuid 5439a548-153b-4990-be12-f0e33c30fe63 is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,335 - INFO - task UUID: 8874bf11-f594-41df-b8a0-d2a7441904a1...
+2024-12-09 01:07:02,335 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:02,336 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:02,336 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:02,337 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,338 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,338 - INFO - number of supporting files: 1
+2024-12-09 01:07:02,338 - INFO - supporting data file UUID: e2995852-9911-4021-a82f-5b14ddb2d5c8.
+2024-12-09 01:07:02,338 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_cc-pvdz-dk_ne_28.e2995852-9911-4021-a82f-5b14ddb2d5c8.gz.
+2024-12-09 01:07:02,338 - INFO - assuming FCIDUMP_d_2.0_b_cc-pvdz-dk_ne_28.e2995852-9911-4021-a82f-5b14ddb2d5c8.gz is an FCIDUMP file.
+2024-12-09 01:07:02,352 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,353 - INFO - instance_data_object_uuid e2995852-9911-4021-a82f-5b14ddb2d5c8 is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,353 - INFO - task UUID: 202e6184-1e7d-4c02-a82a-f588b6abf809...
+2024-12-09 01:07:02,353 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:02,353 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:02,353 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:02,354 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,355 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,355 - INFO - number of supporting files: 1
+2024-12-09 01:07:02,355 - INFO - supporting data file UUID: 67acc90d-1a9e-49a7-98a1-8ca643dca272.
+2024-12-09 01:07:02,355 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz.
+2024-12-09 01:07:02,355 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz is an FCIDUMP file.
+2024-12-09 01:07:02,369 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,370 - INFO - instance_data_object_uuid 67acc90d-1a9e-49a7-98a1-8ca643dca272 is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,370 - INFO - task UUID: 7c8f0a36-cda5-4b33-bb46-4e58a15b37a1...
+2024-12-09 01:07:02,370 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:02,370 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:02,370 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:02,371 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,372 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,372 - INFO - number of supporting files: 1
+2024-12-09 01:07:02,372 - INFO - supporting data file UUID: 01d526fb-276e-4369-85d4-66a553a1d02e.
+2024-12-09 01:07:02,372 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz.
+2024-12-09 01:07:02,372 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz is an FCIDUMP file.
+2024-12-09 01:07:02,386 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,387 - INFO - instance_data_object_uuid 01d526fb-276e-4369-85d4-66a553a1d02e is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,387 - INFO - task UUID: cbab5937-5e2f-4f3f-819e-ede8b66d7238...
+2024-12-09 01:07:02,387 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:02,387 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:02,387 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:02,388 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,389 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,389 - INFO - number of supporting files: 1
+2024-12-09 01:07:02,389 - INFO - supporting data file UUID: b0eb2de4-1286-4cfb-8724-e5e4bfc7a4f4.
+2024-12-09 01:07:02,389 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_cc-pvdz-dk_ne_12.b0eb2de4-1286-4cfb-8724-e5e4bfc7a4f4.gz.
+2024-12-09 01:07:02,389 - INFO - assuming FCIDUMP_d_3.0_b_cc-pvdz-dk_ne_12.b0eb2de4-1286-4cfb-8724-e5e4bfc7a4f4.gz is an FCIDUMP file.
+2024-12-09 01:07:02,403 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,404 - INFO - instance_data_object_uuid b0eb2de4-1286-4cfb-8724-e5e4bfc7a4f4 is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,404 - INFO - task UUID: c28e09e1-5983-42f7-9ecb-b271438ebcc8...
+2024-12-09 01:07:02,404 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:02,404 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:02,404 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:02,405 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,406 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,406 - INFO - number of supporting files: 1
+2024-12-09 01:07:02,406 - INFO - supporting data file UUID: 2101e6fa-9fb3-4697-98be-25a4e0de2079.
+2024-12-09 01:07:02,406 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_cc-pvdz-dk_ne_28.2101e6fa-9fb3-4697-98be-25a4e0de2079.gz.
+2024-12-09 01:07:02,406 - INFO - assuming FCIDUMP_d_3.0_b_cc-pvdz-dk_ne_28.2101e6fa-9fb3-4697-98be-25a4e0de2079.gz is an FCIDUMP file.
+2024-12-09 01:07:02,420 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,420 - INFO - instance_data_object_uuid 2101e6fa-9fb3-4697-98be-25a4e0de2079 is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,421 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
+2024-12-09 01:07:02,421 - INFO - problem_instance UUID: 7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13
+2024-12-09 01:07:02,421 - INFO - problem_instance short name: planted_solution_0005
+2024-12-09 01:07:02,421 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:02,421 - INFO - task UUID: a41a284c-7baa-438e-9323-532091c7a78f...
+2024-12-09 01:07:02,422 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,422 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,422 - INFO - number of supporting files: 1
+2024-12-09 01:07:02,422 - INFO - supporting data file UUID: 0ddeaaab-a6ef-436b-8189-290afa6408ea.
+2024-12-09 01:07:02,422 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz.
+2024-12-09 01:07:02,422 - INFO - assuming fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz is an FCIDUMP file.
+2024-12-09 01:07:02,437 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,437 - INFO - instance_data_object_uuid 0ddeaaab-a6ef-436b-8189-290afa6408ea is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,437 - INFO - parsing ../problem_instances/problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json
+2024-12-09 01:07:02,438 - INFO - problem_instance UUID: bcc86483-2a7e-4271-b6fc-238ef5e682f6
+2024-12-09 01:07:02,438 - INFO - problem_instance short name: VO_0
+2024-12-09 01:07:02,438 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:02,438 - INFO - task UUID: 63c089b2-1940-4301-89d6-93ecc98c07f1...
+2024-12-09 01:07:02,439 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,439 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,439 - INFO - number of supporting files: 2
+2024-12-09 01:07:02,439 - INFO - supporting data file UUID: c6137fbe-c5ef-4572-9e3a-3261e9acaca0.
+2024-12-09 01:07:02,439 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.VO_vdz.c6137fbe-c5ef-4572-9e3a-3261e9acaca0.gz.
+2024-12-09 01:07:02,439 - INFO - assuming fcidump.VO_vdz.c6137fbe-c5ef-4572-9e3a-3261e9acaca0.gz is an FCIDUMP file.
+2024-12-09 01:07:02,454 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,454 - INFO - instance_data_object_uuid c6137fbe-c5ef-4572-9e3a-3261e9acaca0 is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,454 - INFO - supporting data file UUID: 033989fa-5cc5-4ca2-8e7a-a567b823a18f.
+2024-12-09 01:07:02,454 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/VO_vdz.033989fa-5cc5-4ca2-8e7a-a567b823a18f.chk.
+2024-12-09 01:07:02,454 - INFO - assuming VO_vdz.033989fa-5cc5-4ca2-8e7a-a567b823a18f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:02,454 - INFO - parsing ../problem_instances/problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json
+2024-12-09 01:07:02,455 - INFO - problem_instance UUID: 25fd617b-8e7f-4422-9e97-cc3f6b0d3876
+2024-12-09 01:07:02,455 - INFO - problem_instance short name: h2_c_o_0
+2024-12-09 01:07:02,455 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:02,455 - INFO - task UUID: d58cb72b-e144-4164-aec0-309aaef6394c...
+2024-12-09 01:07:02,456 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,456 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,456 - INFO - number of supporting files: 2
+2024-12-09 01:07:02,456 - INFO - supporting data file UUID: d3d8851e-f3df-490c-975a-467933bd9fa1.
+2024-12-09 01:07:02,456 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz.
+2024-12-09 01:07:02,456 - INFO - assuming fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz is an FCIDUMP file.
+2024-12-09 01:07:02,471 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,471 - INFO - instance_data_object_uuid d3d8851e-f3df-490c-975a-467933bd9fa1 is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,471 - INFO - supporting data file UUID: 25a78420-0b29-4de5-acdc-104aa0f0b9fb.
+2024-12-09 01:07:02,471 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk.
+2024-12-09 01:07:02,471 - INFO - assuming h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:02,471 - INFO - task UUID: ed09e1bf-40f3-4bf0-b9c7-7bb1990c5cae...
+2024-12-09 01:07:02,473 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,473 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,473 - INFO - number of supporting files: 2
+2024-12-09 01:07:02,473 - INFO - supporting data file UUID: f1c78add-0e23-423a-bb96-f1370626aa47.
+2024-12-09 01:07:02,474 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_c_o_cc-pVTZ.f1c78add-0e23-423a-bb96-f1370626aa47.gz.
+2024-12-09 01:07:02,474 - INFO - assuming fcidump.h2_c_o_cc-pVTZ.f1c78add-0e23-423a-bb96-f1370626aa47.gz is an FCIDUMP file.
+2024-12-09 01:07:02,488 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,489 - INFO - instance_data_object_uuid f1c78add-0e23-423a-bb96-f1370626aa47 is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,489 - INFO - supporting data file UUID: 30bd24e2-947b-4917-89bb-8bdb17406ff5.
+2024-12-09 01:07:02,489 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_c_o_cc-pVTZ.30bd24e2-947b-4917-89bb-8bdb17406ff5.chk.
+2024-12-09 01:07:02,489 - INFO - assuming h2_c_o_cc-pVTZ.30bd24e2-947b-4917-89bb-8bdb17406ff5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:02,489 - INFO - parsing ../problem_instances/problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json
+2024-12-09 01:07:02,489 - INFO - problem_instance UUID: c1e4c7dd-2dc4-4dd0-889d-fb34f602965a
+2024-12-09 01:07:02,489 - INFO - problem_instance short name: Ti_0
+2024-12-09 01:07:02,489 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:02,489 - INFO - task UUID: ab61c91a-68ea-401f-a3ad-392e83ee802e...
+2024-12-09 01:07:02,490 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,490 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,491 - INFO - number of supporting files: 2
+2024-12-09 01:07:02,491 - INFO - supporting data file UUID: cdae3a0c-d613-4375-ab65-7088244b54ef.
+2024-12-09 01:07:02,491 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti0_vdz.cdae3a0c-d613-4375-ab65-7088244b54ef.gz.
+2024-12-09 01:07:02,491 - INFO - assuming fcidump.Ti0_vdz.cdae3a0c-d613-4375-ab65-7088244b54ef.gz is an FCIDUMP file.
+2024-12-09 01:07:02,505 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,506 - INFO - instance_data_object_uuid cdae3a0c-d613-4375-ab65-7088244b54ef is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,506 - INFO - supporting data file UUID: 83c3df6f-5621-477f-8fad-7bddcb60c363.
+2024-12-09 01:07:02,506 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Ti0_vdz.83c3df6f-5621-477f-8fad-7bddcb60c363.chk.
+2024-12-09 01:07:02,506 - INFO - assuming Ti0_vdz.83c3df6f-5621-477f-8fad-7bddcb60c363.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:02,506 - INFO - task UUID: 0c023ffe-8453-4f5f-b29e-7863589fb191...
+2024-12-09 01:07:02,507 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,507 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,507 - INFO - number of supporting files: 2
+2024-12-09 01:07:02,507 - INFO - supporting data file UUID: 7766bf7c-05db-4294-b125-6f0110aa9407.
+2024-12-09 01:07:02,507 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti0_vtz.7766bf7c-05db-4294-b125-6f0110aa9407.gz.
+2024-12-09 01:07:02,507 - INFO - assuming fcidump.Ti0_vtz.7766bf7c-05db-4294-b125-6f0110aa9407.gz is an FCIDUMP file.
+2024-12-09 01:07:02,522 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,522 - INFO - instance_data_object_uuid 7766bf7c-05db-4294-b125-6f0110aa9407 is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,523 - INFO - supporting data file UUID: 0eb3da83-59f1-46f9-9704-11784014a6c2.
+2024-12-09 01:07:02,523 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Ti0_vtz.0eb3da83-59f1-46f9-9704-11784014a6c2.chk.
+2024-12-09 01:07:02,523 - INFO - assuming Ti0_vtz.0eb3da83-59f1-46f9-9704-11784014a6c2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:02,523 - INFO - parsing ../problem_instances/problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json
+2024-12-09 01:07:02,523 - INFO - problem_instance UUID: 68f1a091-8652-4095-ba31-56f0e02e27d3
+2024-12-09 01:07:02,523 - INFO - problem_instance short name: si_o_0
+2024-12-09 01:07:02,523 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:02,523 - INFO - task UUID: 88a6b9fd-e159-4059-9ee5-ba718fd624dc...
+2024-12-09 01:07:02,524 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,524 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,524 - INFO - number of supporting files: 2
+2024-12-09 01:07:02,524 - INFO - supporting data file UUID: ab244b36-ab52-4cce-b50a-2b04d8c548e7.
+2024-12-09 01:07:02,524 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz.
+2024-12-09 01:07:02,525 - INFO - assuming fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz is an FCIDUMP file.
+2024-12-09 01:07:02,539 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,539 - INFO - instance_data_object_uuid ab244b36-ab52-4cce-b50a-2b04d8c548e7 is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,539 - INFO - supporting data file UUID: c2098b79-b369-4b4b-be59-d4e3953debbd.
+2024-12-09 01:07:02,539 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk.
+2024-12-09 01:07:02,539 - INFO - assuming si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:02,540 - INFO - task UUID: cca08104-f5f6-407f-9c62-faadc8f29bec...
+2024-12-09 01:07:02,541 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,541 - INFO - number of orbitals:  114
+2024-12-09 01:07:02,541 - INFO - too many orbitals!  we are only considering max_num_orbitals 100.
+2024-12-09 01:07:02,541 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:02,541 - INFO - moving on ...
+2024-12-09 01:07:02,541 - INFO - task UUID: 8aa559b0-3aae-4850-a2d7-14e037ce26c0...
+2024-12-09 01:07:02,542 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,542 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,542 - INFO - number of supporting files: 2
+2024-12-09 01:07:02,542 - INFO - supporting data file UUID: 1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7.
+2024-12-09 01:07:02,542 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVTZ.1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7.gz.
+2024-12-09 01:07:02,542 - INFO - assuming fcidump.si_o_cc-pVTZ.1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7.gz is an FCIDUMP file.
+2024-12-09 01:07:02,557 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,557 - INFO - instance_data_object_uuid 1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7 is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,557 - INFO - supporting data file UUID: b37630a8-c0e0-4a2f-950f-b132623cf31c.
+2024-12-09 01:07:02,557 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_o_cc-pVTZ.b37630a8-c0e0-4a2f-950f-b132623cf31c.chk.
+2024-12-09 01:07:02,557 - INFO - assuming si_o_cc-pVTZ.b37630a8-c0e0-4a2f-950f-b132623cf31c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:02,557 - INFO - parsing ../problem_instances/problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json
+2024-12-09 01:07:02,558 - INFO - problem_instance UUID: 9bd9cde6-6daa-441a-984e-ae1c1c051e91
+2024-12-09 01:07:02,558 - INFO - problem_instance short name: n2_0
+2024-12-09 01:07:02,558 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:02,558 - INFO - task UUID: b9c35349-927d-47d5-8e0c-e054bbf4e4e0...
+2024-12-09 01:07:02,559 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,559 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,559 - INFO - number of supporting files: 2
+2024-12-09 01:07:02,559 - INFO - supporting data file UUID: 60c52c22-d27a-4544-8b9c-6022507611f9.
+2024-12-09 01:07:02,559 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz.
+2024-12-09 01:07:02,559 - INFO - assuming fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz is an FCIDUMP file.
+2024-12-09 01:07:02,574 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,574 - INFO - instance_data_object_uuid 60c52c22-d27a-4544-8b9c-6022507611f9 is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,574 - INFO - supporting data file UUID: a107e4ce-0b43-437a-8c59-c2c249d1798d.
+2024-12-09 01:07:02,574 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk.
+2024-12-09 01:07:02,574 - INFO - assuming n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:02,574 - INFO - task UUID: 9eed79e4-b195-4474-b280-fe9166a7a241...
+2024-12-09 01:07:02,575 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,575 - INFO - number of orbitals:  110
+2024-12-09 01:07:02,576 - INFO - too many orbitals!  we are only considering max_num_orbitals 100.
+2024-12-09 01:07:02,576 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:02,576 - INFO - moving on ...
+2024-12-09 01:07:02,576 - INFO - task UUID: 666185aa-b65d-4f73-8846-ae9693388d9d...
+2024-12-09 01:07:02,577 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,577 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,577 - INFO - number of supporting files: 2
+2024-12-09 01:07:02,577 - INFO - supporting data file UUID: 48512c28-04a3-4e3b-b6b2-3e4b654c1887.
+2024-12-09 01:07:02,577 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVTZ.48512c28-04a3-4e3b-b6b2-3e4b654c1887.gz.
+2024-12-09 01:07:02,577 - INFO - assuming fcidump.n2_cc-pVTZ.48512c28-04a3-4e3b-b6b2-3e4b654c1887.gz is an FCIDUMP file.
+2024-12-09 01:07:02,592 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,592 - INFO - instance_data_object_uuid 48512c28-04a3-4e3b-b6b2-3e4b654c1887 is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,592 - INFO - supporting data file UUID: 5235f91b-19a0-4122-b54f-99051ccf0480.
+2024-12-09 01:07:02,592 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVTZ.5235f91b-19a0-4122-b54f-99051ccf0480.chk.
+2024-12-09 01:07:02,592 - INFO - assuming n2_cc-pVTZ.5235f91b-19a0-4122-b54f-99051ccf0480.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:02,592 - INFO - parsing ../problem_instances/problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json
+2024-12-09 01:07:02,592 - INFO - problem_instance UUID: 0c1dfb55-f021-409a-80b1-79c8c2908095
+2024-12-09 01:07:02,592 - INFO - problem_instance short name: si2_h6_0
+2024-12-09 01:07:02,592 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:02,592 - INFO - task UUID: 109f95c5-8561-458c-8f41-72be596b87e6...
+2024-12-09 01:07:02,594 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,594 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,594 - INFO - number of supporting files: 2
+2024-12-09 01:07:02,594 - INFO - supporting data file UUID: bdb74fe0-4d88-4e9f-8354-7ff891c21b5b.
+2024-12-09 01:07:02,594 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si2_h6_cc-pVDZ.bdb74fe0-4d88-4e9f-8354-7ff891c21b5b.gz.
+2024-12-09 01:07:02,594 - INFO - assuming fcidump.si2_h6_cc-pVDZ.bdb74fe0-4d88-4e9f-8354-7ff891c21b5b.gz is an FCIDUMP file.
+2024-12-09 01:07:02,609 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,609 - INFO - instance_data_object_uuid bdb74fe0-4d88-4e9f-8354-7ff891c21b5b is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,609 - INFO - supporting data file UUID: 6494dcb3-de3a-4bd2-bd92-a121241b95aa.
+2024-12-09 01:07:02,609 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si2_h6_cc-pVDZ.6494dcb3-de3a-4bd2-bd92-a121241b95aa.chk.
+2024-12-09 01:07:02,609 - INFO - assuming si2_h6_cc-pVDZ.6494dcb3-de3a-4bd2-bd92-a121241b95aa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:02,609 - INFO - parsing ../problem_instances/problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json
+2024-12-09 01:07:02,610 - INFO - problem_instance UUID: 162f41da-af43-427c-a8bc-ae9fa97ace95
+2024-12-09 01:07:02,610 - INFO - problem_instance short name: O_0
+2024-12-09 01:07:02,610 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:02,610 - INFO - task UUID: 402d5237-16a3-4eb8-8bd4-5dcf2cb14c36...
+2024-12-09 01:07:02,611 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,612 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,612 - INFO - number of supporting files: 2
+2024-12-09 01:07:02,612 - INFO - supporting data file UUID: c3e26bde-f8e2-4e34-a833-9176dc6c5d58.
+2024-12-09 01:07:02,612 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz.
+2024-12-09 01:07:02,612 - INFO - assuming fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz is an FCIDUMP file.
+2024-12-09 01:07:02,627 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,627 - INFO - instance_data_object_uuid c3e26bde-f8e2-4e34-a833-9176dc6c5d58 is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,627 - INFO - supporting data file UUID: ea4019d6-415e-4efd-8627-d973327ce19e.
+2024-12-09 01:07:02,627 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk.
+2024-12-09 01:07:02,627 - INFO - assuming O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:02,627 - INFO - task UUID: b4e88a1e-f05f-4ff7-bd91-b24a5073c6ca...
+2024-12-09 01:07:02,628 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,628 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,628 - INFO - number of supporting files: 2
+2024-12-09 01:07:02,628 - INFO - supporting data file UUID: 31ade416-8bd1-4671-953c-c62f281cd96d.
+2024-12-09 01:07:02,629 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vqz.31ade416-8bd1-4671-953c-c62f281cd96d.gz.
+2024-12-09 01:07:02,629 - INFO - assuming fcidump.O0_vqz.31ade416-8bd1-4671-953c-c62f281cd96d.gz is an FCIDUMP file.
+2024-12-09 01:07:02,643 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,643 - INFO - instance_data_object_uuid 31ade416-8bd1-4671-953c-c62f281cd96d is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,643 - INFO - supporting data file UUID: 2b1cc7fa-5247-4518-8fdb-3e467de4c483.
+2024-12-09 01:07:02,643 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vqz.2b1cc7fa-5247-4518-8fdb-3e467de4c483.chk.
+2024-12-09 01:07:02,644 - INFO - assuming O0_vqz.2b1cc7fa-5247-4518-8fdb-3e467de4c483.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:02,644 - INFO - task UUID: 85a3a8d6-f2c7-458c-bbc3-25fd76d9afc0...
+2024-12-09 01:07:02,645 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,645 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,645 - INFO - number of supporting files: 2
+2024-12-09 01:07:02,645 - INFO - supporting data file UUID: 1661aaae-621a-430d-990a-bcbbbe270dfb.
+2024-12-09 01:07:02,645 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.gz.
+2024-12-09 01:07:02,645 - INFO - assuming fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.gz is an FCIDUMP file.
+2024-12-09 01:07:02,660 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,660 - INFO - instance_data_object_uuid 1661aaae-621a-430d-990a-bcbbbe270dfb is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,660 - INFO - supporting data file UUID: dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.
+2024-12-09 01:07:02,660 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vtz.dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.chk.
+2024-12-09 01:07:02,660 - INFO - assuming O0_vtz.dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:02,660 - INFO - parsing ../problem_instances/problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
+2024-12-09 01:07:02,661 - INFO - problem_instance UUID: 8a3787cc-d3d0-42a8-d9a9-7de2aed45208
+2024-12-09 01:07:02,661 - INFO - problem_instance short name: mo_n2_pincer
+2024-12-09 01:07:02,661 - INFO - contains 16 associated tasks (Hamiltonians).
+2024-12-09 01:07:02,661 - INFO - task UUID: aaae8d93-cb88-41ee-8f11-c70cc9b0d7fb...
+2024-12-09 01:07:02,661 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:02,661 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:02,661 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:02,662 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,663 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,663 - INFO - number of supporting files: 1
+2024-12-09 01:07:02,663 - INFO - supporting data file UUID: 4476d0ff-9618-4774-9619-e3f223249cea.
+2024-12-09 01:07:02,663 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.16_ts_1over4a_noncan_0.2_new.4476d0ff-9618-4774-9619-e3f223249cea.gz.
+2024-12-09 01:07:02,663 - INFO - assuming fcidump.16_ts_1over4a_noncan_0.2_new.4476d0ff-9618-4774-9619-e3f223249cea.gz is an FCIDUMP file.
+2024-12-09 01:07:02,677 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,678 - INFO - instance_data_object_uuid 4476d0ff-9618-4774-9619-e3f223249cea is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,678 - INFO - task UUID: 5547bb48-fac6-4426-91ad-c4853ce421aa...
+2024-12-09 01:07:02,678 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:02,678 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:02,678 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:02,679 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,680 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,680 - INFO - number of supporting files: 1
+2024-12-09 01:07:02,680 - INFO - supporting data file UUID: d74d0c01-8507-445b-bec1-f02bafbbfaab.
+2024-12-09 01:07:02,680 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.17_ts_1over4a_noncan_0.2_new.d74d0c01-8507-445b-bec1-f02bafbbfaab.gz.
+2024-12-09 01:07:02,680 - INFO - assuming fcidump.17_ts_1over4a_noncan_0.2_new.d74d0c01-8507-445b-bec1-f02bafbbfaab.gz is an FCIDUMP file.
+2024-12-09 01:07:02,695 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,695 - INFO - instance_data_object_uuid d74d0c01-8507-445b-bec1-f02bafbbfaab is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,695 - INFO - task UUID: db75bf65-181b-40c2-b978-26453437c2b0...
+2024-12-09 01:07:02,695 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:02,695 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:02,695 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:02,696 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,697 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,697 - INFO - number of supporting files: 1
+2024-12-09 01:07:02,697 - INFO - supporting data file UUID: f6516937-6182-4dae-a39c-f94c0d72bf70.
+2024-12-09 01:07:02,697 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.18_I_noncan_0.2_new.f6516937-6182-4dae-a39c-f94c0d72bf70.gz.
+2024-12-09 01:07:02,697 - INFO - assuming fcidump.18_I_noncan_0.2_new.f6516937-6182-4dae-a39c-f94c0d72bf70.gz is an FCIDUMP file.
+2024-12-09 01:07:02,712 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,712 - INFO - instance_data_object_uuid f6516937-6182-4dae-a39c-f94c0d72bf70 is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,712 - INFO - task UUID: ab482d50-9a85-48d9-aa17-83dcbb38614b...
+2024-12-09 01:07:02,712 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:02,712 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:02,712 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:02,714 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,714 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,714 - INFO - number of supporting files: 1
+2024-12-09 01:07:02,714 - INFO - supporting data file UUID: 53abfc75-37a3-440c-a023-6e4cbffecd6a.
+2024-12-09 01:07:02,714 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.19_I_noncan_0.2_new.53abfc75-37a3-440c-a023-6e4cbffecd6a.gz.
+2024-12-09 01:07:02,714 - INFO - assuming fcidump.19_I_noncan_0.2_new.53abfc75-37a3-440c-a023-6e4cbffecd6a.gz is an FCIDUMP file.
+2024-12-09 01:07:02,729 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,730 - INFO - instance_data_object_uuid 53abfc75-37a3-440c-a023-6e4cbffecd6a is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,730 - INFO - task UUID: b628f4be-582f-4f23-96eb-c8b9e0005e4a...
+2024-12-09 01:07:02,730 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:02,730 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:02,730 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:02,731 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,732 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,732 - INFO - number of supporting files: 1
+2024-12-09 01:07:02,732 - INFO - supporting data file UUID: 3527a125-6e74-4df9-a9ac-ebba7d8b84ff.
+2024-12-09 01:07:02,732 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz.
+2024-12-09 01:07:02,732 - INFO - assuming fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz is an FCIDUMP file.
+2024-12-09 01:07:02,747 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,747 - INFO - instance_data_object_uuid 3527a125-6e74-4df9-a9ac-ebba7d8b84ff is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,747 - INFO - task UUID: c436c481-00d1-49ec-8d0e-0a5e83a8df19...
+2024-12-09 01:07:02,747 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:02,747 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:02,747 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:02,749 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,749 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,749 - INFO - number of supporting files: 1
+2024-12-09 01:07:02,749 - INFO - supporting data file UUID: 7fc6d81a-8e1c-436f-ade2-93aed1dfee42.
+2024-12-09 01:07:02,749 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz.
+2024-12-09 01:07:02,749 - INFO - assuming fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz is an FCIDUMP file.
+2024-12-09 01:07:02,764 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,764 - INFO - instance_data_object_uuid 7fc6d81a-8e1c-436f-ade2-93aed1dfee42 is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,764 - INFO - task UUID: 349e9cbe-d675-411f-b6b8-be846c27902c...
+2024-12-09 01:07:02,764 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:02,764 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:02,764 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:02,765 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,766 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,766 - INFO - number of supporting files: 1
+2024-12-09 01:07:02,766 - INFO - supporting data file UUID: 2e1dab84-5b1a-4521-8d36-78117ab88bbd.
+2024-12-09 01:07:02,766 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.22_pc-_noncan_0.2_new.2e1dab84-5b1a-4521-8d36-78117ab88bbd.gz.
+2024-12-09 01:07:02,766 - INFO - assuming fcidump.22_pc-_noncan_0.2_new.2e1dab84-5b1a-4521-8d36-78117ab88bbd.gz is an FCIDUMP file.
+2024-12-09 01:07:02,781 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,781 - INFO - instance_data_object_uuid 2e1dab84-5b1a-4521-8d36-78117ab88bbd is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,781 - INFO - task UUID: 3eccbccf-e84a-44b9-b775-cef772cd84f0...
+2024-12-09 01:07:02,781 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:02,781 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:02,781 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:02,782 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,783 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,783 - INFO - number of supporting files: 1
+2024-12-09 01:07:02,783 - INFO - supporting data file UUID: 21b0efe8-adc7-44c2-ac49-671cc4b4a1ee.
+2024-12-09 01:07:02,783 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.23_pc-_noncan_0.2_new.21b0efe8-adc7-44c2-ac49-671cc4b4a1ee.gz.
+2024-12-09 01:07:02,783 - INFO - assuming fcidump.23_pc-_noncan_0.2_new.21b0efe8-adc7-44c2-ac49-671cc4b4a1ee.gz is an FCIDUMP file.
+2024-12-09 01:07:02,798 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,798 - INFO - instance_data_object_uuid 21b0efe8-adc7-44c2-ac49-671cc4b4a1ee is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,798 - INFO - task UUID: 4c240146-6b8b-4fa5-88e4-41cbd39c8ac3...
+2024-12-09 01:07:02,798 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:02,798 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:02,798 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:02,800 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,800 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,800 - INFO - number of supporting files: 1
+2024-12-09 01:07:02,800 - INFO - supporting data file UUID: b96f67e6-fafe-4ccd-ac6f-67afb52f3835.
+2024-12-09 01:07:02,800 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz.
+2024-12-09 01:07:02,800 - INFO - assuming fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz is an FCIDUMP file.
+2024-12-09 01:07:02,815 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,816 - INFO - instance_data_object_uuid b96f67e6-fafe-4ccd-ac6f-67afb52f3835 is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,816 - INFO - task UUID: c582e543-075c-4fa1-b189-5e7455286d82...
+2024-12-09 01:07:02,816 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:02,816 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:02,816 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:02,817 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,818 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,818 - INFO - number of supporting files: 1
+2024-12-09 01:07:02,818 - INFO - supporting data file UUID: 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.
+2024-12-09 01:07:02,818 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz.
+2024-12-09 01:07:02,818 - INFO - assuming fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz is an FCIDUMP file.
+2024-12-09 01:07:02,833 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,833 - INFO - instance_data_object_uuid 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4 is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,833 - INFO - task UUID: 3fa3940d-8a68-44ae-9223-7346404651e6...
+2024-12-09 01:07:02,833 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:02,833 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:02,833 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:02,834 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,835 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,835 - INFO - number of supporting files: 1
+2024-12-09 01:07:02,835 - INFO - supporting data file UUID: bed1771c-394c-44e6-93e3-ca41732326d2.
+2024-12-09 01:07:02,835 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz.
+2024-12-09 01:07:02,835 - INFO - assuming fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz is an FCIDUMP file.
+2024-12-09 01:07:02,852 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,853 - INFO - instance_data_object_uuid bed1771c-394c-44e6-93e3-ca41732326d2 is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,853 - INFO - task UUID: eadd62e9-ee3d-4193-94de-7735a529edce...
+2024-12-09 01:07:02,853 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:02,853 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:02,853 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:02,854 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,855 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,855 - INFO - number of supporting files: 1
+2024-12-09 01:07:02,855 - INFO - supporting data file UUID: 98016425-092d-41a4-b397-9b4b237c582a.
+2024-12-09 01:07:02,855 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz.
+2024-12-09 01:07:02,855 - INFO - assuming fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz is an FCIDUMP file.
+2024-12-09 01:07:02,869 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,870 - INFO - instance_data_object_uuid 98016425-092d-41a4-b397-9b4b237c582a is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,870 - INFO - task UUID: b900c4a3-fe87-4df7-96b7-2767ccdc1d56...
+2024-12-09 01:07:02,870 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:02,870 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:02,870 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:02,871 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,872 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,872 - INFO - number of supporting files: 1
+2024-12-09 01:07:02,872 - INFO - supporting data file UUID: e03635b0-a537-4a58-9f3e-c7114715e47d.
+2024-12-09 01:07:02,872 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz.
+2024-12-09 01:07:02,872 - INFO - assuming fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz is an FCIDUMP file.
+2024-12-09 01:07:02,887 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,887 - INFO - instance_data_object_uuid e03635b0-a537-4a58-9f3e-c7114715e47d is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,887 - INFO - task UUID: 7fc4c1d7-3469-40a3-9cd8-4354b6acf01d...
+2024-12-09 01:07:02,887 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:02,887 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:02,888 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:02,889 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,889 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,889 - INFO - number of supporting files: 1
+2024-12-09 01:07:02,889 - INFO - supporting data file UUID: f7797f63-30ab-40e0-8ca6-042c9aa932b4.
+2024-12-09 01:07:02,890 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz.
+2024-12-09 01:07:02,890 - INFO - assuming fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz is an FCIDUMP file.
+2024-12-09 01:07:02,905 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,905 - INFO - instance_data_object_uuid f7797f63-30ab-40e0-8ca6-042c9aa932b4 is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,905 - INFO - task UUID: 09b81c3d-aee1-4bc3-98ce-a72da477b108...
+2024-12-09 01:07:02,905 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:02,906 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:02,906 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:02,907 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,908 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,908 - INFO - number of supporting files: 1
+2024-12-09 01:07:02,908 - INFO - supporting data file UUID: e701d53e-63fe-47f1-b727-39457c9207e6.
+2024-12-09 01:07:02,908 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz.
+2024-12-09 01:07:02,908 - INFO - assuming fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz is an FCIDUMP file.
+2024-12-09 01:07:02,923 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,924 - INFO - instance_data_object_uuid e701d53e-63fe-47f1-b727-39457c9207e6 is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,924 - INFO - task UUID: 87d59f7c-e397-42dc-aa6e-00200d8697aa...
+2024-12-09 01:07:02,924 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:02,924 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:02,924 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:02,925 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,926 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,926 - INFO - number of supporting files: 1
+2024-12-09 01:07:02,926 - INFO - supporting data file UUID: 21abd0b3-b2cb-4a8a-812e-a8706542f429.
+2024-12-09 01:07:02,926 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz.
+2024-12-09 01:07:02,926 - INFO - assuming fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz is an FCIDUMP file.
+2024-12-09 01:07:02,941 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,941 - INFO - instance_data_object_uuid 21abd0b3-b2cb-4a8a-812e-a8706542f429 is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,941 - INFO - parsing ../problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json
+2024-12-09 01:07:02,942 - INFO - problem_instance UUID: 674b572a-3d6d-4418-8cc2-4755d90367ee
+2024-12-09 01:07:02,942 - INFO - problem_instance short name: h3_c_s_h_0
+2024-12-09 01:07:02,942 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:02,942 - INFO - task UUID: ff159145-fd97-486b-bf16-fc766b362ea3...
+2024-12-09 01:07:02,943 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,943 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,943 - INFO - number of supporting files: 2
+2024-12-09 01:07:02,943 - INFO - supporting data file UUID: 65a71ea2-097e-472c-b96a-13ddf6a0962c.
+2024-12-09 01:07:02,943 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h3_c_s_h_cc-pVDZ.65a71ea2-097e-472c-b96a-13ddf6a0962c.gz.
+2024-12-09 01:07:02,943 - INFO - assuming fcidump.h3_c_s_h_cc-pVDZ.65a71ea2-097e-472c-b96a-13ddf6a0962c.gz is an FCIDUMP file.
+2024-12-09 01:07:02,958 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,959 - INFO - instance_data_object_uuid 65a71ea2-097e-472c-b96a-13ddf6a0962c is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,959 - INFO - supporting data file UUID: 2286fa4e-2324-4f1f-990e-6b397286e4d2.
+2024-12-09 01:07:02,959 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h3_c_s_h_cc-pVDZ.2286fa4e-2324-4f1f-990e-6b397286e4d2.chk.
+2024-12-09 01:07:02,959 - INFO - assuming h3_c_s_h_cc-pVDZ.2286fa4e-2324-4f1f-990e-6b397286e4d2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:02,959 - INFO - parsing ../problem_instances/problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json
+2024-12-09 01:07:02,959 - INFO - problem_instance UUID: e0f6ed02-6502-454b-bf2c-e7994e0510f4
+2024-12-09 01:07:02,959 - INFO - problem_instance short name: c_h4_0
+2024-12-09 01:07:02,959 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:02,959 - INFO - task UUID: 443371ce-c80d-450d-b281-ac1c4d5ecc4d...
+2024-12-09 01:07:02,960 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,961 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,961 - INFO - number of supporting files: 2
+2024-12-09 01:07:02,961 - INFO - supporting data file UUID: a7321b5d-4730-4ace-9ff8-734ec07f3fef.
+2024-12-09 01:07:02,961 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz.
+2024-12-09 01:07:02,961 - INFO - assuming fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz is an FCIDUMP file.
+2024-12-09 01:07:02,975 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,976 - INFO - instance_data_object_uuid a7321b5d-4730-4ace-9ff8-734ec07f3fef is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,976 - INFO - supporting data file UUID: 02b1e2b3-66f7-4004-9f27-94d407ab51e1.
+2024-12-09 01:07:02,976 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk.
+2024-12-09 01:07:02,976 - INFO - assuming c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:02,976 - INFO - task UUID: f936469c-1d1e-4295-a006-84a778c1714c...
+2024-12-09 01:07:02,977 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,978 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,978 - INFO - number of supporting files: 2
+2024-12-09 01:07:02,978 - INFO - supporting data file UUID: 47a5eadf-e31e-4c38-983f-8c75460463ea.
+2024-12-09 01:07:02,978 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h4_cc-pVTZ.47a5eadf-e31e-4c38-983f-8c75460463ea.gz.
+2024-12-09 01:07:02,978 - INFO - assuming fcidump.c_h4_cc-pVTZ.47a5eadf-e31e-4c38-983f-8c75460463ea.gz is an FCIDUMP file.
+2024-12-09 01:07:02,994 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:02,995 - INFO - instance_data_object_uuid 47a5eadf-e31e-4c38-983f-8c75460463ea is already in the feature database.  Skipping it!
+2024-12-09 01:07:02,995 - INFO - supporting data file UUID: 6e2fb98f-f4d8-47c9-a4f4-496999541f0d.
+2024-12-09 01:07:02,995 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h4_cc-pVTZ.6e2fb98f-f4d8-47c9-a4f4-496999541f0d.chk.
+2024-12-09 01:07:02,995 - INFO - assuming c_h4_cc-pVTZ.6e2fb98f-f4d8-47c9-a4f4-496999541f0d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:02,995 - INFO - parsing ../problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json
+2024-12-09 01:07:02,995 - INFO - problem_instance UUID: b1c5ac4e-9b94-4e89-9557-da2026933172
+2024-12-09 01:07:02,995 - INFO - problem_instance short name: c2_h6_0
+2024-12-09 01:07:02,995 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:02,995 - INFO - task UUID: 15a25e30-cba9-4f63-80a6-ef95a8c79d41...
+2024-12-09 01:07:02,996 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:02,997 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:02,997 - INFO - number of supporting files: 2
+2024-12-09 01:07:02,997 - INFO - supporting data file UUID: da21513f-c490-45e2-8ce9-1c7a511ca925.
+2024-12-09 01:07:02,997 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h6_cc-pVDZ.da21513f-c490-45e2-8ce9-1c7a511ca925.gz.
+2024-12-09 01:07:02,997 - INFO - assuming fcidump.c2_h6_cc-pVDZ.da21513f-c490-45e2-8ce9-1c7a511ca925.gz is an FCIDUMP file.
+2024-12-09 01:07:03,012 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,012 - INFO - instance_data_object_uuid da21513f-c490-45e2-8ce9-1c7a511ca925 is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,012 - INFO - supporting data file UUID: 3f2b2cd3-e675-403f-bea0-92e5f2a909aa.
+2024-12-09 01:07:03,012 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h6_cc-pVDZ.3f2b2cd3-e675-403f-bea0-92e5f2a909aa.chk.
+2024-12-09 01:07:03,012 - INFO - assuming c2_h6_cc-pVDZ.3f2b2cd3-e675-403f-bea0-92e5f2a909aa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:03,012 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
+2024-12-09 01:07:03,012 - INFO - problem_instance UUID: e0adafc5-789e-43e6-8f9e-e718da28de3a
+2024-12-09 01:07:03,012 - INFO - problem_instance short name: planted_solution_0004
+2024-12-09 01:07:03,012 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:03,013 - INFO - task UUID: c9809448-2f3d-40d4-858d-6288a4703af4...
+2024-12-09 01:07:03,014 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,014 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,014 - INFO - number of supporting files: 1
+2024-12-09 01:07:03,014 - INFO - supporting data file UUID: 52ddfe55-8758-448b-a6b1-3afdab85fdf4.
+2024-12-09 01:07:03,014 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0004.52ddfe55-8758-448b-a6b1-3afdab85fdf4.gz.
+2024-12-09 01:07:03,014 - INFO - assuming fcidump.planted_solution_0004.52ddfe55-8758-448b-a6b1-3afdab85fdf4.gz is an FCIDUMP file.
+2024-12-09 01:07:03,030 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,030 - INFO - instance_data_object_uuid 52ddfe55-8758-448b-a6b1-3afdab85fdf4 is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,030 - INFO - parsing ../problem_instances/problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json
+2024-12-09 01:07:03,030 - INFO - problem_instance UUID: e48e7467-1fcd-478b-a599-f4ce881c57b9
+2024-12-09 01:07:03,030 - INFO - problem_instance short name: li_f_0
+2024-12-09 01:07:03,030 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:03,030 - INFO - task UUID: 80043b93-039c-4d5a-abcb-84b8f25f7abb...
+2024-12-09 01:07:03,032 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,032 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,032 - INFO - number of supporting files: 2
+2024-12-09 01:07:03,032 - INFO - supporting data file UUID: 19cf5a4d-e90f-4ab1-a062-b20089724a63.
+2024-12-09 01:07:03,032 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz.
+2024-12-09 01:07:03,032 - INFO - assuming fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz is an FCIDUMP file.
+2024-12-09 01:07:03,047 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,047 - INFO - instance_data_object_uuid 19cf5a4d-e90f-4ab1-a062-b20089724a63 is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,047 - INFO - supporting data file UUID: e04452b6-2617-4dd7-a493-1d3e5e02639a.
+2024-12-09 01:07:03,047 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk.
+2024-12-09 01:07:03,047 - INFO - assuming li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:03,047 - INFO - task UUID: 0485949f-722c-49ee-a748-eec54801f021...
+2024-12-09 01:07:03,049 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,049 - INFO - number of orbitals:  110
+2024-12-09 01:07:03,049 - INFO - too many orbitals!  we are only considering max_num_orbitals 100.
+2024-12-09 01:07:03,049 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:03,049 - INFO - moving on ...
+2024-12-09 01:07:03,049 - INFO - task UUID: b80345ff-5df9-4fb3-86ab-0a25188b296d...
+2024-12-09 01:07:03,050 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,051 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,051 - INFO - number of supporting files: 2
+2024-12-09 01:07:03,051 - INFO - supporting data file UUID: c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.
+2024-12-09 01:07:03,051 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVTZ.c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.gz.
+2024-12-09 01:07:03,051 - INFO - assuming fcidump.li_f_cc-pVTZ.c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.gz is an FCIDUMP file.
+2024-12-09 01:07:03,066 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,066 - INFO - instance_data_object_uuid c0df5db1-1bc0-40f5-9cff-6aa2867aba7c is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,066 - INFO - supporting data file UUID: b2aa1a42-9ae2-4fb8-b947-725b7cfe1124.
+2024-12-09 01:07:03,066 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVTZ.b2aa1a42-9ae2-4fb8-b947-725b7cfe1124.chk.
+2024-12-09 01:07:03,066 - INFO - assuming li_f_cc-pVTZ.b2aa1a42-9ae2-4fb8-b947-725b7cfe1124.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:03,066 - INFO - parsing ../problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json
+2024-12-09 01:07:03,066 - INFO - problem_instance UUID: 379781b8-5732-492e-9fca-6fad3fc3692a
+2024-12-09 01:07:03,066 - INFO - problem_instance short name: c_h3_cl_0
+2024-12-09 01:07:03,066 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:03,066 - INFO - task UUID: 0667179a-19eb-44b9-a544-dae8793fdc3f...
+2024-12-09 01:07:03,068 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,068 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,068 - INFO - number of supporting files: 2
+2024-12-09 01:07:03,068 - INFO - supporting data file UUID: 80298b55-8915-462f-8f20-e4332c94ed41.
+2024-12-09 01:07:03,068 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h3_cl_cc-pVDZ.80298b55-8915-462f-8f20-e4332c94ed41.gz.
+2024-12-09 01:07:03,068 - INFO - assuming fcidump.c_h3_cl_cc-pVDZ.80298b55-8915-462f-8f20-e4332c94ed41.gz is an FCIDUMP file.
+2024-12-09 01:07:03,083 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,083 - INFO - instance_data_object_uuid 80298b55-8915-462f-8f20-e4332c94ed41 is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,083 - INFO - supporting data file UUID: a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.
+2024-12-09 01:07:03,083 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h3_cl_cc-pVDZ.a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.chk.
+2024-12-09 01:07:03,083 - INFO - assuming c_h3_cl_cc-pVDZ.a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:03,083 - INFO - task UUID: ae315bef-f3c6-4c84-93c5-0d8ab510ece3...
+2024-12-09 01:07:03,084 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,084 - INFO - number of orbitals:  106
+2024-12-09 01:07:03,085 - INFO - too many orbitals!  we are only considering max_num_orbitals 100.
+2024-12-09 01:07:03,085 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:03,085 - INFO - moving on ...
+2024-12-09 01:07:03,085 - INFO - parsing ../problem_instances/problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json
+2024-12-09 01:07:03,085 - INFO - problem_instance UUID: 05abb33d-ecea-406f-8832-31a814b26dfd
+2024-12-09 01:07:03,085 - INFO - problem_instance short name: Fe_0
+2024-12-09 01:07:03,085 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:03,085 - INFO - task UUID: 5b8f4746-a08b-4ec5-92e2-ce55cc2fdb75...
+2024-12-09 01:07:03,086 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,086 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,086 - INFO - number of supporting files: 2
+2024-12-09 01:07:03,086 - INFO - supporting data file UUID: 133ec573-3d06-4582-b2f5-8afe8be8dbe3.
+2024-12-09 01:07:03,086 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe0_vdz.133ec573-3d06-4582-b2f5-8afe8be8dbe3.gz.
+2024-12-09 01:07:03,086 - INFO - assuming fcidump.Fe0_vdz.133ec573-3d06-4582-b2f5-8afe8be8dbe3.gz is an FCIDUMP file.
+2024-12-09 01:07:03,101 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,101 - INFO - instance_data_object_uuid 133ec573-3d06-4582-b2f5-8afe8be8dbe3 is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,101 - INFO - supporting data file UUID: 6644ed13-743e-4f98-8ab9-6c2abf88d032.
+2024-12-09 01:07:03,101 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Fe0_vdz.6644ed13-743e-4f98-8ab9-6c2abf88d032.chk.
+2024-12-09 01:07:03,101 - INFO - assuming Fe0_vdz.6644ed13-743e-4f98-8ab9-6c2abf88d032.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:03,101 - INFO - task UUID: c63f5f9b-ee73-4887-949b-dd1e74c31874...
+2024-12-09 01:07:03,103 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,103 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,103 - INFO - number of supporting files: 2
+2024-12-09 01:07:03,103 - INFO - supporting data file UUID: cb274492-6acb-4426-a4f6-8cb4a8cef3c5.
+2024-12-09 01:07:03,103 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe0_vtz.cb274492-6acb-4426-a4f6-8cb4a8cef3c5.gz.
+2024-12-09 01:07:03,103 - INFO - assuming fcidump.Fe0_vtz.cb274492-6acb-4426-a4f6-8cb4a8cef3c5.gz is an FCIDUMP file.
+2024-12-09 01:07:03,118 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,118 - INFO - instance_data_object_uuid cb274492-6acb-4426-a4f6-8cb4a8cef3c5 is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,118 - INFO - supporting data file UUID: 9d520d39-2e21-4294-8d58-af6d068b38de.
+2024-12-09 01:07:03,118 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Fe0_vtz.9d520d39-2e21-4294-8d58-af6d068b38de.chk.
+2024-12-09 01:07:03,118 - INFO - assuming Fe0_vtz.9d520d39-2e21-4294-8d58-af6d068b38de.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:03,118 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
+2024-12-09 01:07:03,119 - INFO - problem_instance UUID: 00043d56-ed63-4266-907c-99c95c51b9db
+2024-12-09 01:07:03,119 - INFO - problem_instance short name: planted_solution_0002
+2024-12-09 01:07:03,119 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:03,119 - INFO - task UUID: 0deae366-42de-4081-914d-db85c6b47168...
+2024-12-09 01:07:03,120 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,120 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,120 - INFO - number of supporting files: 1
+2024-12-09 01:07:03,120 - INFO - supporting data file UUID: 16f9288f-be7e-4f8a-ab09-0153263f83c7.
+2024-12-09 01:07:03,120 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0002.16f9288f-be7e-4f8a-ab09-0153263f83c7.gz.
+2024-12-09 01:07:03,121 - INFO - assuming fcidump.planted_solution_0002.16f9288f-be7e-4f8a-ab09-0153263f83c7.gz is an FCIDUMP file.
+2024-12-09 01:07:03,135 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,136 - INFO - instance_data_object_uuid 16f9288f-be7e-4f8a-ab09-0153263f83c7 is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,136 - INFO - parsing ../problem_instances/problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json
+2024-12-09 01:07:03,136 - INFO - problem_instance UUID: 2e61ba35-b6b0-42b5-b3e8-d25bd83145ba
+2024-12-09 01:07:03,136 - INFO - problem_instance short name: p2_0
+2024-12-09 01:07:03,136 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:03,136 - INFO - task UUID: 084acde0-d1c7-4721-aa45-acb4832e0998...
+2024-12-09 01:07:03,137 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,137 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,137 - INFO - number of supporting files: 2
+2024-12-09 01:07:03,138 - INFO - supporting data file UUID: 7702bafa-2620-4d12-8ec6-e8c6246d385a.
+2024-12-09 01:07:03,138 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz.
+2024-12-09 01:07:03,138 - INFO - assuming fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz is an FCIDUMP file.
+2024-12-09 01:07:03,152 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,152 - INFO - instance_data_object_uuid 7702bafa-2620-4d12-8ec6-e8c6246d385a is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,152 - INFO - supporting data file UUID: f08ade09-d3e1-469c-8d7f-3a6b8734e06e.
+2024-12-09 01:07:03,152 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk.
+2024-12-09 01:07:03,153 - INFO - assuming p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:03,153 - INFO - task UUID: e61df0de-0a97-4204-9fb9-3995c30d7999...
+2024-12-09 01:07:03,154 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,154 - INFO - number of orbitals:  118
+2024-12-09 01:07:03,154 - INFO - too many orbitals!  we are only considering max_num_orbitals 100.
+2024-12-09 01:07:03,154 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:03,154 - INFO - moving on ...
+2024-12-09 01:07:03,154 - INFO - task UUID: 23a06c81-be81-4f88-98ab-9e7030c909ef...
+2024-12-09 01:07:03,155 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,155 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,155 - INFO - number of supporting files: 2
+2024-12-09 01:07:03,155 - INFO - supporting data file UUID: 1ffb78a3-162a-43a4-a64c-d1d8fb0bce24.
+2024-12-09 01:07:03,155 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p2_cc-pVTZ.1ffb78a3-162a-43a4-a64c-d1d8fb0bce24.gz.
+2024-12-09 01:07:03,156 - INFO - assuming fcidump.p2_cc-pVTZ.1ffb78a3-162a-43a4-a64c-d1d8fb0bce24.gz is an FCIDUMP file.
+2024-12-09 01:07:03,170 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,171 - INFO - instance_data_object_uuid 1ffb78a3-162a-43a4-a64c-d1d8fb0bce24 is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,171 - INFO - supporting data file UUID: e7286181-b703-42a7-ad54-2d3a3e741d61.
+2024-12-09 01:07:03,171 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p2_cc-pVTZ.e7286181-b703-42a7-ad54-2d3a3e741d61.chk.
+2024-12-09 01:07:03,171 - INFO - assuming p2_cc-pVTZ.e7286181-b703-42a7-ad54-2d3a3e741d61.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:03,171 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
+2024-12-09 01:07:03,171 - INFO - problem_instance UUID: bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8
+2024-12-09 01:07:03,171 - INFO - problem_instance short name: planted_solution_0010
+2024-12-09 01:07:03,171 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:03,171 - INFO - task UUID: 7cc1ed5c-0dcb-4315-9e51-2ae94b5cdd02...
+2024-12-09 01:07:03,172 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,172 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,172 - INFO - number of supporting files: 1
+2024-12-09 01:07:03,172 - INFO - supporting data file UUID: eea867d0-285e-462d-94ab-15579c782be7.
+2024-12-09 01:07:03,173 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz.
+2024-12-09 01:07:03,173 - INFO - assuming fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz is an FCIDUMP file.
+2024-12-09 01:07:03,189 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,190 - INFO - instance_data_object_uuid eea867d0-285e-462d-94ab-15579c782be7 is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,190 - INFO - parsing ../problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json
+2024-12-09 01:07:03,190 - INFO - problem_instance UUID: 3987b2dd-25bc-44e2-b516-dbc3f670a9c3
+2024-12-09 01:07:03,190 - INFO - problem_instance short name: c_o2_0
+2024-12-09 01:07:03,190 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:03,190 - INFO - task UUID: 615c9d78-2b84-4c7b-ab6b-ba05b188f50a...
+2024-12-09 01:07:03,192 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,192 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,192 - INFO - number of supporting files: 2
+2024-12-09 01:07:03,192 - INFO - supporting data file UUID: b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.
+2024-12-09 01:07:03,192 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz.
+2024-12-09 01:07:03,192 - INFO - assuming fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz is an FCIDUMP file.
+2024-12-09 01:07:03,207 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,207 - INFO - instance_data_object_uuid b45cfaee-dd16-4f80-963d-ab0f9cc4dab5 is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,207 - INFO - supporting data file UUID: 6220544f-c707-41a9-ad9a-40ff8ecd9806.
+2024-12-09 01:07:03,207 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o2_cc-pVDZ.6220544f-c707-41a9-ad9a-40ff8ecd9806.chk.
+2024-12-09 01:07:03,207 - INFO - assuming c_o2_cc-pVDZ.6220544f-c707-41a9-ad9a-40ff8ecd9806.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:03,207 - INFO - task UUID: a091c1a1-bde2-4a83-bf58-5010f7a8e1d4...
+2024-12-09 01:07:03,209 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,209 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,209 - INFO - number of supporting files: 2
+2024-12-09 01:07:03,209 - INFO - supporting data file UUID: 0ffd2489-0b50-49b6-9e6e-7607f14102a9.
+2024-12-09 01:07:03,209 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o2_cc-pVTZ.0ffd2489-0b50-49b6-9e6e-7607f14102a9.gz.
+2024-12-09 01:07:03,209 - INFO - assuming fcidump.c_o2_cc-pVTZ.0ffd2489-0b50-49b6-9e6e-7607f14102a9.gz is an FCIDUMP file.
+2024-12-09 01:07:03,224 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,224 - INFO - instance_data_object_uuid 0ffd2489-0b50-49b6-9e6e-7607f14102a9 is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,224 - INFO - supporting data file UUID: b7c6b59b-435b-47e0-8f7b-d2e3b5573437.
+2024-12-09 01:07:03,224 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o2_cc-pVTZ.b7c6b59b-435b-47e0-8f7b-d2e3b5573437.chk.
+2024-12-09 01:07:03,224 - INFO - assuming c_o2_cc-pVTZ.b7c6b59b-435b-47e0-8f7b-d2e3b5573437.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:03,224 - INFO - parsing ../problem_instances/problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json
+2024-12-09 01:07:03,225 - INFO - problem_instance UUID: 208f2e50-2b56-4e72-815a-cba5cec1264c
+2024-12-09 01:07:03,225 - INFO - problem_instance short name: h2_s_0
+2024-12-09 01:07:03,225 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:03,225 - INFO - task UUID: f2f09d9f-8328-4d4a-ba91-089f9e56bf0d...
+2024-12-09 01:07:03,226 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,226 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,226 - INFO - number of supporting files: 2
+2024-12-09 01:07:03,226 - INFO - supporting data file UUID: 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.
+2024-12-09 01:07:03,226 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz.
+2024-12-09 01:07:03,227 - INFO - assuming fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz is an FCIDUMP file.
+2024-12-09 01:07:03,241 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,241 - INFO - instance_data_object_uuid 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9 is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,241 - INFO - supporting data file UUID: b28fc567-776a-49e9-b537-f885125f2e41.
+2024-12-09 01:07:03,241 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk.
+2024-12-09 01:07:03,242 - INFO - assuming h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:03,242 - INFO - task UUID: 3d5186f9-82b3-4de0-9bc1-242d7bdb678a...
+2024-12-09 01:07:03,243 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,243 - INFO - number of orbitals:  119
+2024-12-09 01:07:03,243 - INFO - too many orbitals!  we are only considering max_num_orbitals 100.
+2024-12-09 01:07:03,243 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:03,243 - INFO - moving on ...
+2024-12-09 01:07:03,243 - INFO - task UUID: ec0baf59-05f5-49df-b5e5-8f887d822a10...
+2024-12-09 01:07:03,244 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,245 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,245 - INFO - number of supporting files: 2
+2024-12-09 01:07:03,245 - INFO - supporting data file UUID: 83f0f242-e184-4581-a77a-f019731d8a6f.
+2024-12-09 01:07:03,245 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVTZ.83f0f242-e184-4581-a77a-f019731d8a6f.gz.
+2024-12-09 01:07:03,245 - INFO - assuming fcidump.h2_s_cc-pVTZ.83f0f242-e184-4581-a77a-f019731d8a6f.gz is an FCIDUMP file.
+2024-12-09 01:07:03,260 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,260 - INFO - instance_data_object_uuid 83f0f242-e184-4581-a77a-f019731d8a6f is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,260 - INFO - supporting data file UUID: 2081f24a-d7ea-452a-b9bc-9901d06282d6.
+2024-12-09 01:07:03,260 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVTZ.2081f24a-d7ea-452a-b9bc-9901d06282d6.chk.
+2024-12-09 01:07:03,260 - INFO - assuming h2_s_cc-pVTZ.2081f24a-d7ea-452a-b9bc-9901d06282d6.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:03,261 - INFO - parsing ../problem_instances/problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json
+2024-12-09 01:07:03,261 - INFO - problem_instance UUID: 8846a90e-96cb-4bc3-ad06-5388212f728e
+2024-12-09 01:07:03,261 - INFO - problem_instance short name: h_c_n_0
+2024-12-09 01:07:03,261 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:03,261 - INFO - task UUID: 94db0c2c-89f6-4c3d-b886-a3a6a2bdad1d...
+2024-12-09 01:07:03,262 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,262 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,262 - INFO - number of supporting files: 2
+2024-12-09 01:07:03,262 - INFO - supporting data file UUID: 8ab023ed-7cdf-49e6-87d9-369a13f2ac82.
+2024-12-09 01:07:03,262 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz.
+2024-12-09 01:07:03,263 - INFO - assuming fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz is an FCIDUMP file.
+2024-12-09 01:07:03,278 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,278 - INFO - instance_data_object_uuid 8ab023ed-7cdf-49e6-87d9-369a13f2ac82 is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,278 - INFO - supporting data file UUID: 46053168-a236-4e18-a305-965bdce3e019.
+2024-12-09 01:07:03,278 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk.
+2024-12-09 01:07:03,278 - INFO - assuming h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:03,278 - INFO - task UUID: c5ef4702-fc8d-4168-b594-8d5872fdb523...
+2024-12-09 01:07:03,279 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,280 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,280 - INFO - number of supporting files: 2
+2024-12-09 01:07:03,280 - INFO - supporting data file UUID: 6fdfd37c-a5dc-4481-b08e-87dcfec8a4de.
+2024-12-09 01:07:03,280 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_c_n_cc-pVTZ.6fdfd37c-a5dc-4481-b08e-87dcfec8a4de.gz.
+2024-12-09 01:07:03,280 - INFO - assuming fcidump.h_c_n_cc-pVTZ.6fdfd37c-a5dc-4481-b08e-87dcfec8a4de.gz is an FCIDUMP file.
+2024-12-09 01:07:03,294 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,295 - INFO - instance_data_object_uuid 6fdfd37c-a5dc-4481-b08e-87dcfec8a4de is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,295 - INFO - supporting data file UUID: 6e127086-f92c-4ff5-ab61-7999670be0e7.
+2024-12-09 01:07:03,295 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_c_n_cc-pVTZ.6e127086-f92c-4ff5-ab61-7999670be0e7.chk.
+2024-12-09 01:07:03,295 - INFO - assuming h_c_n_cc-pVTZ.6e127086-f92c-4ff5-ab61-7999670be0e7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:03,295 - INFO - parsing ../problem_instances/problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json
+2024-12-09 01:07:03,295 - INFO - problem_instance UUID: 67f72316-2262-44fb-8c0a-e159e1cd0cf0
+2024-12-09 01:07:03,295 - INFO - problem_instance short name: Sc_0
+2024-12-09 01:07:03,295 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:03,295 - INFO - task UUID: fb87d637-aaab-4e8f-8898-4ecca8bd0fe0...
+2024-12-09 01:07:03,296 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,297 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,297 - INFO - number of supporting files: 2
+2024-12-09 01:07:03,297 - INFO - supporting data file UUID: 9da0b1fb-c6a5-4da5-b390-3920e3c26154.
+2024-12-09 01:07:03,297 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc0_vdz.9da0b1fb-c6a5-4da5-b390-3920e3c26154.gz.
+2024-12-09 01:07:03,297 - INFO - assuming fcidump.Sc0_vdz.9da0b1fb-c6a5-4da5-b390-3920e3c26154.gz is an FCIDUMP file.
+2024-12-09 01:07:03,312 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,312 - INFO - instance_data_object_uuid 9da0b1fb-c6a5-4da5-b390-3920e3c26154 is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,312 - INFO - supporting data file UUID: 11066a5f-4cab-41ed-9bcf-bc34a77d52c6.
+2024-12-09 01:07:03,312 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Sc0_vdz.11066a5f-4cab-41ed-9bcf-bc34a77d52c6.chk.
+2024-12-09 01:07:03,312 - INFO - assuming Sc0_vdz.11066a5f-4cab-41ed-9bcf-bc34a77d52c6.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:03,312 - INFO - task UUID: 96c6a0d7-8a1e-4189-a934-833b80ade346...
+2024-12-09 01:07:03,313 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,313 - INFO - number of orbitals:  135
+2024-12-09 01:07:03,314 - INFO - too many orbitals!  we are only considering max_num_orbitals 100.
+2024-12-09 01:07:03,314 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:03,314 - INFO - moving on ...
+2024-12-09 01:07:03,314 - INFO - task UUID: dc1da839-0ccc-434c-bf9c-a3874ffc3b1c...
+2024-12-09 01:07:03,315 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,315 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,315 - INFO - number of supporting files: 2
+2024-12-09 01:07:03,315 - INFO - supporting data file UUID: 83008296-5ec9-4af7-a03b-372025fad080.
+2024-12-09 01:07:03,315 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc0_vtz.83008296-5ec9-4af7-a03b-372025fad080.gz.
+2024-12-09 01:07:03,315 - INFO - assuming fcidump.Sc0_vtz.83008296-5ec9-4af7-a03b-372025fad080.gz is an FCIDUMP file.
+2024-12-09 01:07:03,330 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,330 - INFO - instance_data_object_uuid 83008296-5ec9-4af7-a03b-372025fad080 is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,330 - INFO - supporting data file UUID: 0a3909ae-25ab-4fd7-8625-12a477404329.
+2024-12-09 01:07:03,330 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Sc0_vtz.0a3909ae-25ab-4fd7-8625-12a477404329.chk.
+2024-12-09 01:07:03,330 - INFO - assuming Sc0_vtz.0a3909ae-25ab-4fd7-8625-12a477404329.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:03,330 - INFO - parsing ../problem_instances/problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json
+2024-12-09 01:07:03,330 - INFO - problem_instance UUID: 9b8083ab-ea59-47db-894c-95a0d2ba3cb6
+2024-12-09 01:07:03,330 - INFO - problem_instance short name: h2_o_0
+2024-12-09 01:07:03,331 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:03,331 - INFO - task UUID: 80d75334-b878-41ec-99a8-b21277f3df60...
+2024-12-09 01:07:03,332 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,332 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,332 - INFO - number of supporting files: 2
+2024-12-09 01:07:03,332 - INFO - supporting data file UUID: 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.
+2024-12-09 01:07:03,332 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz.
+2024-12-09 01:07:03,332 - INFO - assuming fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz is an FCIDUMP file.
+2024-12-09 01:07:03,347 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,347 - INFO - instance_data_object_uuid 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17 is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,347 - INFO - supporting data file UUID: 3a9877c5-bdd8-42e6-82de-5017afd0758b.
+2024-12-09 01:07:03,347 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk.
+2024-12-09 01:07:03,347 - INFO - assuming h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:03,347 - INFO - task UUID: 5e576716-0df8-4712-8f03-ea1ac3808e35...
+2024-12-09 01:07:03,348 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,349 - INFO - number of orbitals:  115
+2024-12-09 01:07:03,349 - INFO - too many orbitals!  we are only considering max_num_orbitals 100.
+2024-12-09 01:07:03,349 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:03,349 - INFO - moving on ...
+2024-12-09 01:07:03,349 - INFO - task UUID: 4e395cc5-b5d2-4b82-95a2-1276262386c8...
+2024-12-09 01:07:03,350 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,350 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,350 - INFO - number of supporting files: 2
+2024-12-09 01:07:03,350 - INFO - supporting data file UUID: dd869557-00f9-421f-ab39-faa9d8e05df2.
+2024-12-09 01:07:03,350 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVTZ.dd869557-00f9-421f-ab39-faa9d8e05df2.gz.
+2024-12-09 01:07:03,350 - INFO - assuming fcidump.h2_o_cc-pVTZ.dd869557-00f9-421f-ab39-faa9d8e05df2.gz is an FCIDUMP file.
+2024-12-09 01:07:03,366 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,366 - INFO - instance_data_object_uuid dd869557-00f9-421f-ab39-faa9d8e05df2 is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,366 - INFO - supporting data file UUID: 8d8f097e-dd3e-48ed-8cb8-204760a8cfa4.
+2024-12-09 01:07:03,366 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVTZ.8d8f097e-dd3e-48ed-8cb8-204760a8cfa4.chk.
+2024-12-09 01:07:03,366 - INFO - assuming h2_o_cc-pVTZ.8d8f097e-dd3e-48ed-8cb8-204760a8cfa4.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:03,366 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
+2024-12-09 01:07:03,366 - INFO - problem_instance UUID: 3aaf0bb4-b412-4746-922a-c380b4024d00
+2024-12-09 01:07:03,366 - INFO - problem_instance short name: planted_solution_0007
+2024-12-09 01:07:03,366 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:03,366 - INFO - task UUID: d3c058ec-9b13-4a9a-aba0-d3f19091c47b...
+2024-12-09 01:07:03,368 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,368 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,368 - INFO - number of supporting files: 1
+2024-12-09 01:07:03,368 - INFO - supporting data file UUID: c594d63e-29c7-462a-b385-f70c6d7d8350.
+2024-12-09 01:07:03,368 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz.
+2024-12-09 01:07:03,368 - INFO - assuming fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz is an FCIDUMP file.
+2024-12-09 01:07:03,384 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,384 - INFO - instance_data_object_uuid c594d63e-29c7-462a-b385-f70c6d7d8350 is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,384 - INFO - parsing ../problem_instances/problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json
+2024-12-09 01:07:03,384 - INFO - problem_instance UUID: ea2e13c5-6d80-466e-bd6b-6289e10ed82b
+2024-12-09 01:07:03,384 - INFO - problem_instance short name: h_o_cl_0
+2024-12-09 01:07:03,384 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:03,384 - INFO - task UUID: bd44e482-057d-42c3-a052-cbd952fa8025...
+2024-12-09 01:07:03,386 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,386 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,386 - INFO - number of supporting files: 2
+2024-12-09 01:07:03,386 - INFO - supporting data file UUID: 95dec49b-7d4e-4889-9e31-97e21db7b329.
+2024-12-09 01:07:03,386 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz.
+2024-12-09 01:07:03,386 - INFO - assuming fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz is an FCIDUMP file.
+2024-12-09 01:07:03,401 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,401 - INFO - instance_data_object_uuid 95dec49b-7d4e-4889-9e31-97e21db7b329 is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,401 - INFO - supporting data file UUID: aa593c42-1dff-4302-b3f6-85eb6945f108.
+2024-12-09 01:07:03,401 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk.
+2024-12-09 01:07:03,401 - INFO - assuming h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:03,401 - INFO - task UUID: fea4b4a2-64a1-45c3-a760-83aec702bdca...
+2024-12-09 01:07:03,402 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,403 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,403 - INFO - number of supporting files: 2
+2024-12-09 01:07:03,403 - INFO - supporting data file UUID: e8ed1ee4-2780-4978-8d21-d1a23a30ae8d.
+2024-12-09 01:07:03,403 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_o_cl_cc-pVTZ.e8ed1ee4-2780-4978-8d21-d1a23a30ae8d.gz.
+2024-12-09 01:07:03,403 - INFO - assuming fcidump.h_o_cl_cc-pVTZ.e8ed1ee4-2780-4978-8d21-d1a23a30ae8d.gz is an FCIDUMP file.
+2024-12-09 01:07:03,417 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,418 - INFO - instance_data_object_uuid e8ed1ee4-2780-4978-8d21-d1a23a30ae8d is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,418 - INFO - supporting data file UUID: 3f652fb4-0324-46c1-ae9a-d69ed4da1756.
+2024-12-09 01:07:03,418 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_o_cl_cc-pVTZ.3f652fb4-0324-46c1-ae9a-d69ed4da1756.chk.
+2024-12-09 01:07:03,418 - INFO - assuming h_o_cl_cc-pVTZ.3f652fb4-0324-46c1-ae9a-d69ed4da1756.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:03,418 - INFO - parsing ../problem_instances/problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json
+2024-12-09 01:07:03,418 - INFO - problem_instance UUID: 02a8c4e9-9d15-4742-b4cc-7f47f69da0e5
+2024-12-09 01:07:03,418 - INFO - problem_instance short name: Cr_1
+2024-12-09 01:07:03,418 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:03,418 - INFO - task UUID: b24b71b9-971a-4aca-9fc0-7198d16ca9ed...
+2024-12-09 01:07:03,419 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,419 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,419 - INFO - number of supporting files: 2
+2024-12-09 01:07:03,420 - INFO - supporting data file UUID: 69a1826c-1bee-4855-8f5f-5df29035bfca.
+2024-12-09 01:07:03,420 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr1_vdz.69a1826c-1bee-4855-8f5f-5df29035bfca.gz.
+2024-12-09 01:07:03,420 - INFO - assuming fcidump.Cr1_vdz.69a1826c-1bee-4855-8f5f-5df29035bfca.gz is an FCIDUMP file.
+2024-12-09 01:07:03,434 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,435 - INFO - instance_data_object_uuid 69a1826c-1bee-4855-8f5f-5df29035bfca is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,435 - INFO - supporting data file UUID: 4ead3f70-392f-45e8-aa0d-f5e364d389d7.
+2024-12-09 01:07:03,435 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cr1_vdz.4ead3f70-392f-45e8-aa0d-f5e364d389d7.chk.
+2024-12-09 01:07:03,435 - INFO - assuming Cr1_vdz.4ead3f70-392f-45e8-aa0d-f5e364d389d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:03,435 - INFO - task UUID: e604a906-55fa-4b3f-bf17-c24a30312b84...
+2024-12-09 01:07:03,436 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,436 - INFO - number of orbitals:  135
+2024-12-09 01:07:03,436 - INFO - too many orbitals!  we are only considering max_num_orbitals 100.
+2024-12-09 01:07:03,436 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:03,436 - INFO - moving on ...
+2024-12-09 01:07:03,436 - INFO - task UUID: f4b120e9-acd0-4c7c-89e2-cc082f52f5cf...
+2024-12-09 01:07:03,437 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,438 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,438 - INFO - number of supporting files: 2
+2024-12-09 01:07:03,438 - INFO - supporting data file UUID: efaceb68-6fae-491a-bb90-1e3e3463f010.
+2024-12-09 01:07:03,438 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr1_vtz.efaceb68-6fae-491a-bb90-1e3e3463f010.gz.
+2024-12-09 01:07:03,438 - INFO - assuming fcidump.Cr1_vtz.efaceb68-6fae-491a-bb90-1e3e3463f010.gz is an FCIDUMP file.
+2024-12-09 01:07:03,452 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,453 - INFO - instance_data_object_uuid efaceb68-6fae-491a-bb90-1e3e3463f010 is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,453 - INFO - supporting data file UUID: 94cd9acd-268f-45c1-a101-1f2aa1ba8c7d.
+2024-12-09 01:07:03,453 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cr1_vtz.94cd9acd-268f-45c1-a101-1f2aa1ba8c7d.chk.
+2024-12-09 01:07:03,453 - INFO - assuming Cr1_vtz.94cd9acd-268f-45c1-a101-1f2aa1ba8c7d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:03,453 - INFO - parsing ../problem_instances/problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
+2024-12-09 01:07:03,453 - INFO - problem_instance UUID: a8895776-3583-4884-fbc7-d6f9df21a7ac
+2024-12-09 01:07:03,454 - INFO - problem_instance short name: fe_red
+2024-12-09 01:07:03,454 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-09 01:07:03,454 - INFO - task UUID: 4970c526-817f-4c04-8d7e-797526d5948d...
+2024-12-09 01:07:03,454 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:03,454 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:03,454 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:03,455 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,456 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,456 - INFO - number of supporting files: 1
+2024-12-09 01:07:03,456 - INFO - supporting data file UUID: 79e71b3e-6364-4972-b4b3-07841fa8ba97.
+2024-12-09 01:07:03,456 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.gz.
+2024-12-09 01:07:03,456 - INFO - assuming fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.gz is an FCIDUMP file.
+2024-12-09 01:07:03,471 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,471 - INFO - instance_data_object_uuid 79e71b3e-6364-4972-b4b3-07841fa8ba97 is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,471 - INFO - task UUID: d27fb590-4e90-4d5a-bdb8-37fbf22f528b...
+2024-12-09 01:07:03,471 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:03,472 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:03,472 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:03,473 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,474 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,474 - INFO - number of supporting files: 1
+2024-12-09 01:07:03,474 - INFO - supporting data file UUID: e8f72c80-2fde-4bdc-ac1e-07220942f1c2.
+2024-12-09 01:07:03,474 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.51_6acme_0.2_old.e8f72c80-2fde-4bdc-ac1e-07220942f1c2.gz.
+2024-12-09 01:07:03,474 - INFO - assuming fcidump.51_6acme_0.2_old.e8f72c80-2fde-4bdc-ac1e-07220942f1c2.gz is an FCIDUMP file.
+2024-12-09 01:07:03,490 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,491 - INFO - instance_data_object_uuid e8f72c80-2fde-4bdc-ac1e-07220942f1c2 is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,491 - INFO - task UUID: a7cd2501-2f67-4fcd-b428-f6620f3596fe...
+2024-12-09 01:07:03,491 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:03,491 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:03,491 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:03,492 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,493 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,493 - INFO - number of supporting files: 1
+2024-12-09 01:07:03,493 - INFO - supporting data file UUID: 4854c3ff-b3ce-462b-ab8e-0b132cd880d0.
+2024-12-09 01:07:03,493 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.52_6acme_0.2_old.4854c3ff-b3ce-462b-ab8e-0b132cd880d0.gz.
+2024-12-09 01:07:03,493 - INFO - assuming fcidump.52_6acme_0.2_old.4854c3ff-b3ce-462b-ab8e-0b132cd880d0.gz is an FCIDUMP file.
+2024-12-09 01:07:03,509 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,510 - INFO - instance_data_object_uuid 4854c3ff-b3ce-462b-ab8e-0b132cd880d0 is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,510 - INFO - task UUID: d3bcc63c-57ad-4346-8290-e36447186440...
+2024-12-09 01:07:03,510 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:03,510 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:03,510 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:03,511 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,512 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,512 - INFO - number of supporting files: 1
+2024-12-09 01:07:03,512 - INFO - supporting data file UUID: 379a0693-4ac3-4ff0-be33-7be3f6cad84f.
+2024-12-09 01:07:03,512 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.gz.
+2024-12-09 01:07:03,512 - INFO - assuming fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.gz is an FCIDUMP file.
+2024-12-09 01:07:03,527 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,528 - INFO - instance_data_object_uuid 379a0693-4ac3-4ff0-be33-7be3f6cad84f is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,528 - INFO - task UUID: 41907f9f-923d-49e3-80a9-519962110ae7...
+2024-12-09 01:07:03,528 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:03,528 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:03,528 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:03,529 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,530 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,530 - INFO - number of supporting files: 1
+2024-12-09 01:07:03,530 - INFO - supporting data file UUID: 22ab7092-61bb-401f-ac43-912ec10ea48b.
+2024-12-09 01:07:03,530 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.54_ts56_0.2_old.22ab7092-61bb-401f-ac43-912ec10ea48b.gz.
+2024-12-09 01:07:03,530 - INFO - assuming fcidump.54_ts56_0.2_old.22ab7092-61bb-401f-ac43-912ec10ea48b.gz is an FCIDUMP file.
+2024-12-09 01:07:03,545 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,545 - INFO - instance_data_object_uuid 22ab7092-61bb-401f-ac43-912ec10ea48b is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,545 - INFO - task UUID: ad9ceeaf-d7be-46b7-95a9-15bfd33f5022...
+2024-12-09 01:07:03,545 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:03,545 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:03,545 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:03,547 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,547 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,547 - INFO - number of supporting files: 1
+2024-12-09 01:07:03,547 - INFO - supporting data file UUID: 8a8780b0-a0ba-4b7e-9847-589302123e86.
+2024-12-09 01:07:03,547 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.55_ts56_0.2_old.8a8780b0-a0ba-4b7e-9847-589302123e86.gz.
+2024-12-09 01:07:03,547 - INFO - assuming fcidump.55_ts56_0.2_old.8a8780b0-a0ba-4b7e-9847-589302123e86.gz is an FCIDUMP file.
+2024-12-09 01:07:03,562 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,562 - INFO - instance_data_object_uuid 8a8780b0-a0ba-4b7e-9847-589302123e86 is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,562 - INFO - task UUID: adecdd92-73c7-416d-90da-b7a3da7ed50b...
+2024-12-09 01:07:03,563 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:03,563 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:03,563 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:03,564 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,565 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,565 - INFO - number of supporting files: 1
+2024-12-09 01:07:03,565 - INFO - supporting data file UUID: e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.
+2024-12-09 01:07:03,565 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.gz.
+2024-12-09 01:07:03,565 - INFO - assuming fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.gz is an FCIDUMP file.
+2024-12-09 01:07:03,579 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,580 - INFO - instance_data_object_uuid e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,580 - INFO - task UUID: 03c70feb-49b8-4113-831a-05e3ae55c66b...
+2024-12-09 01:07:03,580 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:03,580 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:03,580 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:03,581 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,582 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,582 - INFO - number of supporting files: 1
+2024-12-09 01:07:03,582 - INFO - supporting data file UUID: eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.
+2024-12-09 01:07:03,582 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.57_5_0.2_old.eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.gz.
+2024-12-09 01:07:03,582 - INFO - assuming fcidump.57_5_0.2_old.eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.gz is an FCIDUMP file.
+2024-12-09 01:07:03,597 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,597 - INFO - instance_data_object_uuid eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047 is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,597 - INFO - task UUID: 0e936335-6370-4587-92f0-02eafaf650ed...
+2024-12-09 01:07:03,597 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:03,597 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:03,597 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:03,599 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,599 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,599 - INFO - number of supporting files: 1
+2024-12-09 01:07:03,599 - INFO - supporting data file UUID: 5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.
+2024-12-09 01:07:03,599 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.58_5_0.2_old.5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.gz.
+2024-12-09 01:07:03,599 - INFO - assuming fcidump.58_5_0.2_old.5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.gz is an FCIDUMP file.
+2024-12-09 01:07:03,614 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,614 - INFO - instance_data_object_uuid 5f3178b5-0ad3-469a-ae08-e9ecdc637ed3 is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,614 - INFO - parsing ../problem_instances/problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json
+2024-12-09 01:07:03,615 - INFO - problem_instance UUID: a14a1e28-71c5-4e23-bf6e-dd9662a6df58
+2024-12-09 01:07:03,615 - INFO - problem_instance short name: V_0
+2024-12-09 01:07:03,615 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:03,615 - INFO - task UUID: 0f0c8766-4bf5-4c1e-991a-9dafe9bc8f27...
+2024-12-09 01:07:03,616 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,616 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,616 - INFO - number of supporting files: 2
+2024-12-09 01:07:03,616 - INFO - supporting data file UUID: 950e31e2-142f-480b-b0d1-174381bdb64a.
+2024-12-09 01:07:03,616 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V0_vdz.950e31e2-142f-480b-b0d1-174381bdb64a.gz.
+2024-12-09 01:07:03,616 - INFO - assuming fcidump.V0_vdz.950e31e2-142f-480b-b0d1-174381bdb64a.gz is an FCIDUMP file.
+2024-12-09 01:07:03,631 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,631 - INFO - instance_data_object_uuid 950e31e2-142f-480b-b0d1-174381bdb64a is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,631 - INFO - supporting data file UUID: 5b236de2-1bb4-442b-8519-0af6e44d857d.
+2024-12-09 01:07:03,631 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/V0_vdz.5b236de2-1bb4-442b-8519-0af6e44d857d.chk.
+2024-12-09 01:07:03,631 - INFO - assuming V0_vdz.5b236de2-1bb4-442b-8519-0af6e44d857d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:03,631 - INFO - task UUID: 338f4b6e-775c-413b-a508-9132659ebbc3...
+2024-12-09 01:07:03,633 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,633 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,633 - INFO - number of supporting files: 2
+2024-12-09 01:07:03,633 - INFO - supporting data file UUID: d85e35e4-fe5c-4ea9-a5aa-d0273321a1dd.
+2024-12-09 01:07:03,633 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V0_vtz.d85e35e4-fe5c-4ea9-a5aa-d0273321a1dd.gz.
+2024-12-09 01:07:03,633 - INFO - assuming fcidump.V0_vtz.d85e35e4-fe5c-4ea9-a5aa-d0273321a1dd.gz is an FCIDUMP file.
+2024-12-09 01:07:03,647 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,648 - INFO - instance_data_object_uuid d85e35e4-fe5c-4ea9-a5aa-d0273321a1dd is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,648 - INFO - supporting data file UUID: 1c843e96-bab4-4f23-8a9e-df61638fb804.
+2024-12-09 01:07:03,648 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/V0_vtz.1c843e96-bab4-4f23-8a9e-df61638fb804.chk.
+2024-12-09 01:07:03,648 - INFO - assuming V0_vtz.1c843e96-bab4-4f23-8a9e-df61638fb804.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:03,648 - INFO - parsing ../problem_instances/problem_instance.ru_macho.b78a10f2-ce8a-43c0-69ec-4cf666d8e85c.json
+2024-12-09 01:07:03,648 - INFO - problem_instance UUID: b78a10f2-ce8a-43c0-69ec-4cf666d8e85c
+2024-12-09 01:07:03,648 - INFO - problem_instance short name: ru_macho
+2024-12-09 01:07:03,648 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-09 01:07:03,648 - INFO - task UUID: 4357d5bb-ed2b-466a-947b-e868afb81d3d...
+2024-12-09 01:07:03,648 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:03,649 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:03,649 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:03,650 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,650 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,651 - INFO - number of supporting files: 1
+2024-12-09 01:07:03,651 - INFO - supporting data file UUID: 1dc29784-ab7f-45a1-9821-31fea4363d74.
+2024-12-09 01:07:03,651 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz.
+2024-12-09 01:07:03,651 - INFO - assuming fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz is an FCIDUMP file.
+2024-12-09 01:07:03,666 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,666 - INFO - instance_data_object_uuid 1dc29784-ab7f-45a1-9821-31fea4363d74 is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,666 - INFO - task UUID: b164af91-a758-445c-8e78-610ffd2ad795...
+2024-12-09 01:07:03,666 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:03,666 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:03,666 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:03,668 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,668 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,668 - INFO - number of supporting files: 1
+2024-12-09 01:07:03,669 - INFO - supporting data file UUID: 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.
+2024-12-09 01:07:03,669 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz.
+2024-12-09 01:07:03,669 - INFO - assuming fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz is an FCIDUMP file.
+2024-12-09 01:07:03,684 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,684 - INFO - instance_data_object_uuid 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2 is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,684 - INFO - task UUID: 28bd4997-c04c-4914-9984-0101713041fe...
+2024-12-09 01:07:03,684 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:03,684 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:03,685 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:03,686 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,686 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,686 - INFO - number of supporting files: 1
+2024-12-09 01:07:03,687 - INFO - supporting data file UUID: 587f69a8-4295-4d6d-811e-0eacfbc5f6dd.
+2024-12-09 01:07:03,687 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz.
+2024-12-09 01:07:03,687 - INFO - assuming fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz is an FCIDUMP file.
+2024-12-09 01:07:03,701 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,702 - INFO - instance_data_object_uuid 587f69a8-4295-4d6d-811e-0eacfbc5f6dd is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,702 - INFO - task UUID: dcf2b441-b297-4a89-ae18-5778ec2d674d...
+2024-12-09 01:07:03,702 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:03,702 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:03,702 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:03,703 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,704 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,704 - INFO - number of supporting files: 1
+2024-12-09 01:07:03,704 - INFO - supporting data file UUID: 46aea10c-d57f-4133-9837-3c57d474d9a2.
+2024-12-09 01:07:03,704 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz.
+2024-12-09 01:07:03,704 - INFO - assuming fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz is an FCIDUMP file.
+2024-12-09 01:07:03,719 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,719 - INFO - instance_data_object_uuid 46aea10c-d57f-4133-9837-3c57d474d9a2 is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,719 - INFO - task UUID: 6346b7fe-a4a5-4b10-a79b-706d4339923e...
+2024-12-09 01:07:03,719 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:03,719 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:03,720 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:03,721 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,721 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,721 - INFO - number of supporting files: 1
+2024-12-09 01:07:03,722 - INFO - supporting data file UUID: 496aaf89-2cdf-43cf-8b25-246e915cc8b5.
+2024-12-09 01:07:03,722 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz.
+2024-12-09 01:07:03,722 - INFO - assuming fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz is an FCIDUMP file.
+2024-12-09 01:07:03,736 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,737 - INFO - instance_data_object_uuid 496aaf89-2cdf-43cf-8b25-246e915cc8b5 is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,737 - INFO - task UUID: 68db6781-dd54-43c4-b667-7b754c4d5cdb...
+2024-12-09 01:07:03,737 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:03,737 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:03,737 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:03,738 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,739 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,739 - INFO - number of supporting files: 1
+2024-12-09 01:07:03,739 - INFO - supporting data file UUID: 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.
+2024-12-09 01:07:03,739 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz.
+2024-12-09 01:07:03,739 - INFO - assuming fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz is an FCIDUMP file.
+2024-12-09 01:07:03,754 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,755 - INFO - instance_data_object_uuid 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7 is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,755 - INFO - task UUID: d3ecd428-ee03-4d8b-aa14-af4d935781ed...
+2024-12-09 01:07:03,755 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:03,755 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:03,755 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:03,756 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,757 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,757 - INFO - number of supporting files: 1
+2024-12-09 01:07:03,757 - INFO - supporting data file UUID: e5e63f77-dbaa-431c-a53f-93c0f4c0758d.
+2024-12-09 01:07:03,757 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.4_ts_ru_macho_co2_noncan_0.2_new.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.gz.
+2024-12-09 01:07:03,757 - INFO - assuming fcidump.4_ts_ru_macho_co2_noncan_0.2_new.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.gz is an FCIDUMP file.
+2024-12-09 01:07:03,772 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,772 - INFO - instance_data_object_uuid e5e63f77-dbaa-431c-a53f-93c0f4c0758d is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,772 - INFO - task UUID: 89253c8f-0f01-4046-a138-1bada22f0a6a...
+2024-12-09 01:07:03,772 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:03,773 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:03,773 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:03,774 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,774 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,775 - INFO - number of supporting files: 1
+2024-12-09 01:07:03,775 - INFO - supporting data file UUID: d7bea809-6e34-49f8-8daf-8d728dd18268.
+2024-12-09 01:07:03,775 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz.
+2024-12-09 01:07:03,775 - INFO - assuming fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz is an FCIDUMP file.
+2024-12-09 01:07:03,790 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,790 - INFO - instance_data_object_uuid d7bea809-6e34-49f8-8daf-8d728dd18268 is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,790 - INFO - task UUID: 842d2152-2f91-4dce-b088-7ed26afb2381...
+2024-12-09 01:07:03,790 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:03,790 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:03,790 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:03,792 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,792 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,792 - INFO - number of supporting files: 1
+2024-12-09 01:07:03,792 - INFO - supporting data file UUID: 73ae455f-a729-4fac-a626-5654b03c1ef5.
+2024-12-09 01:07:03,792 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.6_ts_ru_macho_melact_noncan_0.2_new.73ae455f-a729-4fac-a626-5654b03c1ef5.gz.
+2024-12-09 01:07:03,792 - INFO - assuming fcidump.6_ts_ru_macho_melact_noncan_0.2_new.73ae455f-a729-4fac-a626-5654b03c1ef5.gz is an FCIDUMP file.
+2024-12-09 01:07:03,808 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,808 - INFO - instance_data_object_uuid 73ae455f-a729-4fac-a626-5654b03c1ef5 is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,809 - INFO - parsing ../problem_instances/problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json
+2024-12-09 01:07:03,809 - INFO - problem_instance UUID: 6d355019-13aa-41fc-a530-31d5f968ba22
+2024-12-09 01:07:03,809 - INFO - problem_instance short name: li_h_0
+2024-12-09 01:07:03,809 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:03,809 - INFO - task UUID: 92917287-d937-410c-bb70-c1f34224fab7...
+2024-12-09 01:07:03,810 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,810 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,811 - INFO - number of supporting files: 2
+2024-12-09 01:07:03,811 - INFO - supporting data file UUID: 9c6f0876-5690-4391-a98c-0347d111257e.
+2024-12-09 01:07:03,811 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz.
+2024-12-09 01:07:03,811 - INFO - assuming fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz is an FCIDUMP file.
+2024-12-09 01:07:03,826 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,826 - INFO - instance_data_object_uuid 9c6f0876-5690-4391-a98c-0347d111257e is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,827 - INFO - supporting data file UUID: 0be93350-ebd5-4fd0-bbbe-029a7cc7681b.
+2024-12-09 01:07:03,827 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk.
+2024-12-09 01:07:03,827 - INFO - assuming li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:03,827 - INFO - task UUID: 13b4bdcc-1cef-419a-92b1-156febff71d4...
+2024-12-09 01:07:03,828 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,828 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,829 - INFO - number of supporting files: 2
+2024-12-09 01:07:03,829 - INFO - supporting data file UUID: c21d87dd-9338-4498-8ed6-95b0dacd75b1.
+2024-12-09 01:07:03,829 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVQZ.c21d87dd-9338-4498-8ed6-95b0dacd75b1.gz.
+2024-12-09 01:07:03,829 - INFO - assuming fcidump.li_h_cc-pVQZ.c21d87dd-9338-4498-8ed6-95b0dacd75b1.gz is an FCIDUMP file.
+2024-12-09 01:07:03,844 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,844 - INFO - instance_data_object_uuid c21d87dd-9338-4498-8ed6-95b0dacd75b1 is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,844 - INFO - supporting data file UUID: 10693a03-698b-416a-80c0-dd563193c1d4.
+2024-12-09 01:07:03,844 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVQZ.10693a03-698b-416a-80c0-dd563193c1d4.chk.
+2024-12-09 01:07:03,844 - INFO - assuming li_h_cc-pVQZ.10693a03-698b-416a-80c0-dd563193c1d4.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:03,844 - INFO - task UUID: d15db194-aa2d-4de9-8f86-fcffeb82f38b...
+2024-12-09 01:07:03,846 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,846 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,846 - INFO - number of supporting files: 2
+2024-12-09 01:07:03,846 - INFO - supporting data file UUID: 02d12f52-ff42-4adf-99b9-acada93cb96b.
+2024-12-09 01:07:03,846 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.gz.
+2024-12-09 01:07:03,846 - INFO - assuming fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.gz is an FCIDUMP file.
+2024-12-09 01:07:03,860 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,861 - INFO - instance_data_object_uuid 02d12f52-ff42-4adf-99b9-acada93cb96b is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,861 - INFO - supporting data file UUID: 17337d1b-d2a5-4121-bf4a-d7236edd5c05.
+2024-12-09 01:07:03,861 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVTZ.17337d1b-d2a5-4121-bf4a-d7236edd5c05.chk.
+2024-12-09 01:07:03,861 - INFO - assuming li_h_cc-pVTZ.17337d1b-d2a5-4121-bf4a-d7236edd5c05.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:03,861 - INFO - parsing ../problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json
+2024-12-09 01:07:03,861 - INFO - problem_instance UUID: e2212cdf-adef-454a-b218-05041d723c55
+2024-12-09 01:07:03,861 - INFO - problem_instance short name: MnO_0
+2024-12-09 01:07:03,861 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:03,862 - INFO - task UUID: f0ee8150-86e2-4f9e-ae35-95af38f3c69e...
+2024-12-09 01:07:03,863 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,863 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,863 - INFO - number of supporting files: 2
+2024-12-09 01:07:03,863 - INFO - supporting data file UUID: 55355f72-52f0-427d-b5ac-3b41666ca5fb.
+2024-12-09 01:07:03,863 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.MnO_vdz.55355f72-52f0-427d-b5ac-3b41666ca5fb.gz.
+2024-12-09 01:07:03,863 - INFO - assuming fcidump.MnO_vdz.55355f72-52f0-427d-b5ac-3b41666ca5fb.gz is an FCIDUMP file.
+2024-12-09 01:07:03,878 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,878 - INFO - instance_data_object_uuid 55355f72-52f0-427d-b5ac-3b41666ca5fb is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,878 - INFO - supporting data file UUID: fcdc3853-9542-4586-a0bc-9ec19df6a63a.
+2024-12-09 01:07:03,878 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/MnO_vdz.fcdc3853-9542-4586-a0bc-9ec19df6a63a.chk.
+2024-12-09 01:07:03,878 - INFO - assuming MnO_vdz.fcdc3853-9542-4586-a0bc-9ec19df6a63a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:03,878 - INFO - parsing ../problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json
+2024-12-09 01:07:03,879 - INFO - problem_instance UUID: b8fe08a4-82fe-4636-9812-b1e0666f95b5
+2024-12-09 01:07:03,879 - INFO - problem_instance short name: Cr_0
+2024-12-09 01:07:03,879 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:03,879 - INFO - task UUID: 5d85532e-9116-48a1-9810-7925c9ed9c57...
+2024-12-09 01:07:03,880 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,880 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,880 - INFO - number of supporting files: 2
+2024-12-09 01:07:03,880 - INFO - supporting data file UUID: be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.
+2024-12-09 01:07:03,880 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr0_vdz.be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.gz.
+2024-12-09 01:07:03,880 - INFO - assuming fcidump.Cr0_vdz.be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.gz is an FCIDUMP file.
+2024-12-09 01:07:03,895 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,895 - INFO - instance_data_object_uuid be2e7f6c-ccba-45ce-a42b-bd1d828b2d18 is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,895 - INFO - supporting data file UUID: 40f36526-3534-4688-8bd5-9cb9e1a8a6c8.
+2024-12-09 01:07:03,895 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cr0_vdz.40f36526-3534-4688-8bd5-9cb9e1a8a6c8.chk.
+2024-12-09 01:07:03,896 - INFO - assuming Cr0_vdz.40f36526-3534-4688-8bd5-9cb9e1a8a6c8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:03,896 - INFO - task UUID: 35b59fd4-e046-4d69-ba52-4b94a7777ac3...
+2024-12-09 01:07:03,897 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,897 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,897 - INFO - number of supporting files: 2
+2024-12-09 01:07:03,897 - INFO - supporting data file UUID: dd44b59c-f6b3-4f9a-acfe-34eaf6de3411.
+2024-12-09 01:07:03,897 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr0_vtz.dd44b59c-f6b3-4f9a-acfe-34eaf6de3411.gz.
+2024-12-09 01:07:03,897 - INFO - assuming fcidump.Cr0_vtz.dd44b59c-f6b3-4f9a-acfe-34eaf6de3411.gz is an FCIDUMP file.
+2024-12-09 01:07:03,912 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,913 - INFO - instance_data_object_uuid dd44b59c-f6b3-4f9a-acfe-34eaf6de3411 is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,913 - INFO - supporting data file UUID: 83f5e74f-7848-4b7d-8c79-85ff5e3ecd8a.
+2024-12-09 01:07:03,913 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cr0_vtz.83f5e74f-7848-4b7d-8c79-85ff5e3ecd8a.chk.
+2024-12-09 01:07:03,913 - INFO - assuming Cr0_vtz.83f5e74f-7848-4b7d-8c79-85ff5e3ecd8a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:03,913 - INFO - parsing ../problem_instances/problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json
+2024-12-09 01:07:03,913 - INFO - problem_instance UUID: 9823b0dd-87b6-4793-9741-e8cbcf2b50c0
+2024-12-09 01:07:03,913 - INFO - problem_instance short name: Ti_1
+2024-12-09 01:07:03,913 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:03,913 - INFO - task UUID: 2cd76a23-0514-458a-b588-94e2d10564d3...
+2024-12-09 01:07:03,914 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,915 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,915 - INFO - number of supporting files: 2
+2024-12-09 01:07:03,915 - INFO - supporting data file UUID: 760e312c-9982-486d-b50e-d9acb003aedc.
+2024-12-09 01:07:03,915 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti1_vdz.760e312c-9982-486d-b50e-d9acb003aedc.gz.
+2024-12-09 01:07:03,915 - INFO - assuming fcidump.Ti1_vdz.760e312c-9982-486d-b50e-d9acb003aedc.gz is an FCIDUMP file.
+2024-12-09 01:07:03,930 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,930 - INFO - instance_data_object_uuid 760e312c-9982-486d-b50e-d9acb003aedc is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,930 - INFO - supporting data file UUID: c4414ea6-320e-4c98-89ef-cc16d7932fd7.
+2024-12-09 01:07:03,930 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Ti1_vdz.c4414ea6-320e-4c98-89ef-cc16d7932fd7.chk.
+2024-12-09 01:07:03,930 - INFO - assuming Ti1_vdz.c4414ea6-320e-4c98-89ef-cc16d7932fd7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:03,930 - INFO - task UUID: c7049602-5460-4277-8148-d9c66012f8f0...
+2024-12-09 01:07:03,932 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,932 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,932 - INFO - number of supporting files: 2
+2024-12-09 01:07:03,932 - INFO - supporting data file UUID: 2ae865cc-f4c6-4e9f-903c-c8221e06b7a9.
+2024-12-09 01:07:03,932 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti1_vtz.2ae865cc-f4c6-4e9f-903c-c8221e06b7a9.gz.
+2024-12-09 01:07:03,932 - INFO - assuming fcidump.Ti1_vtz.2ae865cc-f4c6-4e9f-903c-c8221e06b7a9.gz is an FCIDUMP file.
+2024-12-09 01:07:03,947 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,947 - INFO - instance_data_object_uuid 2ae865cc-f4c6-4e9f-903c-c8221e06b7a9 is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,947 - INFO - supporting data file UUID: 1391b3e4-1862-4808-8990-dab576dade6a.
+2024-12-09 01:07:03,947 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Ti1_vtz.1391b3e4-1862-4808-8990-dab576dade6a.chk.
+2024-12-09 01:07:03,947 - INFO - assuming Ti1_vtz.1391b3e4-1862-4808-8990-dab576dade6a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:03,947 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
+2024-12-09 01:07:03,948 - INFO - problem_instance UUID: 42958a3e-8b35-4992-acd8-6711848066c1
+2024-12-09 01:07:03,948 - INFO - problem_instance short name: planted_solution_0006
+2024-12-09 01:07:03,948 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:03,948 - INFO - task UUID: d28f02ba-d43f-4df9-a01a-f1e8ac326e08...
+2024-12-09 01:07:03,949 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,949 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,949 - INFO - number of supporting files: 1
+2024-12-09 01:07:03,949 - INFO - supporting data file UUID: a4b9a6bd-4479-44b2-b172-642f74396781.
+2024-12-09 01:07:03,949 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz.
+2024-12-09 01:07:03,949 - INFO - assuming fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz is an FCIDUMP file.
+2024-12-09 01:07:03,964 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,964 - INFO - instance_data_object_uuid a4b9a6bd-4479-44b2-b172-642f74396781 is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,964 - INFO - parsing ../problem_instances/problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json
+2024-12-09 01:07:03,964 - INFO - problem_instance UUID: 18e1973e-d6cf-48d6-9ca4-c1af21ff7c98
+2024-12-09 01:07:03,964 - INFO - problem_instance short name: V_1
+2024-12-09 01:07:03,965 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:03,965 - INFO - task UUID: 6d0f8edd-507f-43d5-9960-9ad49532ee42...
+2024-12-09 01:07:03,966 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,966 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,966 - INFO - number of supporting files: 2
+2024-12-09 01:07:03,966 - INFO - supporting data file UUID: cf7aa422-2b82-4d7c-a031-8923e1fc8a41.
+2024-12-09 01:07:03,966 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V1_vdz.cf7aa422-2b82-4d7c-a031-8923e1fc8a41.gz.
+2024-12-09 01:07:03,966 - INFO - assuming fcidump.V1_vdz.cf7aa422-2b82-4d7c-a031-8923e1fc8a41.gz is an FCIDUMP file.
+2024-12-09 01:07:03,981 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,981 - INFO - instance_data_object_uuid cf7aa422-2b82-4d7c-a031-8923e1fc8a41 is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,981 - INFO - supporting data file UUID: 722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.
+2024-12-09 01:07:03,981 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/V1_vdz.722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.chk.
+2024-12-09 01:07:03,981 - INFO - assuming V1_vdz.722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:03,982 - INFO - task UUID: 106deaf8-422f-4e06-bf25-6191abd6eecf...
+2024-12-09 01:07:03,983 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:03,983 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:03,983 - INFO - number of supporting files: 2
+2024-12-09 01:07:03,983 - INFO - supporting data file UUID: 1ddf0c08-d7f1-48b7-8c85-c7e50997c771.
+2024-12-09 01:07:03,983 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V1_vtz.1ddf0c08-d7f1-48b7-8c85-c7e50997c771.gz.
+2024-12-09 01:07:03,983 - INFO - assuming fcidump.V1_vtz.1ddf0c08-d7f1-48b7-8c85-c7e50997c771.gz is an FCIDUMP file.
+2024-12-09 01:07:03,998 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:03,998 - INFO - instance_data_object_uuid 1ddf0c08-d7f1-48b7-8c85-c7e50997c771 is already in the feature database.  Skipping it!
+2024-12-09 01:07:03,998 - INFO - supporting data file UUID: 0eb8a149-4609-4453-8dab-44e04a701ba1.
+2024-12-09 01:07:03,998 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/V1_vtz.0eb8a149-4609-4453-8dab-44e04a701ba1.chk.
+2024-12-09 01:07:03,999 - INFO - assuming V1_vtz.0eb8a149-4609-4453-8dab-44e04a701ba1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:03,999 - INFO - parsing ../problem_instances/problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json
+2024-12-09 01:07:03,999 - INFO - problem_instance UUID: 55d0ed82-0560-4448-8459-c2ba00654d9d
+2024-12-09 01:07:03,999 - INFO - problem_instance short name: FeO_0
+2024-12-09 01:07:03,999 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:03,999 - INFO - task UUID: b8344eb5-f574-4198-b917-8312240ba288...
+2024-12-09 01:07:04,000 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,001 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,001 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,001 - INFO - supporting data file UUID: 3f1777dc-c493-4aa7-b3d1-6271d9bed459.
+2024-12-09 01:07:04,001 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.FeO_vdz.3f1777dc-c493-4aa7-b3d1-6271d9bed459.gz.
+2024-12-09 01:07:04,001 - INFO - assuming fcidump.FeO_vdz.3f1777dc-c493-4aa7-b3d1-6271d9bed459.gz is an FCIDUMP file.
+2024-12-09 01:07:04,019 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,019 - INFO - instance_data_object_uuid 3f1777dc-c493-4aa7-b3d1-6271d9bed459 is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,019 - INFO - supporting data file UUID: 8bb3298d-0a60-4249-bfc5-94f399fbd522.
+2024-12-09 01:07:04,019 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/FeO_vdz.8bb3298d-0a60-4249-bfc5-94f399fbd522.chk.
+2024-12-09 01:07:04,019 - INFO - assuming FeO_vdz.8bb3298d-0a60-4249-bfc5-94f399fbd522.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,019 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
+2024-12-09 01:07:04,020 - INFO - problem_instance UUID: 766ba2da-e72a-4e03-a739-f97269026fc4
+2024-12-09 01:07:04,020 - INFO - problem_instance short name: planted_solution_0011
+2024-12-09 01:07:04,020 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:04,020 - INFO - task UUID: 0021e256-8e13-42db-839d-e9155e8af82c...
+2024-12-09 01:07:04,021 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,022 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,022 - INFO - number of supporting files: 1
+2024-12-09 01:07:04,022 - INFO - supporting data file UUID: befcf6f0-cfcb-49b7-b661-de48ad8a44c8.
+2024-12-09 01:07:04,022 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz.
+2024-12-09 01:07:04,022 - INFO - assuming fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz is an FCIDUMP file.
+2024-12-09 01:07:04,038 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,038 - INFO - instance_data_object_uuid befcf6f0-cfcb-49b7-b661-de48ad8a44c8 is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,038 - INFO - parsing ../problem_instances/problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
+2024-12-09 01:07:04,038 - INFO - problem_instance UUID: 90d4e4fc-1216-4846-b45f-198c0530e29b
+2024-12-09 01:07:04,038 - INFO - problem_instance short name: mo2_n2
+2024-12-09 01:07:04,038 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:04,038 - INFO - task UUID: e3a07092-d1e5-4867-a4d7-d0258f9df6db...
+2024-12-09 01:07:04,038 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:04,039 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:04,039 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:04,040 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,040 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,041 - INFO - number of supporting files: 1
+2024-12-09 01:07:04,041 - INFO - supporting data file UUID: 09c3ddd5-0187-46e8-95c3-157c470cb69a.
+2024-12-09 01:07:04,041 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.13_1_lut_ts_noncan_0.2_new.09c3ddd5-0187-46e8-95c3-157c470cb69a.gz.
+2024-12-09 01:07:04,041 - INFO - assuming fcidump.13_1_lut_ts_noncan_0.2_new.09c3ddd5-0187-46e8-95c3-157c470cb69a.gz is an FCIDUMP file.
+2024-12-09 01:07:04,055 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,056 - INFO - instance_data_object_uuid 09c3ddd5-0187-46e8-95c3-157c470cb69a is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,056 - INFO - task UUID: 138733f0-08f5-4077-b848-813c8ec53c79...
+2024-12-09 01:07:04,056 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:04,056 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:04,056 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:04,057 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,058 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,058 - INFO - number of supporting files: 1
+2024-12-09 01:07:04,058 - INFO - supporting data file UUID: f36a9dbc-c34a-401f-8ea6-dc996d785edf.
+2024-12-09 01:07:04,058 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.14_1_lut_prod_noncan_0.2_new.f36a9dbc-c34a-401f-8ea6-dc996d785edf.gz.
+2024-12-09 01:07:04,058 - INFO - assuming fcidump.14_1_lut_prod_noncan_0.2_new.f36a9dbc-c34a-401f-8ea6-dc996d785edf.gz is an FCIDUMP file.
+2024-12-09 01:07:04,073 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,073 - INFO - instance_data_object_uuid f36a9dbc-c34a-401f-8ea6-dc996d785edf is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,073 - INFO - task UUID: 79b74ad4-afa8-458f-87a3-a5ec339056c6...
+2024-12-09 01:07:04,073 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:04,073 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:04,073 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:04,074 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,075 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,075 - INFO - number of supporting files: 1
+2024-12-09 01:07:04,075 - INFO - supporting data file UUID: 9cba211b-820c-4ad4-a050-336e8049e1c7.
+2024-12-09 01:07:04,075 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.15_1_lut_react_noncan_0.2_new.9cba211b-820c-4ad4-a050-336e8049e1c7.gz.
+2024-12-09 01:07:04,075 - INFO - assuming fcidump.15_1_lut_react_noncan_0.2_new.9cba211b-820c-4ad4-a050-336e8049e1c7.gz is an FCIDUMP file.
+2024-12-09 01:07:04,090 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,090 - INFO - instance_data_object_uuid 9cba211b-820c-4ad4-a050-336e8049e1c7 is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,090 - INFO - parsing ../problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json
+2024-12-09 01:07:04,090 - INFO - problem_instance UUID: 7ca1486c-06a5-47c1-b8ab-eab491ffc68b
+2024-12-09 01:07:04,091 - INFO - problem_instance short name: c_h2_singlet_0
+2024-12-09 01:07:04,091 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:04,091 - INFO - task UUID: 5f0ac7ac-1dcc-46a6-bfa0-6e76c73a0bdd...
+2024-12-09 01:07:04,092 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,092 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,092 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,092 - INFO - supporting data file UUID: 290cfb48-dbdd-4915-bbaf-b0bc69fa070c.
+2024-12-09 01:07:04,092 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz.
+2024-12-09 01:07:04,092 - INFO - assuming fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz is an FCIDUMP file.
+2024-12-09 01:07:04,107 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,107 - INFO - instance_data_object_uuid 290cfb48-dbdd-4915-bbaf-b0bc69fa070c is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,107 - INFO - supporting data file UUID: c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.
+2024-12-09 01:07:04,107 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk.
+2024-12-09 01:07:04,107 - INFO - assuming c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,107 - INFO - task UUID: 6a16e45d-545d-4827-9617-3c83fb323a97...
+2024-12-09 01:07:04,109 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,109 - INFO - number of orbitals:  115
+2024-12-09 01:07:04,109 - INFO - too many orbitals!  we are only considering max_num_orbitals 105.
+2024-12-09 01:07:04,109 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:04,109 - INFO - moving on ...
+2024-12-09 01:07:04,109 - INFO - task UUID: 8fa0ddcf-9b98-4144-8250-522f38c28b02...
+2024-12-09 01:07:04,110 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,110 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,110 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,110 - INFO - supporting data file UUID: 59fca8b4-25f4-44f7-b961-34d6a4037051.
+2024-12-09 01:07:04,110 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVTZ.59fca8b4-25f4-44f7-b961-34d6a4037051.gz.
+2024-12-09 01:07:04,110 - INFO - assuming fcidump.c_h2_singlet_cc-pVTZ.59fca8b4-25f4-44f7-b961-34d6a4037051.gz is an FCIDUMP file.
+2024-12-09 01:07:04,125 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,125 - INFO - instance_data_object_uuid 59fca8b4-25f4-44f7-b961-34d6a4037051 is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,125 - INFO - supporting data file UUID: 3accd35c-ae52-4f9b-9a98-a9069b1768d3.
+2024-12-09 01:07:04,125 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVTZ.3accd35c-ae52-4f9b-9a98-a9069b1768d3.chk.
+2024-12-09 01:07:04,125 - INFO - assuming c_h2_singlet_cc-pVTZ.3accd35c-ae52-4f9b-9a98-a9069b1768d3.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,125 - INFO - parsing ../problem_instances/problem_instance.ozone.9560107e-f1ad-4480-aa51-ef03edda6e19.json
+2024-12-09 01:07:04,125 - INFO - problem_instance UUID: 9560107e-f1ad-4480-aa51-ef03edda6e19
+2024-12-09 01:07:04,125 - INFO - problem_instance short name: ozone
+2024-12-09 01:07:04,125 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-09 01:07:04,125 - INFO - task UUID: 881f5275-83eb-470c-80fe-eebb7ced30e9...
+2024-12-09 01:07:04,126 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:04,126 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:04,126 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:04,127 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,127 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,128 - INFO - number of supporting files: 1
+2024-12-09 01:07:04,128 - INFO - supporting data file UUID: b0c72570-cf06-4ecc-ae64-52a65720c849.
+2024-12-09 01:07:04,128 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_cc-pvdz.b0c72570-cf06-4ecc-ae64-52a65720c849.gz.
+2024-12-09 01:07:04,128 - INFO - assuming FCIDUMP_g_ring_b_cc-pvdz.b0c72570-cf06-4ecc-ae64-52a65720c849.gz is an FCIDUMP file.
+2024-12-09 01:07:04,142 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,142 - INFO - instance_data_object_uuid b0c72570-cf06-4ecc-ae64-52a65720c849 is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,143 - INFO - task UUID: e0de65ed-e45e-46e0-a57b-c6ad4efbdafe...
+2024-12-09 01:07:04,143 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:04,143 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:04,143 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:04,144 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,145 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,145 - INFO - number of supporting files: 1
+2024-12-09 01:07:04,145 - INFO - supporting data file UUID: 598f7475-c056-4a46-8d20-5159c73e5d02.
+2024-12-09 01:07:04,145 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz.
+2024-12-09 01:07:04,145 - INFO - assuming FCIDUMP_g_ring_b_sto-3g.598f7475-c056-4a46-8d20-5159c73e5d02.gz is an FCIDUMP file.
+2024-12-09 01:07:04,159 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,160 - INFO - instance_data_object_uuid 598f7475-c056-4a46-8d20-5159c73e5d02 is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,160 - INFO - task UUID: 6918e02b-1e04-40bf-a800-1c9ed100d261...
+2024-12-09 01:07:04,160 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:04,160 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:04,160 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:04,161 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,162 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,162 - INFO - number of supporting files: 1
+2024-12-09 01:07:04,162 - INFO - supporting data file UUID: 8fc9b179-ff7d-4402-b0cf-18ec074b211a.
+2024-12-09 01:07:04,162 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_ring_b_cc-pvtz.8fc9b179-ff7d-4402-b0cf-18ec074b211a.gz.
+2024-12-09 01:07:04,162 - INFO - assuming FCIDUMP_g_ring_b_cc-pvtz.8fc9b179-ff7d-4402-b0cf-18ec074b211a.gz is an FCIDUMP file.
+2024-12-09 01:07:04,176 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,177 - INFO - instance_data_object_uuid 8fc9b179-ff7d-4402-b0cf-18ec074b211a is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,177 - INFO - task UUID: a2ad41b8-37bb-44e1-be3e-df1052952e9c...
+2024-12-09 01:07:04,177 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:04,177 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:04,177 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:04,178 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,179 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,179 - INFO - number of supporting files: 1
+2024-12-09 01:07:04,179 - INFO - supporting data file UUID: 1a42101c-3c00-4105-8ed3-9275bf0d18db.
+2024-12-09 01:07:04,179 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_cc-pvdz.1a42101c-3c00-4105-8ed3-9275bf0d18db.gz.
+2024-12-09 01:07:04,179 - INFO - assuming FCIDUMP_g_bent_b_cc-pvdz.1a42101c-3c00-4105-8ed3-9275bf0d18db.gz is an FCIDUMP file.
+2024-12-09 01:07:04,193 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,194 - INFO - instance_data_object_uuid 1a42101c-3c00-4105-8ed3-9275bf0d18db is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,194 - INFO - task UUID: b4968ccd-6711-4173-8f80-f16094b3e0cd...
+2024-12-09 01:07:04,194 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:04,194 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:04,194 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:04,195 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,196 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,196 - INFO - number of supporting files: 1
+2024-12-09 01:07:04,196 - INFO - supporting data file UUID: 93698b08-3188-4961-b551-50ac2c1e62b3.
+2024-12-09 01:07:04,196 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz.
+2024-12-09 01:07:04,196 - INFO - assuming FCIDUMP_g_bent_b_sto-3g.93698b08-3188-4961-b551-50ac2c1e62b3.gz is an FCIDUMP file.
+2024-12-09 01:07:04,211 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,211 - INFO - instance_data_object_uuid 93698b08-3188-4961-b551-50ac2c1e62b3 is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,212 - INFO - task UUID: ee2925f1-a302-4c21-b33c-5cb30b10270f...
+2024-12-09 01:07:04,212 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:04,212 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:04,212 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:04,213 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,214 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,214 - INFO - number of supporting files: 1
+2024-12-09 01:07:04,214 - INFO - supporting data file UUID: 8b6ad6f7-f004-4941-95b2-829eb3723c8d.
+2024-12-09 01:07:04,214 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_g_bent_b_cc-pvtz.8b6ad6f7-f004-4941-95b2-829eb3723c8d.gz.
+2024-12-09 01:07:04,214 - INFO - assuming FCIDUMP_g_bent_b_cc-pvtz.8b6ad6f7-f004-4941-95b2-829eb3723c8d.gz is an FCIDUMP file.
+2024-12-09 01:07:04,229 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,229 - INFO - instance_data_object_uuid 8b6ad6f7-f004-4941-95b2-829eb3723c8d is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,229 - INFO - parsing ../problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json
+2024-12-09 01:07:04,229 - INFO - problem_instance UUID: e2212cdf-adef-454a-b218-05041d723c55
+2024-12-09 01:07:04,229 - INFO - problem_instance short name: MnO_0
+2024-12-09 01:07:04,229 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:04,229 - INFO - task UUID: f0ee8150-86e2-4f9e-ae35-95af38f3c69e...
+2024-12-09 01:07:04,231 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,231 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,231 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,231 - INFO - supporting data file UUID: 55355f72-52f0-427d-b5ac-3b41666ca5fb.
+2024-12-09 01:07:04,231 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.MnO_vdz.55355f72-52f0-427d-b5ac-3b41666ca5fb.gz.
+2024-12-09 01:07:04,231 - INFO - assuming fcidump.MnO_vdz.55355f72-52f0-427d-b5ac-3b41666ca5fb.gz is an FCIDUMP file.
+2024-12-09 01:07:04,245 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,246 - INFO - instance_data_object_uuid 55355f72-52f0-427d-b5ac-3b41666ca5fb is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,246 - INFO - supporting data file UUID: fcdc3853-9542-4586-a0bc-9ec19df6a63a.
+2024-12-09 01:07:04,246 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/MnO_vdz.fcdc3853-9542-4586-a0bc-9ec19df6a63a.chk.
+2024-12-09 01:07:04,246 - INFO - assuming MnO_vdz.fcdc3853-9542-4586-a0bc-9ec19df6a63a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,246 - INFO - parsing ../problem_instances/problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json
+2024-12-09 01:07:04,246 - INFO - problem_instance UUID: 208f2e50-2b56-4e72-815a-cba5cec1264c
+2024-12-09 01:07:04,246 - INFO - problem_instance short name: h2_s_0
+2024-12-09 01:07:04,246 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:04,246 - INFO - task UUID: f2f09d9f-8328-4d4a-ba91-089f9e56bf0d...
+2024-12-09 01:07:04,248 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,248 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,248 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,248 - INFO - supporting data file UUID: 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.
+2024-12-09 01:07:04,248 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz.
+2024-12-09 01:07:04,248 - INFO - assuming fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz is an FCIDUMP file.
+2024-12-09 01:07:04,262 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,263 - INFO - instance_data_object_uuid 11a0ff0b-3c6f-416f-be8a-a02acd56aeb9 is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,263 - INFO - supporting data file UUID: b28fc567-776a-49e9-b537-f885125f2e41.
+2024-12-09 01:07:04,263 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk.
+2024-12-09 01:07:04,263 - INFO - assuming h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,263 - INFO - task UUID: 3d5186f9-82b3-4de0-9bc1-242d7bdb678a...
+2024-12-09 01:07:04,264 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,264 - INFO - number of orbitals:  119
+2024-12-09 01:07:04,264 - INFO - too many orbitals!  we are only considering max_num_orbitals 105.
+2024-12-09 01:07:04,264 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:04,264 - INFO - moving on ...
+2024-12-09 01:07:04,264 - INFO - task UUID: ec0baf59-05f5-49df-b5e5-8f887d822a10...
+2024-12-09 01:07:04,265 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,266 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,266 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,266 - INFO - supporting data file UUID: 83f0f242-e184-4581-a77a-f019731d8a6f.
+2024-12-09 01:07:04,266 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVTZ.83f0f242-e184-4581-a77a-f019731d8a6f.gz.
+2024-12-09 01:07:04,266 - INFO - assuming fcidump.h2_s_cc-pVTZ.83f0f242-e184-4581-a77a-f019731d8a6f.gz is an FCIDUMP file.
+2024-12-09 01:07:04,281 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,281 - INFO - instance_data_object_uuid 83f0f242-e184-4581-a77a-f019731d8a6f is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,281 - INFO - supporting data file UUID: 2081f24a-d7ea-452a-b9bc-9901d06282d6.
+2024-12-09 01:07:04,281 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVTZ.2081f24a-d7ea-452a-b9bc-9901d06282d6.chk.
+2024-12-09 01:07:04,281 - INFO - assuming h2_s_cc-pVTZ.2081f24a-d7ea-452a-b9bc-9901d06282d6.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,282 - INFO - parsing ../problem_instances/problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json
+2024-12-09 01:07:04,282 - INFO - problem_instance UUID: 05abb33d-ecea-406f-8832-31a814b26dfd
+2024-12-09 01:07:04,282 - INFO - problem_instance short name: Fe_0
+2024-12-09 01:07:04,282 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:04,282 - INFO - task UUID: 5b8f4746-a08b-4ec5-92e2-ce55cc2fdb75...
+2024-12-09 01:07:04,283 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,283 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,283 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,283 - INFO - supporting data file UUID: 133ec573-3d06-4582-b2f5-8afe8be8dbe3.
+2024-12-09 01:07:04,283 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe0_vdz.133ec573-3d06-4582-b2f5-8afe8be8dbe3.gz.
+2024-12-09 01:07:04,283 - INFO - assuming fcidump.Fe0_vdz.133ec573-3d06-4582-b2f5-8afe8be8dbe3.gz is an FCIDUMP file.
+2024-12-09 01:07:04,298 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,298 - INFO - instance_data_object_uuid 133ec573-3d06-4582-b2f5-8afe8be8dbe3 is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,298 - INFO - supporting data file UUID: 6644ed13-743e-4f98-8ab9-6c2abf88d032.
+2024-12-09 01:07:04,298 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Fe0_vdz.6644ed13-743e-4f98-8ab9-6c2abf88d032.chk.
+2024-12-09 01:07:04,298 - INFO - assuming Fe0_vdz.6644ed13-743e-4f98-8ab9-6c2abf88d032.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,299 - INFO - task UUID: c63f5f9b-ee73-4887-949b-dd1e74c31874...
+2024-12-09 01:07:04,300 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,300 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,300 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,300 - INFO - supporting data file UUID: cb274492-6acb-4426-a4f6-8cb4a8cef3c5.
+2024-12-09 01:07:04,300 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe0_vtz.cb274492-6acb-4426-a4f6-8cb4a8cef3c5.gz.
+2024-12-09 01:07:04,300 - INFO - assuming fcidump.Fe0_vtz.cb274492-6acb-4426-a4f6-8cb4a8cef3c5.gz is an FCIDUMP file.
+2024-12-09 01:07:04,314 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,315 - INFO - instance_data_object_uuid cb274492-6acb-4426-a4f6-8cb4a8cef3c5 is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,315 - INFO - supporting data file UUID: 9d520d39-2e21-4294-8d58-af6d068b38de.
+2024-12-09 01:07:04,315 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Fe0_vtz.9d520d39-2e21-4294-8d58-af6d068b38de.chk.
+2024-12-09 01:07:04,315 - INFO - assuming Fe0_vtz.9d520d39-2e21-4294-8d58-af6d068b38de.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,315 - INFO - parsing ../problem_instances/problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json
+2024-12-09 01:07:04,315 - INFO - problem_instance UUID: 5524b5e5-adba-4322-9808-69e75e4335b2
+2024-12-09 01:07:04,315 - INFO - problem_instance short name: h3_c_o_h_0
+2024-12-09 01:07:04,315 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:04,315 - INFO - task UUID: fc3586af-0290-4a4a-81e1-422a1d331a09...
+2024-12-09 01:07:04,316 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,317 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,317 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,317 - INFO - supporting data file UUID: 26a32758-4c43-4add-a12e-7273b2ddfd0e.
+2024-12-09 01:07:04,317 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h3_c_o_h_cc-pVDZ.26a32758-4c43-4add-a12e-7273b2ddfd0e.gz.
+2024-12-09 01:07:04,317 - INFO - assuming fcidump.h3_c_o_h_cc-pVDZ.26a32758-4c43-4add-a12e-7273b2ddfd0e.gz is an FCIDUMP file.
+2024-12-09 01:07:04,331 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,332 - INFO - instance_data_object_uuid 26a32758-4c43-4add-a12e-7273b2ddfd0e is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,332 - INFO - supporting data file UUID: fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.
+2024-12-09 01:07:04,332 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h3_c_o_h_cc-pVDZ.fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.chk.
+2024-12-09 01:07:04,332 - INFO - assuming h3_c_o_h_cc-pVDZ.fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,332 - INFO - task UUID: 7ecc9a42-2b18-4179-81ec-583598fa579b...
+2024-12-09 01:07:04,333 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,333 - INFO - number of orbitals:  116
+2024-12-09 01:07:04,333 - INFO - too many orbitals!  we are only considering max_num_orbitals 105.
+2024-12-09 01:07:04,333 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:04,333 - INFO - moving on ...
+2024-12-09 01:07:04,333 - INFO - parsing ../problem_instances/problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json
+2024-12-09 01:07:04,334 - INFO - problem_instance UUID: d712afaf-6ec4-42d9-b5fd-1edee3ec1046
+2024-12-09 01:07:04,334 - INFO - problem_instance short name: O_1
+2024-12-09 01:07:04,334 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:04,334 - INFO - task UUID: 752966e5-7de7-4506-82ae-6b22cd54b1c1...
+2024-12-09 01:07:04,335 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,335 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,335 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,335 - INFO - supporting data file UUID: 0767fb16-25bd-4f1c-b134-6b536191b36e.
+2024-12-09 01:07:04,335 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz.
+2024-12-09 01:07:04,335 - INFO - assuming fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz is an FCIDUMP file.
+2024-12-09 01:07:04,349 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,350 - INFO - instance_data_object_uuid 0767fb16-25bd-4f1c-b134-6b536191b36e is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,350 - INFO - supporting data file UUID: db942588-339b-4fb6-a293-f853ebb812d7.
+2024-12-09 01:07:04,350 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk.
+2024-12-09 01:07:04,350 - INFO - assuming O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,350 - INFO - task UUID: 64122cc6-e1bb-4c11-8d00-2189d27194f1...
+2024-12-09 01:07:04,351 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,351 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,351 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,351 - INFO - supporting data file UUID: 3b587c2c-9579-4c7b-8b3f-e00c69c42981.
+2024-12-09 01:07:04,351 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vqz.3b587c2c-9579-4c7b-8b3f-e00c69c42981.gz.
+2024-12-09 01:07:04,351 - INFO - assuming fcidump.O1_vqz.3b587c2c-9579-4c7b-8b3f-e00c69c42981.gz is an FCIDUMP file.
+2024-12-09 01:07:04,366 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,367 - INFO - instance_data_object_uuid 3b587c2c-9579-4c7b-8b3f-e00c69c42981 is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,367 - INFO - supporting data file UUID: 9f9fdd09-bfd1-4771-a9b7-fbd854a6b0dc.
+2024-12-09 01:07:04,367 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vqz.9f9fdd09-bfd1-4771-a9b7-fbd854a6b0dc.chk.
+2024-12-09 01:07:04,367 - INFO - assuming O1_vqz.9f9fdd09-bfd1-4771-a9b7-fbd854a6b0dc.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,367 - INFO - task UUID: f9bdbb3b-91b6-43f3-93ca-bef1e10d3835...
+2024-12-09 01:07:04,368 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,368 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,368 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,368 - INFO - supporting data file UUID: ee1c9912-bca9-42fa-a90d-421e9a26c785.
+2024-12-09 01:07:04,368 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.gz.
+2024-12-09 01:07:04,369 - INFO - assuming fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.gz is an FCIDUMP file.
+2024-12-09 01:07:04,383 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,383 - INFO - instance_data_object_uuid ee1c9912-bca9-42fa-a90d-421e9a26c785 is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,383 - INFO - supporting data file UUID: b295de3f-c1ac-42ed-baf4-97cc52e0dba2.
+2024-12-09 01:07:04,383 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O1_vtz.b295de3f-c1ac-42ed-baf4-97cc52e0dba2.chk.
+2024-12-09 01:07:04,383 - INFO - assuming O1_vtz.b295de3f-c1ac-42ed-baf4-97cc52e0dba2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,384 - INFO - parsing ../problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json
+2024-12-09 01:07:04,384 - INFO - problem_instance UUID: b8fe08a4-82fe-4636-9812-b1e0666f95b5
+2024-12-09 01:07:04,384 - INFO - problem_instance short name: Cr_0
+2024-12-09 01:07:04,384 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:04,384 - INFO - task UUID: 5d85532e-9116-48a1-9810-7925c9ed9c57...
+2024-12-09 01:07:04,385 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,385 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,385 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,385 - INFO - supporting data file UUID: be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.
+2024-12-09 01:07:04,385 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr0_vdz.be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.gz.
+2024-12-09 01:07:04,385 - INFO - assuming fcidump.Cr0_vdz.be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.gz is an FCIDUMP file.
+2024-12-09 01:07:04,400 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,400 - INFO - instance_data_object_uuid be2e7f6c-ccba-45ce-a42b-bd1d828b2d18 is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,400 - INFO - supporting data file UUID: 40f36526-3534-4688-8bd5-9cb9e1a8a6c8.
+2024-12-09 01:07:04,401 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cr0_vdz.40f36526-3534-4688-8bd5-9cb9e1a8a6c8.chk.
+2024-12-09 01:07:04,401 - INFO - assuming Cr0_vdz.40f36526-3534-4688-8bd5-9cb9e1a8a6c8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,401 - INFO - task UUID: 35b59fd4-e046-4d69-ba52-4b94a7777ac3...
+2024-12-09 01:07:04,402 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,402 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,402 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,402 - INFO - supporting data file UUID: dd44b59c-f6b3-4f9a-acfe-34eaf6de3411.
+2024-12-09 01:07:04,402 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr0_vtz.dd44b59c-f6b3-4f9a-acfe-34eaf6de3411.gz.
+2024-12-09 01:07:04,402 - INFO - assuming fcidump.Cr0_vtz.dd44b59c-f6b3-4f9a-acfe-34eaf6de3411.gz is an FCIDUMP file.
+2024-12-09 01:07:04,417 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,417 - INFO - instance_data_object_uuid dd44b59c-f6b3-4f9a-acfe-34eaf6de3411 is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,417 - INFO - supporting data file UUID: 83f5e74f-7848-4b7d-8c79-85ff5e3ecd8a.
+2024-12-09 01:07:04,417 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cr0_vtz.83f5e74f-7848-4b7d-8c79-85ff5e3ecd8a.chk.
+2024-12-09 01:07:04,417 - INFO - assuming Cr0_vtz.83f5e74f-7848-4b7d-8c79-85ff5e3ecd8a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,418 - INFO - parsing ../problem_instances/problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json
+2024-12-09 01:07:04,418 - INFO - problem_instance UUID: cc7044d7-28e0-4fe2-bd6b-c9c758da4776
+2024-12-09 01:07:04,418 - INFO - problem_instance short name: h2_o2_0
+2024-12-09 01:07:04,418 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:04,418 - INFO - task UUID: 85743547-31ba-48ff-b854-220e4b9b620f...
+2024-12-09 01:07:04,419 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,419 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,419 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,419 - INFO - supporting data file UUID: 459b2739-8810-4cd9-82c4-4285c36a0193.
+2024-12-09 01:07:04,419 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz.
+2024-12-09 01:07:04,419 - INFO - assuming fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz is an FCIDUMP file.
+2024-12-09 01:07:04,434 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,435 - INFO - instance_data_object_uuid 459b2739-8810-4cd9-82c4-4285c36a0193 is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,435 - INFO - supporting data file UUID: ba9db214-256b-4302-9fc3-53c07a2a38f7.
+2024-12-09 01:07:04,435 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk.
+2024-12-09 01:07:04,435 - INFO - assuming h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,435 - INFO - task UUID: ae328238-7f54-43e2-bf9a-01c60563e578...
+2024-12-09 01:07:04,436 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,437 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,437 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,437 - INFO - supporting data file UUID: 1a0cce83-5b61-4c4e-a5d4-8825a9b89f65.
+2024-12-09 01:07:04,437 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o2_cc-pVTZ.1a0cce83-5b61-4c4e-a5d4-8825a9b89f65.gz.
+2024-12-09 01:07:04,437 - INFO - assuming fcidump.h2_o2_cc-pVTZ.1a0cce83-5b61-4c4e-a5d4-8825a9b89f65.gz is an FCIDUMP file.
+2024-12-09 01:07:04,452 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,452 - INFO - instance_data_object_uuid 1a0cce83-5b61-4c4e-a5d4-8825a9b89f65 is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,452 - INFO - supporting data file UUID: a269bb23-789a-4e5d-95fb-79e799b7b57d.
+2024-12-09 01:07:04,452 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o2_cc-pVTZ.a269bb23-789a-4e5d-95fb-79e799b7b57d.chk.
+2024-12-09 01:07:04,452 - INFO - assuming h2_o2_cc-pVTZ.a269bb23-789a-4e5d-95fb-79e799b7b57d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,452 - INFO - parsing ../problem_instances/problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json
+2024-12-09 01:07:04,453 - INFO - problem_instance UUID: 33c9a058-7a67-454c-856c-2519ba55b44d
+2024-12-09 01:07:04,453 - INFO - problem_instance short name: Fe_1
+2024-12-09 01:07:04,453 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:04,453 - INFO - task UUID: a7e26b10-bd6b-457c-978e-9050f6529007...
+2024-12-09 01:07:04,454 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,454 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,454 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,454 - INFO - supporting data file UUID: b57e3b82-2511-4c00-a850-f6aeba98b0b2.
+2024-12-09 01:07:04,454 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe1_vdz.b57e3b82-2511-4c00-a850-f6aeba98b0b2.gz.
+2024-12-09 01:07:04,454 - INFO - assuming fcidump.Fe1_vdz.b57e3b82-2511-4c00-a850-f6aeba98b0b2.gz is an FCIDUMP file.
+2024-12-09 01:07:04,469 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,469 - INFO - instance_data_object_uuid b57e3b82-2511-4c00-a850-f6aeba98b0b2 is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,469 - INFO - supporting data file UUID: eaab709a-c628-4295-85d0-412071d1d7cc.
+2024-12-09 01:07:04,469 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Fe1_vdz.eaab709a-c628-4295-85d0-412071d1d7cc.chk.
+2024-12-09 01:07:04,470 - INFO - assuming Fe1_vdz.eaab709a-c628-4295-85d0-412071d1d7cc.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,470 - INFO - task UUID: 6ab8d16c-b8f3-4780-b278-dad81646ca8c...
+2024-12-09 01:07:04,471 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,471 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,471 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,471 - INFO - supporting data file UUID: b9615d62-11ee-49f7-8df4-df94466b2211.
+2024-12-09 01:07:04,471 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe1_vtz.b9615d62-11ee-49f7-8df4-df94466b2211.gz.
+2024-12-09 01:07:04,471 - INFO - assuming fcidump.Fe1_vtz.b9615d62-11ee-49f7-8df4-df94466b2211.gz is an FCIDUMP file.
+2024-12-09 01:07:04,486 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,486 - INFO - instance_data_object_uuid b9615d62-11ee-49f7-8df4-df94466b2211 is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,486 - INFO - supporting data file UUID: 7421b0eb-3b7f-42d6-ae6b-6583666b38e2.
+2024-12-09 01:07:04,486 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Fe1_vtz.7421b0eb-3b7f-42d6-ae6b-6583666b38e2.chk.
+2024-12-09 01:07:04,487 - INFO - assuming Fe1_vtz.7421b0eb-3b7f-42d6-ae6b-6583666b38e2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,487 - INFO - parsing ../problem_instances/problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json
+2024-12-09 01:07:04,487 - INFO - problem_instance UUID: bc202949-d76c-4962-b937-5c12b298b8b4
+2024-12-09 01:07:04,487 - INFO - problem_instance short name: Mn_0
+2024-12-09 01:07:04,487 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:04,487 - INFO - task UUID: 289f5dfe-e6d5-48a3-a6ae-25088321d3c6...
+2024-12-09 01:07:04,488 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,488 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,488 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,488 - INFO - supporting data file UUID: a83413fb-96e3-466e-910b-6d4bab7cdf1d.
+2024-12-09 01:07:04,488 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn0_vdz.a83413fb-96e3-466e-910b-6d4bab7cdf1d.gz.
+2024-12-09 01:07:04,489 - INFO - assuming fcidump.Mn0_vdz.a83413fb-96e3-466e-910b-6d4bab7cdf1d.gz is an FCIDUMP file.
+2024-12-09 01:07:04,503 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,504 - INFO - instance_data_object_uuid a83413fb-96e3-466e-910b-6d4bab7cdf1d is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,504 - INFO - supporting data file UUID: da9344cd-a191-40aa-a0bd-726e7200facf.
+2024-12-09 01:07:04,504 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Mn0_vdz.da9344cd-a191-40aa-a0bd-726e7200facf.chk.
+2024-12-09 01:07:04,504 - INFO - assuming Mn0_vdz.da9344cd-a191-40aa-a0bd-726e7200facf.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,504 - INFO - task UUID: 24f12fad-130e-44fc-8b07-bc26c5a3d878...
+2024-12-09 01:07:04,505 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,505 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,505 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,506 - INFO - supporting data file UUID: 07c9da30-e172-4183-a8af-301628b75f1c.
+2024-12-09 01:07:04,506 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn0_vtz.07c9da30-e172-4183-a8af-301628b75f1c.gz.
+2024-12-09 01:07:04,506 - INFO - assuming fcidump.Mn0_vtz.07c9da30-e172-4183-a8af-301628b75f1c.gz is an FCIDUMP file.
+2024-12-09 01:07:04,520 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,520 - INFO - instance_data_object_uuid 07c9da30-e172-4183-a8af-301628b75f1c is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,520 - INFO - supporting data file UUID: 2efdaa8a-b0d9-4b60-b92c-7fb4d0864132.
+2024-12-09 01:07:04,521 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Mn0_vtz.2efdaa8a-b0d9-4b60-b92c-7fb4d0864132.chk.
+2024-12-09 01:07:04,521 - INFO - assuming Mn0_vtz.2efdaa8a-b0d9-4b60-b92c-7fb4d0864132.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,521 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
+2024-12-09 01:07:04,521 - INFO - problem_instance UUID: 3aaf0bb4-b412-4746-922a-c380b4024d00
+2024-12-09 01:07:04,521 - INFO - problem_instance short name: planted_solution_0007
+2024-12-09 01:07:04,521 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:04,521 - INFO - task UUID: d3c058ec-9b13-4a9a-aba0-d3f19091c47b...
+2024-12-09 01:07:04,522 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,522 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,522 - INFO - number of supporting files: 1
+2024-12-09 01:07:04,522 - INFO - supporting data file UUID: c594d63e-29c7-462a-b385-f70c6d7d8350.
+2024-12-09 01:07:04,522 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz.
+2024-12-09 01:07:04,523 - INFO - assuming fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz is an FCIDUMP file.
+2024-12-09 01:07:04,537 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,538 - INFO - instance_data_object_uuid c594d63e-29c7-462a-b385-f70c6d7d8350 is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,538 - INFO - parsing ../problem_instances/problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json
+2024-12-09 01:07:04,538 - INFO - problem_instance UUID: d5c7ab73-dfc1-499e-9027-601476004107
+2024-12-09 01:07:04,538 - INFO - problem_instance short name: Cu_1
+2024-12-09 01:07:04,538 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:04,538 - INFO - task UUID: 5f5fee92-5821-4d38-a54a-d204660f205f...
+2024-12-09 01:07:04,539 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,539 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,540 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,540 - INFO - supporting data file UUID: 6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.
+2024-12-09 01:07:04,540 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu1_vdz.6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.gz.
+2024-12-09 01:07:04,540 - INFO - assuming fcidump.Cu1_vdz.6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.gz is an FCIDUMP file.
+2024-12-09 01:07:04,554 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,555 - INFO - instance_data_object_uuid 6facf2d4-6cb3-49b6-8b66-3bd21c1461ec is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,555 - INFO - supporting data file UUID: 36737c9f-2f69-4963-91a1-daf7a2a3fcfd.
+2024-12-09 01:07:04,555 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cu1_vdz.36737c9f-2f69-4963-91a1-daf7a2a3fcfd.chk.
+2024-12-09 01:07:04,555 - INFO - assuming Cu1_vdz.36737c9f-2f69-4963-91a1-daf7a2a3fcfd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,555 - INFO - task UUID: 1c7f5399-8982-4daf-81a5-7cef4e4588cc...
+2024-12-09 01:07:04,556 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,557 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,557 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,557 - INFO - supporting data file UUID: 68952c71-d281-40fa-bcd2-cb0352f70a89.
+2024-12-09 01:07:04,557 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu1_vtz.68952c71-d281-40fa-bcd2-cb0352f70a89.gz.
+2024-12-09 01:07:04,557 - INFO - assuming fcidump.Cu1_vtz.68952c71-d281-40fa-bcd2-cb0352f70a89.gz is an FCIDUMP file.
+2024-12-09 01:07:04,572 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,572 - INFO - instance_data_object_uuid 68952c71-d281-40fa-bcd2-cb0352f70a89 is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,574 - INFO - supporting data file UUID: d9bbc858-2cef-43ee-896f-c9059d2b13b5.
+2024-12-09 01:07:04,574 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cu1_vtz.d9bbc858-2cef-43ee-896f-c9059d2b13b5.chk.
+2024-12-09 01:07:04,574 - INFO - assuming Cu1_vtz.d9bbc858-2cef-43ee-896f-c9059d2b13b5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,574 - INFO - parsing ../problem_instances/problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json
+2024-12-09 01:07:04,574 - INFO - problem_instance UUID: 67f72316-2262-44fb-8c0a-e159e1cd0cf0
+2024-12-09 01:07:04,574 - INFO - problem_instance short name: Sc_0
+2024-12-09 01:07:04,574 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:04,574 - INFO - task UUID: fb87d637-aaab-4e8f-8898-4ecca8bd0fe0...
+2024-12-09 01:07:04,576 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,576 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,576 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,576 - INFO - supporting data file UUID: 9da0b1fb-c6a5-4da5-b390-3920e3c26154.
+2024-12-09 01:07:04,576 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc0_vdz.9da0b1fb-c6a5-4da5-b390-3920e3c26154.gz.
+2024-12-09 01:07:04,576 - INFO - assuming fcidump.Sc0_vdz.9da0b1fb-c6a5-4da5-b390-3920e3c26154.gz is an FCIDUMP file.
+2024-12-09 01:07:04,591 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,591 - INFO - instance_data_object_uuid 9da0b1fb-c6a5-4da5-b390-3920e3c26154 is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,591 - INFO - supporting data file UUID: 11066a5f-4cab-41ed-9bcf-bc34a77d52c6.
+2024-12-09 01:07:04,591 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Sc0_vdz.11066a5f-4cab-41ed-9bcf-bc34a77d52c6.chk.
+2024-12-09 01:07:04,592 - INFO - assuming Sc0_vdz.11066a5f-4cab-41ed-9bcf-bc34a77d52c6.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,592 - INFO - task UUID: 96c6a0d7-8a1e-4189-a934-833b80ade346...
+2024-12-09 01:07:04,593 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,593 - INFO - number of orbitals:  135
+2024-12-09 01:07:04,593 - INFO - too many orbitals!  we are only considering max_num_orbitals 105.
+2024-12-09 01:07:04,593 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:04,593 - INFO - moving on ...
+2024-12-09 01:07:04,593 - INFO - task UUID: dc1da839-0ccc-434c-bf9c-a3874ffc3b1c...
+2024-12-09 01:07:04,594 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,595 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,595 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,595 - INFO - supporting data file UUID: 83008296-5ec9-4af7-a03b-372025fad080.
+2024-12-09 01:07:04,595 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc0_vtz.83008296-5ec9-4af7-a03b-372025fad080.gz.
+2024-12-09 01:07:04,595 - INFO - assuming fcidump.Sc0_vtz.83008296-5ec9-4af7-a03b-372025fad080.gz is an FCIDUMP file.
+2024-12-09 01:07:04,610 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,610 - INFO - instance_data_object_uuid 83008296-5ec9-4af7-a03b-372025fad080 is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,610 - INFO - supporting data file UUID: 0a3909ae-25ab-4fd7-8625-12a477404329.
+2024-12-09 01:07:04,610 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Sc0_vtz.0a3909ae-25ab-4fd7-8625-12a477404329.chk.
+2024-12-09 01:07:04,611 - INFO - assuming Sc0_vtz.0a3909ae-25ab-4fd7-8625-12a477404329.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,611 - INFO - parsing ../problem_instances/problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json
+2024-12-09 01:07:04,611 - INFO - problem_instance UUID: bcc86483-2a7e-4271-b6fc-238ef5e682f6
+2024-12-09 01:07:04,611 - INFO - problem_instance short name: VO_0
+2024-12-09 01:07:04,611 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:04,611 - INFO - task UUID: 63c089b2-1940-4301-89d6-93ecc98c07f1...
+2024-12-09 01:07:04,612 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,612 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,612 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,612 - INFO - supporting data file UUID: c6137fbe-c5ef-4572-9e3a-3261e9acaca0.
+2024-12-09 01:07:04,612 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.VO_vdz.c6137fbe-c5ef-4572-9e3a-3261e9acaca0.gz.
+2024-12-09 01:07:04,613 - INFO - assuming fcidump.VO_vdz.c6137fbe-c5ef-4572-9e3a-3261e9acaca0.gz is an FCIDUMP file.
+2024-12-09 01:07:04,628 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,628 - INFO - instance_data_object_uuid c6137fbe-c5ef-4572-9e3a-3261e9acaca0 is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,628 - INFO - supporting data file UUID: 033989fa-5cc5-4ca2-8e7a-a567b823a18f.
+2024-12-09 01:07:04,628 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/VO_vdz.033989fa-5cc5-4ca2-8e7a-a567b823a18f.chk.
+2024-12-09 01:07:04,628 - INFO - assuming VO_vdz.033989fa-5cc5-4ca2-8e7a-a567b823a18f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,628 - INFO - parsing ../problem_instances/problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json
+2024-12-09 01:07:04,629 - INFO - problem_instance UUID: 1c3155e0-3679-4eff-bed0-57a1082672c3
+2024-12-09 01:07:04,629 - INFO - problem_instance short name: c_o_0
+2024-12-09 01:07:04,629 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:04,629 - INFO - task UUID: 02588640-a5ae-48e6-b28b-f6759886ab70...
+2024-12-09 01:07:04,630 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,630 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,630 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,631 - INFO - supporting data file UUID: 5de3dbbd-1d79-45c9-ac75-4140ae123baa.
+2024-12-09 01:07:04,631 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz.
+2024-12-09 01:07:04,631 - INFO - assuming fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz is an FCIDUMP file.
+2024-12-09 01:07:04,646 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,647 - INFO - instance_data_object_uuid 5de3dbbd-1d79-45c9-ac75-4140ae123baa is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,647 - INFO - supporting data file UUID: b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.
+2024-12-09 01:07:04,647 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk.
+2024-12-09 01:07:04,647 - INFO - assuming c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,647 - INFO - task UUID: 7ea61c79-c0e5-453b-8fd0-b176cb8821a7...
+2024-12-09 01:07:04,648 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,648 - INFO - number of orbitals:  110
+2024-12-09 01:07:04,648 - INFO - too many orbitals!  we are only considering max_num_orbitals 105.
+2024-12-09 01:07:04,648 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:04,648 - INFO - moving on ...
+2024-12-09 01:07:04,648 - INFO - task UUID: a92f6594-5ccc-4385-9cb5-8c21b4407dcf...
+2024-12-09 01:07:04,649 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,650 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,650 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,650 - INFO - supporting data file UUID: 2b749f51-9ea9-41c4-9f67-e9c8334478c4.
+2024-12-09 01:07:04,650 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVTZ.2b749f51-9ea9-41c4-9f67-e9c8334478c4.gz.
+2024-12-09 01:07:04,650 - INFO - assuming fcidump.c_o_cc-pVTZ.2b749f51-9ea9-41c4-9f67-e9c8334478c4.gz is an FCIDUMP file.
+2024-12-09 01:07:04,664 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,665 - INFO - instance_data_object_uuid 2b749f51-9ea9-41c4-9f67-e9c8334478c4 is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,665 - INFO - supporting data file UUID: 362780fa-e430-4477-abe0-cef3e01f4bc8.
+2024-12-09 01:07:04,665 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVTZ.362780fa-e430-4477-abe0-cef3e01f4bc8.chk.
+2024-12-09 01:07:04,665 - INFO - assuming c_o_cc-pVTZ.362780fa-e430-4477-abe0-cef3e01f4bc8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,665 - INFO - parsing ../problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-09 01:07:04,665 - INFO - problem_instance UUID: 0e393c20-3915-42b9-a8aa-29bf53548269
+2024-12-09 01:07:04,665 - INFO - problem_instance short name: cl2_0
+2024-12-09 01:07:04,665 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:04,665 - INFO - task UUID: c01649e2-8c5c-4827-a037-1ede2159e558...
+2024-12-09 01:07:04,666 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,667 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,667 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,667 - INFO - supporting data file UUID: 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.
+2024-12-09 01:07:04,667 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz.
+2024-12-09 01:07:04,667 - INFO - assuming fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz is an FCIDUMP file.
+2024-12-09 01:07:04,682 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,682 - INFO - instance_data_object_uuid 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52 is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,682 - INFO - supporting data file UUID: 5277b7f4-854c-45a4-a98e-95db9b40c071.
+2024-12-09 01:07:04,682 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk.
+2024-12-09 01:07:04,682 - INFO - assuming cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,682 - INFO - task UUID: 214bb702-d7bc-4141-8cf3-f6979ba0f67a...
+2024-12-09 01:07:04,683 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,684 - INFO - number of orbitals:  118
+2024-12-09 01:07:04,684 - INFO - too many orbitals!  we are only considering max_num_orbitals 105.
+2024-12-09 01:07:04,684 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:04,684 - INFO - moving on ...
+2024-12-09 01:07:04,684 - INFO - task UUID: 35e4c771-0f4f-4413-b42f-132f1e606cb0...
+2024-12-09 01:07:04,685 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,685 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,685 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,685 - INFO - supporting data file UUID: 781d0704-7a95-4183-9c50-cbdbd976884a.
+2024-12-09 01:07:04,685 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVTZ.781d0704-7a95-4183-9c50-cbdbd976884a.gz.
+2024-12-09 01:07:04,685 - INFO - assuming fcidump.cl2_cc-pVTZ.781d0704-7a95-4183-9c50-cbdbd976884a.gz is an FCIDUMP file.
+2024-12-09 01:07:04,699 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,700 - INFO - instance_data_object_uuid 781d0704-7a95-4183-9c50-cbdbd976884a is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,700 - INFO - supporting data file UUID: 27d1c1c2-cd2f-4637-bb4c-b1535dff60a5.
+2024-12-09 01:07:04,700 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/cl2_cc-pVTZ.27d1c1c2-cd2f-4637-bb4c-b1535dff60a5.chk.
+2024-12-09 01:07:04,700 - INFO - assuming cl2_cc-pVTZ.27d1c1c2-cd2f-4637-bb4c-b1535dff60a5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,700 - INFO - parsing ../problem_instances/problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json
+2024-12-09 01:07:04,700 - INFO - problem_instance UUID: a14a1e28-71c5-4e23-bf6e-dd9662a6df58
+2024-12-09 01:07:04,700 - INFO - problem_instance short name: V_0
+2024-12-09 01:07:04,700 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:04,700 - INFO - task UUID: 0f0c8766-4bf5-4c1e-991a-9dafe9bc8f27...
+2024-12-09 01:07:04,701 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,702 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,702 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,702 - INFO - supporting data file UUID: 950e31e2-142f-480b-b0d1-174381bdb64a.
+2024-12-09 01:07:04,702 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V0_vdz.950e31e2-142f-480b-b0d1-174381bdb64a.gz.
+2024-12-09 01:07:04,702 - INFO - assuming fcidump.V0_vdz.950e31e2-142f-480b-b0d1-174381bdb64a.gz is an FCIDUMP file.
+2024-12-09 01:07:04,716 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,717 - INFO - instance_data_object_uuid 950e31e2-142f-480b-b0d1-174381bdb64a is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,717 - INFO - supporting data file UUID: 5b236de2-1bb4-442b-8519-0af6e44d857d.
+2024-12-09 01:07:04,717 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/V0_vdz.5b236de2-1bb4-442b-8519-0af6e44d857d.chk.
+2024-12-09 01:07:04,717 - INFO - assuming V0_vdz.5b236de2-1bb4-442b-8519-0af6e44d857d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,717 - INFO - task UUID: 338f4b6e-775c-413b-a508-9132659ebbc3...
+2024-12-09 01:07:04,718 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,718 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,718 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,718 - INFO - supporting data file UUID: d85e35e4-fe5c-4ea9-a5aa-d0273321a1dd.
+2024-12-09 01:07:04,718 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V0_vtz.d85e35e4-fe5c-4ea9-a5aa-d0273321a1dd.gz.
+2024-12-09 01:07:04,718 - INFO - assuming fcidump.V0_vtz.d85e35e4-fe5c-4ea9-a5aa-d0273321a1dd.gz is an FCIDUMP file.
+2024-12-09 01:07:04,733 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,733 - INFO - instance_data_object_uuid d85e35e4-fe5c-4ea9-a5aa-d0273321a1dd is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,733 - INFO - supporting data file UUID: 1c843e96-bab4-4f23-8a9e-df61638fb804.
+2024-12-09 01:07:04,733 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/V0_vtz.1c843e96-bab4-4f23-8a9e-df61638fb804.chk.
+2024-12-09 01:07:04,733 - INFO - assuming V0_vtz.1c843e96-bab4-4f23-8a9e-df61638fb804.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,733 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
+2024-12-09 01:07:04,733 - INFO - problem_instance UUID: e0adafc5-789e-43e6-8f9e-e718da28de3a
+2024-12-09 01:07:04,733 - INFO - problem_instance short name: planted_solution_0004
+2024-12-09 01:07:04,733 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:04,734 - INFO - task UUID: c9809448-2f3d-40d4-858d-6288a4703af4...
+2024-12-09 01:07:04,735 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,735 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,735 - INFO - number of supporting files: 1
+2024-12-09 01:07:04,735 - INFO - supporting data file UUID: 52ddfe55-8758-448b-a6b1-3afdab85fdf4.
+2024-12-09 01:07:04,735 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0004.52ddfe55-8758-448b-a6b1-3afdab85fdf4.gz.
+2024-12-09 01:07:04,735 - INFO - assuming fcidump.planted_solution_0004.52ddfe55-8758-448b-a6b1-3afdab85fdf4.gz is an FCIDUMP file.
+2024-12-09 01:07:04,750 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,750 - INFO - instance_data_object_uuid 52ddfe55-8758-448b-a6b1-3afdab85fdf4 is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,750 - INFO - parsing ../problem_instances/problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json
+2024-12-09 01:07:04,751 - INFO - problem_instance UUID: 586ce6a9-1876-459e-9b6c-be8bb1c4d1a5
+2024-12-09 01:07:04,751 - INFO - problem_instance short name: h_cl_0
+2024-12-09 01:07:04,751 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:04,751 - INFO - task UUID: fa3bc2a8-8067-4088-909a-2ddfa655ebfb...
+2024-12-09 01:07:04,752 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,752 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,752 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,752 - INFO - supporting data file UUID: 5373214f-f344-4bdb-8840-5acf3b4c07c2.
+2024-12-09 01:07:04,752 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz.
+2024-12-09 01:07:04,752 - INFO - assuming fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz is an FCIDUMP file.
+2024-12-09 01:07:04,767 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,768 - INFO - instance_data_object_uuid 5373214f-f344-4bdb-8840-5acf3b4c07c2 is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,768 - INFO - supporting data file UUID: 9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.
+2024-12-09 01:07:04,768 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk.
+2024-12-09 01:07:04,768 - INFO - assuming h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,768 - INFO - task UUID: 8f39fc4f-91dc-4f67-ab5c-00e8ffc866c4...
+2024-12-09 01:07:04,769 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,769 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,769 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,770 - INFO - supporting data file UUID: 1235d3d0-2c41-4036-909c-807ed3c89d96.
+2024-12-09 01:07:04,770 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVQZ.1235d3d0-2c41-4036-909c-807ed3c89d96.gz.
+2024-12-09 01:07:04,770 - INFO - assuming fcidump.h_cl_cc-pVQZ.1235d3d0-2c41-4036-909c-807ed3c89d96.gz is an FCIDUMP file.
+2024-12-09 01:07:04,785 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,785 - INFO - instance_data_object_uuid 1235d3d0-2c41-4036-909c-807ed3c89d96 is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,785 - INFO - supporting data file UUID: bb5112e8-2e25-44c8-b20c-55f6a6f5a9e5.
+2024-12-09 01:07:04,785 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVQZ.bb5112e8-2e25-44c8-b20c-55f6a6f5a9e5.chk.
+2024-12-09 01:07:04,785 - INFO - assuming h_cl_cc-pVQZ.bb5112e8-2e25-44c8-b20c-55f6a6f5a9e5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,786 - INFO - task UUID: f0637f33-3c53-4f01-8cf7-cfd9c6f39a51...
+2024-12-09 01:07:04,787 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,787 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,787 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,787 - INFO - supporting data file UUID: 9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.
+2024-12-09 01:07:04,787 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVTZ.9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.gz.
+2024-12-09 01:07:04,787 - INFO - assuming fcidump.h_cl_cc-pVTZ.9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.gz is an FCIDUMP file.
+2024-12-09 01:07:04,802 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,802 - INFO - instance_data_object_uuid 9ef07114-7e1a-4eba-a9ac-2c71c5fd518a is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,802 - INFO - supporting data file UUID: 438599fa-dfe3-43b1-b0d9-e3d94412d2bb.
+2024-12-09 01:07:04,802 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVTZ.438599fa-dfe3-43b1-b0d9-e3d94412d2bb.chk.
+2024-12-09 01:07:04,802 - INFO - assuming h_cl_cc-pVTZ.438599fa-dfe3-43b1-b0d9-e3d94412d2bb.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,802 - INFO - parsing ../problem_instances/problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json
+2024-12-09 01:07:04,802 - INFO - problem_instance UUID: 18e1973e-d6cf-48d6-9ca4-c1af21ff7c98
+2024-12-09 01:07:04,802 - INFO - problem_instance short name: V_1
+2024-12-09 01:07:04,802 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:04,803 - INFO - task UUID: 6d0f8edd-507f-43d5-9960-9ad49532ee42...
+2024-12-09 01:07:04,804 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,804 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,804 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,804 - INFO - supporting data file UUID: cf7aa422-2b82-4d7c-a031-8923e1fc8a41.
+2024-12-09 01:07:04,804 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V1_vdz.cf7aa422-2b82-4d7c-a031-8923e1fc8a41.gz.
+2024-12-09 01:07:04,804 - INFO - assuming fcidump.V1_vdz.cf7aa422-2b82-4d7c-a031-8923e1fc8a41.gz is an FCIDUMP file.
+2024-12-09 01:07:04,819 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,819 - INFO - instance_data_object_uuid cf7aa422-2b82-4d7c-a031-8923e1fc8a41 is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,819 - INFO - supporting data file UUID: 722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.
+2024-12-09 01:07:04,819 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/V1_vdz.722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.chk.
+2024-12-09 01:07:04,819 - INFO - assuming V1_vdz.722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,819 - INFO - task UUID: 106deaf8-422f-4e06-bf25-6191abd6eecf...
+2024-12-09 01:07:04,821 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,821 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,821 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,821 - INFO - supporting data file UUID: 1ddf0c08-d7f1-48b7-8c85-c7e50997c771.
+2024-12-09 01:07:04,821 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V1_vtz.1ddf0c08-d7f1-48b7-8c85-c7e50997c771.gz.
+2024-12-09 01:07:04,821 - INFO - assuming fcidump.V1_vtz.1ddf0c08-d7f1-48b7-8c85-c7e50997c771.gz is an FCIDUMP file.
+2024-12-09 01:07:04,836 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,836 - INFO - instance_data_object_uuid 1ddf0c08-d7f1-48b7-8c85-c7e50997c771 is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,836 - INFO - supporting data file UUID: 0eb8a149-4609-4453-8dab-44e04a701ba1.
+2024-12-09 01:07:04,836 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/V1_vtz.0eb8a149-4609-4453-8dab-44e04a701ba1.chk.
+2024-12-09 01:07:04,836 - INFO - assuming V1_vtz.0eb8a149-4609-4453-8dab-44e04a701ba1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,836 - INFO - parsing ../problem_instances/problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json
+2024-12-09 01:07:04,836 - INFO - problem_instance UUID: 2140edd4-8eb3-4270-b753-278334998e3d
+2024-12-09 01:07:04,836 - INFO - problem_instance short name: CrO_0
+2024-12-09 01:07:04,837 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:04,837 - INFO - task UUID: e0101b06-dfd6-4caa-8580-a9815b225204...
+2024-12-09 01:07:04,838 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,838 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,838 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,838 - INFO - supporting data file UUID: b9a18106-c719-4d0c-af12-30ded772eb55.
+2024-12-09 01:07:04,838 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.CrO_vdz.b9a18106-c719-4d0c-af12-30ded772eb55.gz.
+2024-12-09 01:07:04,838 - INFO - assuming fcidump.CrO_vdz.b9a18106-c719-4d0c-af12-30ded772eb55.gz is an FCIDUMP file.
+2024-12-09 01:07:04,853 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,853 - INFO - instance_data_object_uuid b9a18106-c719-4d0c-af12-30ded772eb55 is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,853 - INFO - supporting data file UUID: 59764ee7-250e-4e06-89c7-e9cdc5850196.
+2024-12-09 01:07:04,853 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/CrO_vdz.59764ee7-250e-4e06-89c7-e9cdc5850196.chk.
+2024-12-09 01:07:04,853 - INFO - assuming CrO_vdz.59764ee7-250e-4e06-89c7-e9cdc5850196.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,853 - INFO - parsing ../problem_instances/problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json
+2024-12-09 01:07:04,854 - INFO - problem_instance UUID: 8846a90e-96cb-4bc3-ad06-5388212f728e
+2024-12-09 01:07:04,854 - INFO - problem_instance short name: h_c_n_0
+2024-12-09 01:07:04,854 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:04,854 - INFO - task UUID: 94db0c2c-89f6-4c3d-b886-a3a6a2bdad1d...
+2024-12-09 01:07:04,855 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,855 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,855 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,855 - INFO - supporting data file UUID: 8ab023ed-7cdf-49e6-87d9-369a13f2ac82.
+2024-12-09 01:07:04,855 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz.
+2024-12-09 01:07:04,855 - INFO - assuming fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz is an FCIDUMP file.
+2024-12-09 01:07:04,870 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,871 - INFO - instance_data_object_uuid 8ab023ed-7cdf-49e6-87d9-369a13f2ac82 is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,871 - INFO - supporting data file UUID: 46053168-a236-4e18-a305-965bdce3e019.
+2024-12-09 01:07:04,871 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk.
+2024-12-09 01:07:04,871 - INFO - assuming h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,871 - INFO - task UUID: c5ef4702-fc8d-4168-b594-8d5872fdb523...
+2024-12-09 01:07:04,872 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,873 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,873 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,873 - INFO - supporting data file UUID: 6fdfd37c-a5dc-4481-b08e-87dcfec8a4de.
+2024-12-09 01:07:04,873 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_c_n_cc-pVTZ.6fdfd37c-a5dc-4481-b08e-87dcfec8a4de.gz.
+2024-12-09 01:07:04,873 - INFO - assuming fcidump.h_c_n_cc-pVTZ.6fdfd37c-a5dc-4481-b08e-87dcfec8a4de.gz is an FCIDUMP file.
+2024-12-09 01:07:04,889 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,889 - INFO - instance_data_object_uuid 6fdfd37c-a5dc-4481-b08e-87dcfec8a4de is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,889 - INFO - supporting data file UUID: 6e127086-f92c-4ff5-ab61-7999670be0e7.
+2024-12-09 01:07:04,889 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_c_n_cc-pVTZ.6e127086-f92c-4ff5-ab61-7999670be0e7.chk.
+2024-12-09 01:07:04,889 - INFO - assuming h_c_n_cc-pVTZ.6e127086-f92c-4ff5-ab61-7999670be0e7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,890 - INFO - parsing ../problem_instances/problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json
+2024-12-09 01:07:04,890 - INFO - problem_instance UUID: e48e7467-1fcd-478b-a599-f4ce881c57b9
+2024-12-09 01:07:04,890 - INFO - problem_instance short name: li_f_0
+2024-12-09 01:07:04,890 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:04,890 - INFO - task UUID: 80043b93-039c-4d5a-abcb-84b8f25f7abb...
+2024-12-09 01:07:04,891 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,891 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,891 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,891 - INFO - supporting data file UUID: 19cf5a4d-e90f-4ab1-a062-b20089724a63.
+2024-12-09 01:07:04,891 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz.
+2024-12-09 01:07:04,891 - INFO - assuming fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz is an FCIDUMP file.
+2024-12-09 01:07:04,906 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,907 - INFO - instance_data_object_uuid 19cf5a4d-e90f-4ab1-a062-b20089724a63 is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,907 - INFO - supporting data file UUID: e04452b6-2617-4dd7-a493-1d3e5e02639a.
+2024-12-09 01:07:04,907 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk.
+2024-12-09 01:07:04,907 - INFO - assuming li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,907 - INFO - task UUID: 0485949f-722c-49ee-a748-eec54801f021...
+2024-12-09 01:07:04,908 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,909 - INFO - number of orbitals:  110
+2024-12-09 01:07:04,909 - INFO - too many orbitals!  we are only considering max_num_orbitals 105.
+2024-12-09 01:07:04,909 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:04,909 - INFO - moving on ...
+2024-12-09 01:07:04,909 - INFO - task UUID: b80345ff-5df9-4fb3-86ab-0a25188b296d...
+2024-12-09 01:07:04,910 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,910 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,910 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,910 - INFO - supporting data file UUID: c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.
+2024-12-09 01:07:04,910 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVTZ.c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.gz.
+2024-12-09 01:07:04,910 - INFO - assuming fcidump.li_f_cc-pVTZ.c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.gz is an FCIDUMP file.
+2024-12-09 01:07:04,926 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,926 - INFO - instance_data_object_uuid c0df5db1-1bc0-40f5-9cff-6aa2867aba7c is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,926 - INFO - supporting data file UUID: b2aa1a42-9ae2-4fb8-b947-725b7cfe1124.
+2024-12-09 01:07:04,926 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVTZ.b2aa1a42-9ae2-4fb8-b947-725b7cfe1124.chk.
+2024-12-09 01:07:04,926 - INFO - assuming li_f_cc-pVTZ.b2aa1a42-9ae2-4fb8-b947-725b7cfe1124.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,926 - INFO - parsing ../problem_instances/problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json
+2024-12-09 01:07:04,927 - INFO - problem_instance UUID: 02a8c4e9-9d15-4742-b4cc-7f47f69da0e5
+2024-12-09 01:07:04,927 - INFO - problem_instance short name: Cr_1
+2024-12-09 01:07:04,927 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:04,927 - INFO - task UUID: b24b71b9-971a-4aca-9fc0-7198d16ca9ed...
+2024-12-09 01:07:04,928 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,928 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,928 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,928 - INFO - supporting data file UUID: 69a1826c-1bee-4855-8f5f-5df29035bfca.
+2024-12-09 01:07:04,928 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr1_vdz.69a1826c-1bee-4855-8f5f-5df29035bfca.gz.
+2024-12-09 01:07:04,929 - INFO - assuming fcidump.Cr1_vdz.69a1826c-1bee-4855-8f5f-5df29035bfca.gz is an FCIDUMP file.
+2024-12-09 01:07:04,944 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,945 - INFO - instance_data_object_uuid 69a1826c-1bee-4855-8f5f-5df29035bfca is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,945 - INFO - supporting data file UUID: 4ead3f70-392f-45e8-aa0d-f5e364d389d7.
+2024-12-09 01:07:04,945 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cr1_vdz.4ead3f70-392f-45e8-aa0d-f5e364d389d7.chk.
+2024-12-09 01:07:04,945 - INFO - assuming Cr1_vdz.4ead3f70-392f-45e8-aa0d-f5e364d389d7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,945 - INFO - task UUID: e604a906-55fa-4b3f-bf17-c24a30312b84...
+2024-12-09 01:07:04,946 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,946 - INFO - number of orbitals:  135
+2024-12-09 01:07:04,946 - INFO - too many orbitals!  we are only considering max_num_orbitals 105.
+2024-12-09 01:07:04,946 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:04,946 - INFO - moving on ...
+2024-12-09 01:07:04,946 - INFO - task UUID: f4b120e9-acd0-4c7c-89e2-cc082f52f5cf...
+2024-12-09 01:07:04,947 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,948 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,948 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,948 - INFO - supporting data file UUID: efaceb68-6fae-491a-bb90-1e3e3463f010.
+2024-12-09 01:07:04,948 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr1_vtz.efaceb68-6fae-491a-bb90-1e3e3463f010.gz.
+2024-12-09 01:07:04,948 - INFO - assuming fcidump.Cr1_vtz.efaceb68-6fae-491a-bb90-1e3e3463f010.gz is an FCIDUMP file.
+2024-12-09 01:07:04,962 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,963 - INFO - instance_data_object_uuid efaceb68-6fae-491a-bb90-1e3e3463f010 is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,963 - INFO - supporting data file UUID: 94cd9acd-268f-45c1-a101-1f2aa1ba8c7d.
+2024-12-09 01:07:04,963 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cr1_vtz.94cd9acd-268f-45c1-a101-1f2aa1ba8c7d.chk.
+2024-12-09 01:07:04,963 - INFO - assuming Cr1_vtz.94cd9acd-268f-45c1-a101-1f2aa1ba8c7d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,963 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0005.7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13.json
+2024-12-09 01:07:04,963 - INFO - problem_instance UUID: 7e0fb928-b0a9-4b44-89f1-7e0ee3b2bb13
+2024-12-09 01:07:04,963 - INFO - problem_instance short name: planted_solution_0005
+2024-12-09 01:07:04,963 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:04,963 - INFO - task UUID: a41a284c-7baa-438e-9323-532091c7a78f...
+2024-12-09 01:07:04,965 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,965 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,965 - INFO - number of supporting files: 1
+2024-12-09 01:07:04,965 - INFO - supporting data file UUID: 0ddeaaab-a6ef-436b-8189-290afa6408ea.
+2024-12-09 01:07:04,965 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz.
+2024-12-09 01:07:04,965 - INFO - assuming fcidump.planted_solution_0005.0ddeaaab-a6ef-436b-8189-290afa6408ea.gz is an FCIDUMP file.
+2024-12-09 01:07:04,980 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,980 - INFO - instance_data_object_uuid 0ddeaaab-a6ef-436b-8189-290afa6408ea is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,980 - INFO - parsing ../problem_instances/problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json
+2024-12-09 01:07:04,980 - INFO - problem_instance UUID: 1448d27d-bfa9-470f-a6c8-864a295b66f4
+2024-12-09 01:07:04,980 - INFO - problem_instance short name: Cu_0
+2024-12-09 01:07:04,980 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:04,981 - INFO - task UUID: 7f0518e8-e2c8-4912-8268-4de4cd504084...
+2024-12-09 01:07:04,982 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,982 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,982 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,982 - INFO - supporting data file UUID: 48434e2f-f09e-474e-b98c-af180386a258.
+2024-12-09 01:07:04,982 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu0_vdz.48434e2f-f09e-474e-b98c-af180386a258.gz.
+2024-12-09 01:07:04,982 - INFO - assuming fcidump.Cu0_vdz.48434e2f-f09e-474e-b98c-af180386a258.gz is an FCIDUMP file.
+2024-12-09 01:07:04,997 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:04,997 - INFO - instance_data_object_uuid 48434e2f-f09e-474e-b98c-af180386a258 is already in the feature database.  Skipping it!
+2024-12-09 01:07:04,997 - INFO - supporting data file UUID: 08885387-3319-4489-9487-56a333abf06b.
+2024-12-09 01:07:04,997 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cu0_vdz.08885387-3319-4489-9487-56a333abf06b.chk.
+2024-12-09 01:07:04,997 - INFO - assuming Cu0_vdz.08885387-3319-4489-9487-56a333abf06b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:04,997 - INFO - task UUID: 0f5171c4-cf55-4a82-99a2-c72edebce9c9...
+2024-12-09 01:07:04,999 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:04,999 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:04,999 - INFO - number of supporting files: 2
+2024-12-09 01:07:04,999 - INFO - supporting data file UUID: e304b6b5-b820-470d-a8b5-92d6354abd16.
+2024-12-09 01:07:04,999 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu0_vtz.e304b6b5-b820-470d-a8b5-92d6354abd16.gz.
+2024-12-09 01:07:04,999 - INFO - assuming fcidump.Cu0_vtz.e304b6b5-b820-470d-a8b5-92d6354abd16.gz is an FCIDUMP file.
+2024-12-09 01:07:05,014 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,014 - INFO - instance_data_object_uuid e304b6b5-b820-470d-a8b5-92d6354abd16 is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,014 - INFO - supporting data file UUID: 34a02644-d0a3-4e3b-987c-c7962587f41a.
+2024-12-09 01:07:05,014 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cu0_vtz.34a02644-d0a3-4e3b-987c-c7962587f41a.chk.
+2024-12-09 01:07:05,014 - INFO - assuming Cu0_vtz.34a02644-d0a3-4e3b-987c-c7962587f41a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:05,014 - INFO - parsing ../problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json
+2024-12-09 01:07:05,015 - INFO - problem_instance UUID: 3987b2dd-25bc-44e2-b516-dbc3f670a9c3
+2024-12-09 01:07:05,015 - INFO - problem_instance short name: c_o2_0
+2024-12-09 01:07:05,015 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:05,015 - INFO - task UUID: 615c9d78-2b84-4c7b-ab6b-ba05b188f50a...
+2024-12-09 01:07:05,016 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,016 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,016 - INFO - number of supporting files: 2
+2024-12-09 01:07:05,016 - INFO - supporting data file UUID: b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.
+2024-12-09 01:07:05,016 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz.
+2024-12-09 01:07:05,016 - INFO - assuming fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz is an FCIDUMP file.
+2024-12-09 01:07:05,031 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,031 - INFO - instance_data_object_uuid b45cfaee-dd16-4f80-963d-ab0f9cc4dab5 is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,031 - INFO - supporting data file UUID: 6220544f-c707-41a9-ad9a-40ff8ecd9806.
+2024-12-09 01:07:05,031 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o2_cc-pVDZ.6220544f-c707-41a9-ad9a-40ff8ecd9806.chk.
+2024-12-09 01:07:05,031 - INFO - assuming c_o2_cc-pVDZ.6220544f-c707-41a9-ad9a-40ff8ecd9806.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:05,031 - INFO - task UUID: a091c1a1-bde2-4a83-bf58-5010f7a8e1d4...
+2024-12-09 01:07:05,033 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,033 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,033 - INFO - number of supporting files: 2
+2024-12-09 01:07:05,033 - INFO - supporting data file UUID: 0ffd2489-0b50-49b6-9e6e-7607f14102a9.
+2024-12-09 01:07:05,033 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o2_cc-pVTZ.0ffd2489-0b50-49b6-9e6e-7607f14102a9.gz.
+2024-12-09 01:07:05,033 - INFO - assuming fcidump.c_o2_cc-pVTZ.0ffd2489-0b50-49b6-9e6e-7607f14102a9.gz is an FCIDUMP file.
+2024-12-09 01:07:05,047 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,048 - INFO - instance_data_object_uuid 0ffd2489-0b50-49b6-9e6e-7607f14102a9 is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,048 - INFO - supporting data file UUID: b7c6b59b-435b-47e0-8f7b-d2e3b5573437.
+2024-12-09 01:07:05,048 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_o2_cc-pVTZ.b7c6b59b-435b-47e0-8f7b-d2e3b5573437.chk.
+2024-12-09 01:07:05,048 - INFO - assuming c_o2_cc-pVTZ.b7c6b59b-435b-47e0-8f7b-d2e3b5573437.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:05,048 - INFO - parsing ../problem_instances/problem_instance.cr_dimer.8ed1a800-a4c6-4bff-a6de-cb220554c42f.json
+2024-12-09 01:07:05,048 - INFO - problem_instance UUID: 8ed1a800-a4c6-4bff-a6de-cb220554c42f
+2024-12-09 01:07:05,048 - INFO - problem_instance short name: cr_dimer
+2024-12-09 01:07:05,048 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-09 01:07:05,048 - INFO - task UUID: 9030e9c9-0323-413c-a98e-aba16b180ba7...
+2024-12-09 01:07:05,048 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:05,049 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:05,049 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:05,050 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,050 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,051 - INFO - number of supporting files: 1
+2024-12-09 01:07:05,051 - INFO - supporting data file UUID: 3092dd74-660d-4c7a-9d43-16d1436e084b.
+2024-12-09 01:07:05,051 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz.
+2024-12-09 01:07:05,051 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_12.3092dd74-660d-4c7a-9d43-16d1436e084b.gz is an FCIDUMP file.
+2024-12-09 01:07:05,066 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,066 - INFO - instance_data_object_uuid 3092dd74-660d-4c7a-9d43-16d1436e084b is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,066 - INFO - task UUID: c7c653b0-4440-4a36-a66b-8b81a9a351c7...
+2024-12-09 01:07:05,066 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:05,067 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:05,067 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:05,068 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,068 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,069 - INFO - number of supporting files: 1
+2024-12-09 01:07:05,069 - INFO - supporting data file UUID: 96843098-e69d-4d1f-8a88-5b24826f7390.
+2024-12-09 01:07:05,069 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz.
+2024-12-09 01:07:05,069 - INFO - assuming FCIDUMP_d_1.68_b_sto-3g_ne_28.96843098-e69d-4d1f-8a88-5b24826f7390.gz is an FCIDUMP file.
+2024-12-09 01:07:05,083 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,084 - INFO - instance_data_object_uuid 96843098-e69d-4d1f-8a88-5b24826f7390 is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,084 - INFO - task UUID: 82f35801-6276-4090-a9aa-b821d94708d4...
+2024-12-09 01:07:05,084 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:05,084 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:05,084 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:05,085 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,086 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,086 - INFO - number of supporting files: 1
+2024-12-09 01:07:05,086 - INFO - supporting data file UUID: 673dfe91-d90e-4ecd-8560-d6d74de11070.
+2024-12-09 01:07:05,086 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_cc-pvdz-dk_ne_12.673dfe91-d90e-4ecd-8560-d6d74de11070.gz.
+2024-12-09 01:07:05,086 - INFO - assuming FCIDUMP_d_1.68_b_cc-pvdz-dk_ne_12.673dfe91-d90e-4ecd-8560-d6d74de11070.gz is an FCIDUMP file.
+2024-12-09 01:07:05,101 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,101 - INFO - instance_data_object_uuid 673dfe91-d90e-4ecd-8560-d6d74de11070 is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,101 - INFO - task UUID: 362386c9-f0c2-483e-a64d-52208ab9bbc1...
+2024-12-09 01:07:05,101 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:05,101 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:05,101 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:05,103 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,103 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,103 - INFO - number of supporting files: 1
+2024-12-09 01:07:05,103 - INFO - supporting data file UUID: 4412b7d6-86db-4616-9dd2-2c32ee02560f.
+2024-12-09 01:07:05,103 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_1.68_b_cc-pvdz-dk_ne_28.4412b7d6-86db-4616-9dd2-2c32ee02560f.gz.
+2024-12-09 01:07:05,104 - INFO - assuming FCIDUMP_d_1.68_b_cc-pvdz-dk_ne_28.4412b7d6-86db-4616-9dd2-2c32ee02560f.gz is an FCIDUMP file.
+2024-12-09 01:07:05,118 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,119 - INFO - instance_data_object_uuid 4412b7d6-86db-4616-9dd2-2c32ee02560f is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,119 - INFO - task UUID: 61ad4cfe-b057-4dd8-bd06-ed56347745c1...
+2024-12-09 01:07:05,119 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:05,119 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:05,119 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:05,120 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,121 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,121 - INFO - number of supporting files: 1
+2024-12-09 01:07:05,121 - INFO - supporting data file UUID: cdf017c4-7c30-4274-9567-f5e55a6ba857.
+2024-12-09 01:07:05,121 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz.
+2024-12-09 01:07:05,121 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_12.cdf017c4-7c30-4274-9567-f5e55a6ba857.gz is an FCIDUMP file.
+2024-12-09 01:07:05,136 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,136 - INFO - instance_data_object_uuid cdf017c4-7c30-4274-9567-f5e55a6ba857 is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,136 - INFO - task UUID: fc25a232-d249-4e1c-a9ec-360cab33f779...
+2024-12-09 01:07:05,136 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:05,136 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:05,136 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:05,138 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,138 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,138 - INFO - number of supporting files: 1
+2024-12-09 01:07:05,138 - INFO - supporting data file UUID: d9341cde-90e8-4d1e-beb2-4e40246d31ce.
+2024-12-09 01:07:05,138 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz.
+2024-12-09 01:07:05,138 - INFO - assuming FCIDUMP_d_2.0_b_sto-3g_ne_28.d9341cde-90e8-4d1e-beb2-4e40246d31ce.gz is an FCIDUMP file.
+2024-12-09 01:07:05,154 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,154 - INFO - instance_data_object_uuid d9341cde-90e8-4d1e-beb2-4e40246d31ce is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,154 - INFO - task UUID: b99ec02f-b46a-43fe-8a87-1b3286e072d8...
+2024-12-09 01:07:05,154 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:05,154 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:05,154 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:05,156 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,157 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,157 - INFO - number of supporting files: 1
+2024-12-09 01:07:05,157 - INFO - supporting data file UUID: 5439a548-153b-4990-be12-f0e33c30fe63.
+2024-12-09 01:07:05,157 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_cc-pvdz-dk_ne_12.5439a548-153b-4990-be12-f0e33c30fe63.gz.
+2024-12-09 01:07:05,157 - INFO - assuming FCIDUMP_d_2.0_b_cc-pvdz-dk_ne_12.5439a548-153b-4990-be12-f0e33c30fe63.gz is an FCIDUMP file.
+2024-12-09 01:07:05,172 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,172 - INFO - instance_data_object_uuid 5439a548-153b-4990-be12-f0e33c30fe63 is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,172 - INFO - task UUID: 8874bf11-f594-41df-b8a0-d2a7441904a1...
+2024-12-09 01:07:05,172 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:05,173 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:05,173 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:05,174 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,175 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,175 - INFO - number of supporting files: 1
+2024-12-09 01:07:05,175 - INFO - supporting data file UUID: e2995852-9911-4021-a82f-5b14ddb2d5c8.
+2024-12-09 01:07:05,175 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_2.0_b_cc-pvdz-dk_ne_28.e2995852-9911-4021-a82f-5b14ddb2d5c8.gz.
+2024-12-09 01:07:05,175 - INFO - assuming FCIDUMP_d_2.0_b_cc-pvdz-dk_ne_28.e2995852-9911-4021-a82f-5b14ddb2d5c8.gz is an FCIDUMP file.
+2024-12-09 01:07:05,191 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,191 - INFO - instance_data_object_uuid e2995852-9911-4021-a82f-5b14ddb2d5c8 is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,191 - INFO - task UUID: 202e6184-1e7d-4c02-a82a-f588b6abf809...
+2024-12-09 01:07:05,191 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:05,191 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:05,191 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:05,192 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,193 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,193 - INFO - number of supporting files: 1
+2024-12-09 01:07:05,193 - INFO - supporting data file UUID: 67acc90d-1a9e-49a7-98a1-8ca643dca272.
+2024-12-09 01:07:05,193 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz.
+2024-12-09 01:07:05,193 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_12.67acc90d-1a9e-49a7-98a1-8ca643dca272.gz is an FCIDUMP file.
+2024-12-09 01:07:05,208 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,208 - INFO - instance_data_object_uuid 67acc90d-1a9e-49a7-98a1-8ca643dca272 is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,208 - INFO - task UUID: 7c8f0a36-cda5-4b33-bb46-4e58a15b37a1...
+2024-12-09 01:07:05,209 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:05,209 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:05,209 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:05,210 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,211 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,211 - INFO - number of supporting files: 1
+2024-12-09 01:07:05,211 - INFO - supporting data file UUID: 01d526fb-276e-4369-85d4-66a553a1d02e.
+2024-12-09 01:07:05,211 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz.
+2024-12-09 01:07:05,211 - INFO - assuming FCIDUMP_d_3.0_b_sto-3g_ne_28.01d526fb-276e-4369-85d4-66a553a1d02e.gz is an FCIDUMP file.
+2024-12-09 01:07:05,226 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,227 - INFO - instance_data_object_uuid 01d526fb-276e-4369-85d4-66a553a1d02e is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,227 - INFO - task UUID: cbab5937-5e2f-4f3f-819e-ede8b66d7238...
+2024-12-09 01:07:05,227 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:05,227 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:05,227 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:05,229 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,230 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,230 - INFO - number of supporting files: 1
+2024-12-09 01:07:05,230 - INFO - supporting data file UUID: b0eb2de4-1286-4cfb-8724-e5e4bfc7a4f4.
+2024-12-09 01:07:05,230 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_cc-pvdz-dk_ne_12.b0eb2de4-1286-4cfb-8724-e5e4bfc7a4f4.gz.
+2024-12-09 01:07:05,230 - INFO - assuming FCIDUMP_d_3.0_b_cc-pvdz-dk_ne_12.b0eb2de4-1286-4cfb-8724-e5e4bfc7a4f4.gz is an FCIDUMP file.
+2024-12-09 01:07:05,247 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,247 - INFO - instance_data_object_uuid b0eb2de4-1286-4cfb-8724-e5e4bfc7a4f4 is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,247 - INFO - task UUID: c28e09e1-5983-42f7-9ecb-b271438ebcc8...
+2024-12-09 01:07:05,247 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:05,248 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:05,248 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:05,249 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,250 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,250 - INFO - number of supporting files: 1
+2024-12-09 01:07:05,250 - INFO - supporting data file UUID: 2101e6fa-9fb3-4697-98be-25a4e0de2079.
+2024-12-09 01:07:05,250 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_d_3.0_b_cc-pvdz-dk_ne_28.2101e6fa-9fb3-4697-98be-25a4e0de2079.gz.
+2024-12-09 01:07:05,250 - INFO - assuming FCIDUMP_d_3.0_b_cc-pvdz-dk_ne_28.2101e6fa-9fb3-4697-98be-25a4e0de2079.gz is an FCIDUMP file.
+2024-12-09 01:07:05,264 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,265 - INFO - instance_data_object_uuid 2101e6fa-9fb3-4697-98be-25a4e0de2079 is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,265 - INFO - parsing ../problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json
+2024-12-09 01:07:05,265 - INFO - problem_instance UUID: a0a07bfe-aac2-4d61-9425-009953899b3b
+2024-12-09 01:07:05,265 - INFO - problem_instance short name: si_h2_singlet_0
+2024-12-09 01:07:05,265 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:05,265 - INFO - task UUID: 240f7830-f4e1-4301-b0af-ab8936851796...
+2024-12-09 01:07:05,266 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,267 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,267 - INFO - number of supporting files: 2
+2024-12-09 01:07:05,267 - INFO - supporting data file UUID: 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.
+2024-12-09 01:07:05,267 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz.
+2024-12-09 01:07:05,267 - INFO - assuming fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz is an FCIDUMP file.
+2024-12-09 01:07:05,282 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,282 - INFO - instance_data_object_uuid 7fdb7bf4-2eed-4b4f-bf6f-767c7518367d is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,282 - INFO - supporting data file UUID: d08c3329-01e1-46ce-b57b-25dfe315271e.
+2024-12-09 01:07:05,282 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk.
+2024-12-09 01:07:05,282 - INFO - assuming si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:05,282 - INFO - task UUID: 50de76ad-110a-4c09-836a-64cc60c87f9a...
+2024-12-09 01:07:05,284 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,284 - INFO - number of orbitals:  119
+2024-12-09 01:07:05,284 - INFO - too many orbitals!  we are only considering max_num_orbitals 105.
+2024-12-09 01:07:05,284 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:05,284 - INFO - moving on ...
+2024-12-09 01:07:05,284 - INFO - task UUID: 5e1dcd34-1373-4f34-b9df-d738a8cf4db6...
+2024-12-09 01:07:05,285 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,285 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,285 - INFO - number of supporting files: 2
+2024-12-09 01:07:05,285 - INFO - supporting data file UUID: 0534fd24-c760-462e-b288-c3ea9fe721c8.
+2024-12-09 01:07:05,285 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVTZ.0534fd24-c760-462e-b288-c3ea9fe721c8.gz.
+2024-12-09 01:07:05,285 - INFO - assuming fcidump.si_h2_singlet_cc-pVTZ.0534fd24-c760-462e-b288-c3ea9fe721c8.gz is an FCIDUMP file.
+2024-12-09 01:07:05,300 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,300 - INFO - instance_data_object_uuid 0534fd24-c760-462e-b288-c3ea9fe721c8 is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,300 - INFO - supporting data file UUID: fd38acc2-879f-4343-9948-f08f6e83f44c.
+2024-12-09 01:07:05,300 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVTZ.fd38acc2-879f-4343-9948-f08f6e83f44c.chk.
+2024-12-09 01:07:05,300 - INFO - assuming si_h2_singlet_cc-pVTZ.fd38acc2-879f-4343-9948-f08f6e83f44c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:05,300 - INFO - parsing ../problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json
+2024-12-09 01:07:05,300 - INFO - problem_instance UUID: b1c5ac4e-9b94-4e89-9557-da2026933172
+2024-12-09 01:07:05,300 - INFO - problem_instance short name: c2_h6_0
+2024-12-09 01:07:05,300 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:05,300 - INFO - task UUID: 15a25e30-cba9-4f63-80a6-ef95a8c79d41...
+2024-12-09 01:07:05,302 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,302 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,302 - INFO - number of supporting files: 2
+2024-12-09 01:07:05,302 - INFO - supporting data file UUID: da21513f-c490-45e2-8ce9-1c7a511ca925.
+2024-12-09 01:07:05,302 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h6_cc-pVDZ.da21513f-c490-45e2-8ce9-1c7a511ca925.gz.
+2024-12-09 01:07:05,302 - INFO - assuming fcidump.c2_h6_cc-pVDZ.da21513f-c490-45e2-8ce9-1c7a511ca925.gz is an FCIDUMP file.
+2024-12-09 01:07:05,316 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,317 - INFO - instance_data_object_uuid da21513f-c490-45e2-8ce9-1c7a511ca925 is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,317 - INFO - supporting data file UUID: 3f2b2cd3-e675-403f-bea0-92e5f2a909aa.
+2024-12-09 01:07:05,317 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h6_cc-pVDZ.3f2b2cd3-e675-403f-bea0-92e5f2a909aa.chk.
+2024-12-09 01:07:05,317 - INFO - assuming c2_h6_cc-pVDZ.3f2b2cd3-e675-403f-bea0-92e5f2a909aa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:05,317 - INFO - parsing ../problem_instances/problem_instance.mo_n2_pincer.8a3787cc-d3d0-42a8-d9a9-7de2aed45208.json
+2024-12-09 01:07:05,317 - INFO - problem_instance UUID: 8a3787cc-d3d0-42a8-d9a9-7de2aed45208
+2024-12-09 01:07:05,317 - INFO - problem_instance short name: mo_n2_pincer
+2024-12-09 01:07:05,317 - INFO - contains 16 associated tasks (Hamiltonians).
+2024-12-09 01:07:05,317 - INFO - task UUID: aaae8d93-cb88-41ee-8f11-c70cc9b0d7fb...
+2024-12-09 01:07:05,318 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:05,318 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:05,318 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:05,319 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,319 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,320 - INFO - number of supporting files: 1
+2024-12-09 01:07:05,320 - INFO - supporting data file UUID: 4476d0ff-9618-4774-9619-e3f223249cea.
+2024-12-09 01:07:05,320 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.16_ts_1over4a_noncan_0.2_new.4476d0ff-9618-4774-9619-e3f223249cea.gz.
+2024-12-09 01:07:05,320 - INFO - assuming fcidump.16_ts_1over4a_noncan_0.2_new.4476d0ff-9618-4774-9619-e3f223249cea.gz is an FCIDUMP file.
+2024-12-09 01:07:05,334 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,334 - INFO - instance_data_object_uuid 4476d0ff-9618-4774-9619-e3f223249cea is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,334 - INFO - task UUID: 5547bb48-fac6-4426-91ad-c4853ce421aa...
+2024-12-09 01:07:05,334 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:05,334 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:05,334 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:05,336 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,336 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,336 - INFO - number of supporting files: 1
+2024-12-09 01:07:05,336 - INFO - supporting data file UUID: d74d0c01-8507-445b-bec1-f02bafbbfaab.
+2024-12-09 01:07:05,336 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.17_ts_1over4a_noncan_0.2_new.d74d0c01-8507-445b-bec1-f02bafbbfaab.gz.
+2024-12-09 01:07:05,336 - INFO - assuming fcidump.17_ts_1over4a_noncan_0.2_new.d74d0c01-8507-445b-bec1-f02bafbbfaab.gz is an FCIDUMP file.
+2024-12-09 01:07:05,352 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,352 - INFO - instance_data_object_uuid d74d0c01-8507-445b-bec1-f02bafbbfaab is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,353 - INFO - task UUID: db75bf65-181b-40c2-b978-26453437c2b0...
+2024-12-09 01:07:05,353 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:05,353 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:05,353 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:05,354 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,355 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,355 - INFO - number of supporting files: 1
+2024-12-09 01:07:05,355 - INFO - supporting data file UUID: f6516937-6182-4dae-a39c-f94c0d72bf70.
+2024-12-09 01:07:05,355 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.18_I_noncan_0.2_new.f6516937-6182-4dae-a39c-f94c0d72bf70.gz.
+2024-12-09 01:07:05,355 - INFO - assuming fcidump.18_I_noncan_0.2_new.f6516937-6182-4dae-a39c-f94c0d72bf70.gz is an FCIDUMP file.
+2024-12-09 01:07:05,370 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,370 - INFO - instance_data_object_uuid f6516937-6182-4dae-a39c-f94c0d72bf70 is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,371 - INFO - task UUID: ab482d50-9a85-48d9-aa17-83dcbb38614b...
+2024-12-09 01:07:05,371 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:05,371 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:05,371 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:05,372 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,373 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,373 - INFO - number of supporting files: 1
+2024-12-09 01:07:05,373 - INFO - supporting data file UUID: 53abfc75-37a3-440c-a023-6e4cbffecd6a.
+2024-12-09 01:07:05,373 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.19_I_noncan_0.2_new.53abfc75-37a3-440c-a023-6e4cbffecd6a.gz.
+2024-12-09 01:07:05,374 - INFO - assuming fcidump.19_I_noncan_0.2_new.53abfc75-37a3-440c-a023-6e4cbffecd6a.gz is an FCIDUMP file.
+2024-12-09 01:07:05,389 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,389 - INFO - instance_data_object_uuid 53abfc75-37a3-440c-a023-6e4cbffecd6a is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,389 - INFO - task UUID: b628f4be-582f-4f23-96eb-c8b9e0005e4a...
+2024-12-09 01:07:05,389 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:05,390 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:05,390 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:05,391 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,392 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,392 - INFO - number of supporting files: 1
+2024-12-09 01:07:05,392 - INFO - supporting data file UUID: 3527a125-6e74-4df9-a9ac-ebba7d8b84ff.
+2024-12-09 01:07:05,392 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz.
+2024-12-09 01:07:05,393 - INFO - assuming fcidump.20_rc_noncan_0.2_new.3527a125-6e74-4df9-a9ac-ebba7d8b84ff.gz is an FCIDUMP file.
+2024-12-09 01:07:05,409 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,409 - INFO - instance_data_object_uuid 3527a125-6e74-4df9-a9ac-ebba7d8b84ff is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,409 - INFO - task UUID: c436c481-00d1-49ec-8d0e-0a5e83a8df19...
+2024-12-09 01:07:05,409 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:05,410 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:05,410 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:05,411 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,411 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,411 - INFO - number of supporting files: 1
+2024-12-09 01:07:05,412 - INFO - supporting data file UUID: 7fc6d81a-8e1c-436f-ade2-93aed1dfee42.
+2024-12-09 01:07:05,412 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz.
+2024-12-09 01:07:05,412 - INFO - assuming fcidump.21_rc_noncan_0.2_new.7fc6d81a-8e1c-436f-ade2-93aed1dfee42.gz is an FCIDUMP file.
+2024-12-09 01:07:05,427 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,427 - INFO - instance_data_object_uuid 7fc6d81a-8e1c-436f-ade2-93aed1dfee42 is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,427 - INFO - task UUID: 349e9cbe-d675-411f-b6b8-be846c27902c...
+2024-12-09 01:07:05,427 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:05,427 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:05,427 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:05,429 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,429 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,429 - INFO - number of supporting files: 1
+2024-12-09 01:07:05,429 - INFO - supporting data file UUID: 2e1dab84-5b1a-4521-8d36-78117ab88bbd.
+2024-12-09 01:07:05,429 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.22_pc-_noncan_0.2_new.2e1dab84-5b1a-4521-8d36-78117ab88bbd.gz.
+2024-12-09 01:07:05,430 - INFO - assuming fcidump.22_pc-_noncan_0.2_new.2e1dab84-5b1a-4521-8d36-78117ab88bbd.gz is an FCIDUMP file.
+2024-12-09 01:07:05,444 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,445 - INFO - instance_data_object_uuid 2e1dab84-5b1a-4521-8d36-78117ab88bbd is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,445 - INFO - task UUID: 3eccbccf-e84a-44b9-b775-cef772cd84f0...
+2024-12-09 01:07:05,445 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:05,445 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:05,445 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:05,446 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,447 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,447 - INFO - number of supporting files: 1
+2024-12-09 01:07:05,447 - INFO - supporting data file UUID: 21b0efe8-adc7-44c2-ac49-671cc4b4a1ee.
+2024-12-09 01:07:05,447 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.23_pc-_noncan_0.2_new.21b0efe8-adc7-44c2-ac49-671cc4b4a1ee.gz.
+2024-12-09 01:07:05,447 - INFO - assuming fcidump.23_pc-_noncan_0.2_new.21b0efe8-adc7-44c2-ac49-671cc4b4a1ee.gz is an FCIDUMP file.
+2024-12-09 01:07:05,462 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,462 - INFO - instance_data_object_uuid 21b0efe8-adc7-44c2-ac49-671cc4b4a1ee is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,462 - INFO - task UUID: 4c240146-6b8b-4fa5-88e4-41cbd39c8ac3...
+2024-12-09 01:07:05,462 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:05,462 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:05,462 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:05,464 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,464 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,464 - INFO - number of supporting files: 1
+2024-12-09 01:07:05,464 - INFO - supporting data file UUID: b96f67e6-fafe-4ccd-ac6f-67afb52f3835.
+2024-12-09 01:07:05,464 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz.
+2024-12-09 01:07:05,464 - INFO - assuming fcidump.24_ts_1over2_noncan_0.2_new.b96f67e6-fafe-4ccd-ac6f-67afb52f3835.gz is an FCIDUMP file.
+2024-12-09 01:07:05,480 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,480 - INFO - instance_data_object_uuid b96f67e6-fafe-4ccd-ac6f-67afb52f3835 is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,480 - INFO - task UUID: c582e543-075c-4fa1-b189-5e7455286d82...
+2024-12-09 01:07:05,480 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:05,481 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:05,481 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:05,482 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,483 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,483 - INFO - number of supporting files: 1
+2024-12-09 01:07:05,483 - INFO - supporting data file UUID: 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.
+2024-12-09 01:07:05,483 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz.
+2024-12-09 01:07:05,483 - INFO - assuming fcidump.25_ts_1over2_noncan_0.2_new.47f67a0f-a385-405d-9ac6-2e22f8ceb8e4.gz is an FCIDUMP file.
+2024-12-09 01:07:05,498 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,498 - INFO - instance_data_object_uuid 47f67a0f-a385-405d-9ac6-2e22f8ceb8e4 is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,498 - INFO - task UUID: 3fa3940d-8a68-44ae-9223-7346404651e6...
+2024-12-09 01:07:05,499 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:05,499 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:05,499 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:05,500 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,501 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,501 - INFO - number of supporting files: 1
+2024-12-09 01:07:05,501 - INFO - supporting data file UUID: bed1771c-394c-44e6-93e3-ca41732326d2.
+2024-12-09 01:07:05,501 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz.
+2024-12-09 01:07:05,501 - INFO - assuming fcidump.26_pc_noncan_0.2_new.bed1771c-394c-44e6-93e3-ca41732326d2.gz is an FCIDUMP file.
+2024-12-09 01:07:05,516 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,516 - INFO - instance_data_object_uuid bed1771c-394c-44e6-93e3-ca41732326d2 is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,516 - INFO - task UUID: eadd62e9-ee3d-4193-94de-7735a529edce...
+2024-12-09 01:07:05,516 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:05,517 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:05,517 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:05,518 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,518 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,519 - INFO - number of supporting files: 1
+2024-12-09 01:07:05,519 - INFO - supporting data file UUID: 98016425-092d-41a4-b397-9b4b237c582a.
+2024-12-09 01:07:05,519 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz.
+2024-12-09 01:07:05,519 - INFO - assuming fcidump.27_pc_noncan_0.2_new.98016425-092d-41a4-b397-9b4b237c582a.gz is an FCIDUMP file.
+2024-12-09 01:07:05,534 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,534 - INFO - instance_data_object_uuid 98016425-092d-41a4-b397-9b4b237c582a is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,534 - INFO - task UUID: b900c4a3-fe87-4df7-96b7-2767ccdc1d56...
+2024-12-09 01:07:05,534 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:05,534 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:05,535 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:05,536 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,536 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,536 - INFO - number of supporting files: 1
+2024-12-09 01:07:05,536 - INFO - supporting data file UUID: e03635b0-a537-4a58-9f3e-c7114715e47d.
+2024-12-09 01:07:05,536 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz.
+2024-12-09 01:07:05,536 - INFO - assuming fcidump.28_2_noncan_0.2_new.e03635b0-a537-4a58-9f3e-c7114715e47d.gz is an FCIDUMP file.
+2024-12-09 01:07:05,551 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,551 - INFO - instance_data_object_uuid e03635b0-a537-4a58-9f3e-c7114715e47d is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,551 - INFO - task UUID: 7fc4c1d7-3469-40a3-9cd8-4354b6acf01d...
+2024-12-09 01:07:05,551 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:05,551 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:05,551 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:05,553 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,553 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,553 - INFO - number of supporting files: 1
+2024-12-09 01:07:05,553 - INFO - supporting data file UUID: f7797f63-30ab-40e0-8ca6-042c9aa932b4.
+2024-12-09 01:07:05,553 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz.
+2024-12-09 01:07:05,554 - INFO - assuming fcidump.29_2_noncan_0.2_new.f7797f63-30ab-40e0-8ca6-042c9aa932b4.gz is an FCIDUMP file.
+2024-12-09 01:07:05,568 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,568 - INFO - instance_data_object_uuid f7797f63-30ab-40e0-8ca6-042c9aa932b4 is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,568 - INFO - task UUID: 09b81c3d-aee1-4bc3-98ce-a72da477b108...
+2024-12-09 01:07:05,568 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:05,569 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:05,569 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:05,570 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,570 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,570 - INFO - number of supporting files: 1
+2024-12-09 01:07:05,570 - INFO - supporting data file UUID: e701d53e-63fe-47f1-b727-39457c9207e6.
+2024-12-09 01:07:05,571 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz.
+2024-12-09 01:07:05,571 - INFO - assuming fcidump.30_4a_noncan_0.2_new.e701d53e-63fe-47f1-b727-39457c9207e6.gz is an FCIDUMP file.
+2024-12-09 01:07:05,585 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,585 - INFO - instance_data_object_uuid e701d53e-63fe-47f1-b727-39457c9207e6 is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,585 - INFO - task UUID: 87d59f7c-e397-42dc-aa6e-00200d8697aa...
+2024-12-09 01:07:05,586 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:05,586 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:05,586 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:05,587 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,587 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,588 - INFO - number of supporting files: 1
+2024-12-09 01:07:05,588 - INFO - supporting data file UUID: 21abd0b3-b2cb-4a8a-812e-a8706542f429.
+2024-12-09 01:07:05,588 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz.
+2024-12-09 01:07:05,588 - INFO - assuming fcidump.31_4a_noncan_0.2_new.21abd0b3-b2cb-4a8a-812e-a8706542f429.gz is an FCIDUMP file.
+2024-12-09 01:07:05,602 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,603 - INFO - instance_data_object_uuid 21abd0b3-b2cb-4a8a-812e-a8706542f429 is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,603 - INFO - parsing ../problem_instances/problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json
+2024-12-09 01:07:05,603 - INFO - problem_instance UUID: e0f6ed02-6502-454b-bf2c-e7994e0510f4
+2024-12-09 01:07:05,603 - INFO - problem_instance short name: c_h4_0
+2024-12-09 01:07:05,603 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:05,603 - INFO - task UUID: 443371ce-c80d-450d-b281-ac1c4d5ecc4d...
+2024-12-09 01:07:05,604 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,604 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,604 - INFO - number of supporting files: 2
+2024-12-09 01:07:05,604 - INFO - supporting data file UUID: a7321b5d-4730-4ace-9ff8-734ec07f3fef.
+2024-12-09 01:07:05,605 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz.
+2024-12-09 01:07:05,605 - INFO - assuming fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz is an FCIDUMP file.
+2024-12-09 01:07:05,619 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,619 - INFO - instance_data_object_uuid a7321b5d-4730-4ace-9ff8-734ec07f3fef is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,619 - INFO - supporting data file UUID: 02b1e2b3-66f7-4004-9f27-94d407ab51e1.
+2024-12-09 01:07:05,619 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk.
+2024-12-09 01:07:05,619 - INFO - assuming c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:05,619 - INFO - task UUID: f936469c-1d1e-4295-a006-84a778c1714c...
+2024-12-09 01:07:05,620 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,621 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,621 - INFO - number of supporting files: 2
+2024-12-09 01:07:05,621 - INFO - supporting data file UUID: 47a5eadf-e31e-4c38-983f-8c75460463ea.
+2024-12-09 01:07:05,621 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h4_cc-pVTZ.47a5eadf-e31e-4c38-983f-8c75460463ea.gz.
+2024-12-09 01:07:05,621 - INFO - assuming fcidump.c_h4_cc-pVTZ.47a5eadf-e31e-4c38-983f-8c75460463ea.gz is an FCIDUMP file.
+2024-12-09 01:07:05,635 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,635 - INFO - instance_data_object_uuid 47a5eadf-e31e-4c38-983f-8c75460463ea is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,635 - INFO - supporting data file UUID: 6e2fb98f-f4d8-47c9-a4f4-496999541f0d.
+2024-12-09 01:07:05,635 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h4_cc-pVTZ.6e2fb98f-f4d8-47c9-a4f4-496999541f0d.chk.
+2024-12-09 01:07:05,635 - INFO - assuming c_h4_cc-pVTZ.6e2fb98f-f4d8-47c9-a4f4-496999541f0d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:05,635 - INFO - parsing ../problem_instances/problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json
+2024-12-09 01:07:05,635 - INFO - problem_instance UUID: 9b8083ab-ea59-47db-894c-95a0d2ba3cb6
+2024-12-09 01:07:05,635 - INFO - problem_instance short name: h2_o_0
+2024-12-09 01:07:05,635 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:05,635 - INFO - task UUID: 80d75334-b878-41ec-99a8-b21277f3df60...
+2024-12-09 01:07:05,637 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,637 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,637 - INFO - number of supporting files: 2
+2024-12-09 01:07:05,637 - INFO - supporting data file UUID: 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.
+2024-12-09 01:07:05,637 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz.
+2024-12-09 01:07:05,637 - INFO - assuming fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz is an FCIDUMP file.
+2024-12-09 01:07:05,651 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,652 - INFO - instance_data_object_uuid 96954db2-ef3e-47fd-82f8-2ac3cbfd6c17 is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,652 - INFO - supporting data file UUID: 3a9877c5-bdd8-42e6-82de-5017afd0758b.
+2024-12-09 01:07:05,652 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk.
+2024-12-09 01:07:05,652 - INFO - assuming h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:05,652 - INFO - task UUID: 5e576716-0df8-4712-8f03-ea1ac3808e35...
+2024-12-09 01:07:05,653 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,653 - INFO - number of orbitals:  115
+2024-12-09 01:07:05,653 - INFO - too many orbitals!  we are only considering max_num_orbitals 105.
+2024-12-09 01:07:05,653 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:05,653 - INFO - moving on ...
+2024-12-09 01:07:05,653 - INFO - task UUID: 4e395cc5-b5d2-4b82-95a2-1276262386c8...
+2024-12-09 01:07:05,654 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,655 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,655 - INFO - number of supporting files: 2
+2024-12-09 01:07:05,655 - INFO - supporting data file UUID: dd869557-00f9-421f-ab39-faa9d8e05df2.
+2024-12-09 01:07:05,655 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVTZ.dd869557-00f9-421f-ab39-faa9d8e05df2.gz.
+2024-12-09 01:07:05,655 - INFO - assuming fcidump.h2_o_cc-pVTZ.dd869557-00f9-421f-ab39-faa9d8e05df2.gz is an FCIDUMP file.
+2024-12-09 01:07:05,669 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,669 - INFO - instance_data_object_uuid dd869557-00f9-421f-ab39-faa9d8e05df2 is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,669 - INFO - supporting data file UUID: 8d8f097e-dd3e-48ed-8cb8-204760a8cfa4.
+2024-12-09 01:07:05,669 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVTZ.8d8f097e-dd3e-48ed-8cb8-204760a8cfa4.chk.
+2024-12-09 01:07:05,669 - INFO - assuming h2_o_cc-pVTZ.8d8f097e-dd3e-48ed-8cb8-204760a8cfa4.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:05,669 - INFO - parsing ../problem_instances/problem_instance.ru_mono.7213642b-5f16-48be-d5e5-2bc42ebb8526.json
+2024-12-09 01:07:05,670 - INFO - problem_instance UUID: 7213642b-5f16-48be-d5e5-2bc42ebb8526
+2024-12-09 01:07:05,670 - INFO - problem_instance short name: ru_mono
+2024-12-09 01:07:05,670 - INFO - contains 6 associated tasks (Hamiltonians).
+2024-12-09 01:07:05,670 - INFO - task UUID: 5509795a-90ce-45d6-b03d-db956a5da5b2...
+2024-12-09 01:07:05,670 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:05,670 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:05,670 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:05,671 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,672 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,672 - INFO - number of supporting files: 1
+2024-12-09 01:07:05,672 - INFO - supporting data file UUID: cb60079d-5a30-4e3a-89d5-dbe95822df5e.
+2024-12-09 01:07:05,672 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz.
+2024-12-09 01:07:05,672 - INFO - assuming fcidump.32_2ru_III_3pl_noncan_0.2_new.cb60079d-5a30-4e3a-89d5-dbe95822df5e.gz is an FCIDUMP file.
+2024-12-09 01:07:05,686 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,687 - INFO - instance_data_object_uuid cb60079d-5a30-4e3a-89d5-dbe95822df5e is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,687 - INFO - task UUID: bc3520b5-bf25-4a43-892c-8d7e9a690fe2...
+2024-12-09 01:07:05,687 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:05,687 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:05,687 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:05,688 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,689 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,689 - INFO - number of supporting files: 1
+2024-12-09 01:07:05,689 - INFO - supporting data file UUID: 4811297e-a8df-4150-9d4d-376fd0c6e9cd.
+2024-12-09 01:07:05,689 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz.
+2024-12-09 01:07:05,689 - INFO - assuming fcidump.33_2ru_III_3pl_noncan_0.2_new.4811297e-a8df-4150-9d4d-376fd0c6e9cd.gz is an FCIDUMP file.
+2024-12-09 01:07:05,704 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,704 - INFO - instance_data_object_uuid 4811297e-a8df-4150-9d4d-376fd0c6e9cd is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,704 - INFO - task UUID: d937e005-3688-4138-9465-426798087395...
+2024-12-09 01:07:05,705 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:05,705 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:05,705 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:05,706 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,707 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,707 - INFO - number of supporting files: 1
+2024-12-09 01:07:05,707 - INFO - supporting data file UUID: 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.
+2024-12-09 01:07:05,707 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz.
+2024-12-09 01:07:05,707 - INFO - assuming fcidump.34_3ruo_IV_2pl_noncan_0.2_new.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.gz is an FCIDUMP file.
+2024-12-09 01:07:05,722 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,722 - INFO - instance_data_object_uuid 30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,722 - INFO - task UUID: ace55695-1ca9-4153-8fd4-55ed6658cf8c...
+2024-12-09 01:07:05,722 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:05,722 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:05,722 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:05,724 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,724 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,724 - INFO - number of supporting files: 1
+2024-12-09 01:07:05,724 - INFO - supporting data file UUID: a2417602-4e97-4395-b3f0-1e29262c8053.
+2024-12-09 01:07:05,724 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz.
+2024-12-09 01:07:05,724 - INFO - assuming fcidump.35_3ruo_IV_2pl_noncan_0.2_new.a2417602-4e97-4395-b3f0-1e29262c8053.gz is an FCIDUMP file.
+2024-12-09 01:07:05,740 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,741 - INFO - instance_data_object_uuid a2417602-4e97-4395-b3f0-1e29262c8053 is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,741 - INFO - task UUID: dab492c3-27fe-4ac3-8c98-de2563caf66c...
+2024-12-09 01:07:05,741 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:05,741 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:05,741 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:05,743 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,743 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,743 - INFO - number of supporting files: 1
+2024-12-09 01:07:05,743 - INFO - supporting data file UUID: 51f7d629-9a0e-4688-8562-59a5f0c0a404.
+2024-12-09 01:07:05,743 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz.
+2024-12-09 01:07:05,744 - INFO - assuming fcidump.36_1ru_II_2pl_noncan_0.2_new.51f7d629-9a0e-4688-8562-59a5f0c0a404.gz is an FCIDUMP file.
+2024-12-09 01:07:05,758 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,758 - INFO - instance_data_object_uuid 51f7d629-9a0e-4688-8562-59a5f0c0a404 is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,759 - INFO - task UUID: a475af8e-cb0b-4533-906d-a6b8eda313e7...
+2024-12-09 01:07:05,759 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:05,759 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:05,759 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:05,760 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,761 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,761 - INFO - number of supporting files: 1
+2024-12-09 01:07:05,761 - INFO - supporting data file UUID: 7be1766a-b3f7-4779-9a69-f4358645831b.
+2024-12-09 01:07:05,761 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz.
+2024-12-09 01:07:05,761 - INFO - assuming fcidump.37_1ru_II_2pl_noncan_0.2_new.7be1766a-b3f7-4779-9a69-f4358645831b.gz is an FCIDUMP file.
+2024-12-09 01:07:05,776 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,776 - INFO - instance_data_object_uuid 7be1766a-b3f7-4779-9a69-f4358645831b is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,776 - INFO - parsing ../problem_instances/problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json
+2024-12-09 01:07:05,776 - INFO - problem_instance UUID: 0c1dfb55-f021-409a-80b1-79c8c2908095
+2024-12-09 01:07:05,776 - INFO - problem_instance short name: si2_h6_0
+2024-12-09 01:07:05,776 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:05,776 - INFO - task UUID: 109f95c5-8561-458c-8f41-72be596b87e6...
+2024-12-09 01:07:05,778 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,778 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,778 - INFO - number of supporting files: 2
+2024-12-09 01:07:05,778 - INFO - supporting data file UUID: bdb74fe0-4d88-4e9f-8354-7ff891c21b5b.
+2024-12-09 01:07:05,778 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si2_h6_cc-pVDZ.bdb74fe0-4d88-4e9f-8354-7ff891c21b5b.gz.
+2024-12-09 01:07:05,778 - INFO - assuming fcidump.si2_h6_cc-pVDZ.bdb74fe0-4d88-4e9f-8354-7ff891c21b5b.gz is an FCIDUMP file.
+2024-12-09 01:07:05,793 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,793 - INFO - instance_data_object_uuid bdb74fe0-4d88-4e9f-8354-7ff891c21b5b is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,793 - INFO - supporting data file UUID: 6494dcb3-de3a-4bd2-bd92-a121241b95aa.
+2024-12-09 01:07:05,793 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si2_h6_cc-pVDZ.6494dcb3-de3a-4bd2-bd92-a121241b95aa.chk.
+2024-12-09 01:07:05,793 - INFO - assuming si2_h6_cc-pVDZ.6494dcb3-de3a-4bd2-bd92-a121241b95aa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:05,793 - INFO - parsing ../problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json
+2024-12-09 01:07:05,793 - INFO - problem_instance UUID: 0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57
+2024-12-09 01:07:05,793 - INFO - problem_instance short name: p_h3_0
+2024-12-09 01:07:05,793 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:05,793 - INFO - task UUID: af399f2b-a4f8-4fec-aca2-7c126ed989a5...
+2024-12-09 01:07:05,795 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,795 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,795 - INFO - number of supporting files: 2
+2024-12-09 01:07:05,795 - INFO - supporting data file UUID: 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.
+2024-12-09 01:07:05,795 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz.
+2024-12-09 01:07:05,795 - INFO - assuming fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz is an FCIDUMP file.
+2024-12-09 01:07:05,809 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,810 - INFO - instance_data_object_uuid 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1 is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,810 - INFO - supporting data file UUID: e7dafb07-2975-4414-9924-2f8037778aee.
+2024-12-09 01:07:05,810 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk.
+2024-12-09 01:07:05,810 - INFO - assuming p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:05,810 - INFO - task UUID: 819ff18a-5aad-46df-83ef-bd209e44936b...
+2024-12-09 01:07:05,811 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,812 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,812 - INFO - number of supporting files: 2
+2024-12-09 01:07:05,812 - INFO - supporting data file UUID: 2b73f8d0-08fe-4cca-9e8a-cda5d21f4761.
+2024-12-09 01:07:05,812 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p_h3_cc-pVTZ.2b73f8d0-08fe-4cca-9e8a-cda5d21f4761.gz.
+2024-12-09 01:07:05,812 - INFO - assuming fcidump.p_h3_cc-pVTZ.2b73f8d0-08fe-4cca-9e8a-cda5d21f4761.gz is an FCIDUMP file.
+2024-12-09 01:07:05,827 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,827 - INFO - instance_data_object_uuid 2b73f8d0-08fe-4cca-9e8a-cda5d21f4761 is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,827 - INFO - supporting data file UUID: b8c794eb-a077-4227-9777-80462e7beefd.
+2024-12-09 01:07:05,827 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p_h3_cc-pVTZ.b8c794eb-a077-4227-9777-80462e7beefd.chk.
+2024-12-09 01:07:05,827 - INFO - assuming p_h3_cc-pVTZ.b8c794eb-a077-4227-9777-80462e7beefd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:05,827 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0006.42958a3e-8b35-4992-acd8-6711848066c1.json
+2024-12-09 01:07:05,827 - INFO - problem_instance UUID: 42958a3e-8b35-4992-acd8-6711848066c1
+2024-12-09 01:07:05,827 - INFO - problem_instance short name: planted_solution_0006
+2024-12-09 01:07:05,827 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:05,828 - INFO - task UUID: d28f02ba-d43f-4df9-a01a-f1e8ac326e08...
+2024-12-09 01:07:05,829 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,829 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,829 - INFO - number of supporting files: 1
+2024-12-09 01:07:05,829 - INFO - supporting data file UUID: a4b9a6bd-4479-44b2-b172-642f74396781.
+2024-12-09 01:07:05,829 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz.
+2024-12-09 01:07:05,830 - INFO - assuming fcidump.planted_solution_0006.a4b9a6bd-4479-44b2-b172-642f74396781.gz is an FCIDUMP file.
+2024-12-09 01:07:05,848 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,848 - INFO - instance_data_object_uuid a4b9a6bd-4479-44b2-b172-642f74396781 is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,848 - INFO - parsing ../problem_instances/problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json
+2024-12-09 01:07:05,848 - INFO - problem_instance UUID: ea2e13c5-6d80-466e-bd6b-6289e10ed82b
+2024-12-09 01:07:05,849 - INFO - problem_instance short name: h_o_cl_0
+2024-12-09 01:07:05,849 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:05,849 - INFO - task UUID: bd44e482-057d-42c3-a052-cbd952fa8025...
+2024-12-09 01:07:05,850 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,850 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,850 - INFO - number of supporting files: 2
+2024-12-09 01:07:05,850 - INFO - supporting data file UUID: 95dec49b-7d4e-4889-9e31-97e21db7b329.
+2024-12-09 01:07:05,850 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz.
+2024-12-09 01:07:05,850 - INFO - assuming fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz is an FCIDUMP file.
+2024-12-09 01:07:05,868 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,868 - INFO - instance_data_object_uuid 95dec49b-7d4e-4889-9e31-97e21db7b329 is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,868 - INFO - supporting data file UUID: aa593c42-1dff-4302-b3f6-85eb6945f108.
+2024-12-09 01:07:05,868 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk.
+2024-12-09 01:07:05,868 - INFO - assuming h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:05,868 - INFO - task UUID: fea4b4a2-64a1-45c3-a760-83aec702bdca...
+2024-12-09 01:07:05,869 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,869 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,870 - INFO - number of supporting files: 2
+2024-12-09 01:07:05,870 - INFO - supporting data file UUID: e8ed1ee4-2780-4978-8d21-d1a23a30ae8d.
+2024-12-09 01:07:05,870 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_o_cl_cc-pVTZ.e8ed1ee4-2780-4978-8d21-d1a23a30ae8d.gz.
+2024-12-09 01:07:05,870 - INFO - assuming fcidump.h_o_cl_cc-pVTZ.e8ed1ee4-2780-4978-8d21-d1a23a30ae8d.gz is an FCIDUMP file.
+2024-12-09 01:07:05,884 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,884 - INFO - instance_data_object_uuid e8ed1ee4-2780-4978-8d21-d1a23a30ae8d is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,884 - INFO - supporting data file UUID: 3f652fb4-0324-46c1-ae9a-d69ed4da1756.
+2024-12-09 01:07:05,884 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_o_cl_cc-pVTZ.3f652fb4-0324-46c1-ae9a-d69ed4da1756.chk.
+2024-12-09 01:07:05,884 - INFO - assuming h_o_cl_cc-pVTZ.3f652fb4-0324-46c1-ae9a-d69ed4da1756.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:05,884 - INFO - parsing ../problem_instances/problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json
+2024-12-09 01:07:05,885 - INFO - problem_instance UUID: 3301a356-21a9-472b-8021-f02f4d2c9eec
+2024-12-09 01:07:05,885 - INFO - problem_instance short name: li2_0
+2024-12-09 01:07:05,885 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:05,885 - INFO - task UUID: e7d3b8bd-ff6c-44f6-8a9e-b9b75396cee0...
+2024-12-09 01:07:05,886 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,886 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,886 - INFO - number of supporting files: 2
+2024-12-09 01:07:05,886 - INFO - supporting data file UUID: 243670ee-2d2e-4d90-abc1-16938a04a80b.
+2024-12-09 01:07:05,886 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz.
+2024-12-09 01:07:05,886 - INFO - assuming fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz is an FCIDUMP file.
+2024-12-09 01:07:05,901 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,901 - INFO - instance_data_object_uuid 243670ee-2d2e-4d90-abc1-16938a04a80b is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,901 - INFO - supporting data file UUID: 948cb44e-e229-4be7-ba48-8ee73e042a6a.
+2024-12-09 01:07:05,901 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk.
+2024-12-09 01:07:05,901 - INFO - assuming li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:05,901 - INFO - task UUID: aaa24a30-ade6-44a6-b6aa-51bf54c31eef...
+2024-12-09 01:07:05,903 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,903 - INFO - number of orbitals:  110
+2024-12-09 01:07:05,903 - INFO - too many orbitals!  we are only considering max_num_orbitals 105.
+2024-12-09 01:07:05,903 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:05,903 - INFO - moving on ...
+2024-12-09 01:07:05,903 - INFO - task UUID: 410cd417-988a-4f7f-99ad-93dda7eacdcb...
+2024-12-09 01:07:05,904 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,904 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,904 - INFO - number of supporting files: 2
+2024-12-09 01:07:05,904 - INFO - supporting data file UUID: 26d2547c-96a4-400d-9528-9987ae6699b2.
+2024-12-09 01:07:05,904 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVTZ.26d2547c-96a4-400d-9528-9987ae6699b2.gz.
+2024-12-09 01:07:05,904 - INFO - assuming fcidump.li2_cc-pVTZ.26d2547c-96a4-400d-9528-9987ae6699b2.gz is an FCIDUMP file.
+2024-12-09 01:07:05,919 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,919 - INFO - instance_data_object_uuid 26d2547c-96a4-400d-9528-9987ae6699b2 is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,919 - INFO - supporting data file UUID: e51ca409-0d43-4958-b89d-b0a3906c91d5.
+2024-12-09 01:07:05,919 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVTZ.e51ca409-0d43-4958-b89d-b0a3906c91d5.chk.
+2024-12-09 01:07:05,919 - INFO - assuming li2_cc-pVTZ.e51ca409-0d43-4958-b89d-b0a3906c91d5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:05,919 - INFO - parsing ../problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json
+2024-12-09 01:07:05,919 - INFO - problem_instance UUID: 3f141f05-532b-478d-b38a-2ae07baadc88
+2024-12-09 01:07:05,919 - INFO - problem_instance short name: na_cl_0
+2024-12-09 01:07:05,920 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:05,920 - INFO - task UUID: da831b60-89ce-4c01-96f9-c9f8a4512aab...
+2024-12-09 01:07:05,921 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,921 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,921 - INFO - number of supporting files: 2
+2024-12-09 01:07:05,921 - INFO - supporting data file UUID: cd31956d-bef5-4112-9959-510170644e72.
+2024-12-09 01:07:05,921 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz.
+2024-12-09 01:07:05,921 - INFO - assuming fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz is an FCIDUMP file.
+2024-12-09 01:07:05,936 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,937 - INFO - instance_data_object_uuid cd31956d-bef5-4112-9959-510170644e72 is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,937 - INFO - supporting data file UUID: 54f78447-2f62-48c7-a584-037808c4e08c.
+2024-12-09 01:07:05,937 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk.
+2024-12-09 01:07:05,937 - INFO - assuming na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:05,937 - INFO - task UUID: a2f9649f-0f47-4a5d-a6a7-b0bebc848797...
+2024-12-09 01:07:05,938 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,938 - INFO - number of orbitals:  118
+2024-12-09 01:07:05,939 - INFO - too many orbitals!  we are only considering max_num_orbitals 105.
+2024-12-09 01:07:05,939 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:05,939 - INFO - moving on ...
+2024-12-09 01:07:05,939 - INFO - task UUID: 01ec60f7-d38a-4c33-a498-659a388e10ee...
+2024-12-09 01:07:05,940 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,940 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,940 - INFO - number of supporting files: 2
+2024-12-09 01:07:05,940 - INFO - supporting data file UUID: 444f3f27-904b-463f-b2f2-c92686c9637d.
+2024-12-09 01:07:05,940 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na_cl_cc-pVTZ.444f3f27-904b-463f-b2f2-c92686c9637d.gz.
+2024-12-09 01:07:05,940 - INFO - assuming fcidump.na_cl_cc-pVTZ.444f3f27-904b-463f-b2f2-c92686c9637d.gz is an FCIDUMP file.
+2024-12-09 01:07:05,955 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,956 - INFO - instance_data_object_uuid 444f3f27-904b-463f-b2f2-c92686c9637d is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,956 - INFO - supporting data file UUID: 0a9b8f1f-bdb0-4fd4-b9c5-724d4783d7af.
+2024-12-09 01:07:05,956 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na_cl_cc-pVTZ.0a9b8f1f-bdb0-4fd4-b9c5-724d4783d7af.chk.
+2024-12-09 01:07:05,956 - INFO - assuming na_cl_cc-pVTZ.0a9b8f1f-bdb0-4fd4-b9c5-724d4783d7af.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:05,956 - INFO - parsing ../problem_instances/problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json
+2024-12-09 01:07:05,956 - INFO - problem_instance UUID: f1a6b508-75e8-4afb-9c81-fc61af11b523
+2024-12-09 01:07:05,956 - INFO - problem_instance short name: n2_h4_0
+2024-12-09 01:07:05,956 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:05,956 - INFO - task UUID: 828c931b-4d5a-486e-ba26-abb293c1ccef...
+2024-12-09 01:07:05,958 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,958 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,958 - INFO - number of supporting files: 2
+2024-12-09 01:07:05,958 - INFO - supporting data file UUID: aba33661-3ce8-4f28-824f-e98244906d94.
+2024-12-09 01:07:05,958 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_h4_cc-pVDZ.aba33661-3ce8-4f28-824f-e98244906d94.gz.
+2024-12-09 01:07:05,958 - INFO - assuming fcidump.n2_h4_cc-pVDZ.aba33661-3ce8-4f28-824f-e98244906d94.gz is an FCIDUMP file.
+2024-12-09 01:07:05,973 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,974 - INFO - instance_data_object_uuid aba33661-3ce8-4f28-824f-e98244906d94 is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,974 - INFO - supporting data file UUID: 93193d14-3f99-4495-bcf8-e60f9d863904.
+2024-12-09 01:07:05,974 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_h4_cc-pVDZ.93193d14-3f99-4495-bcf8-e60f9d863904.chk.
+2024-12-09 01:07:05,974 - INFO - assuming n2_h4_cc-pVDZ.93193d14-3f99-4495-bcf8-e60f9d863904.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:05,974 - INFO - parsing ../problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json
+2024-12-09 01:07:05,974 - INFO - problem_instance UUID: 379781b8-5732-492e-9fca-6fad3fc3692a
+2024-12-09 01:07:05,974 - INFO - problem_instance short name: c_h3_cl_0
+2024-12-09 01:07:05,974 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:05,974 - INFO - task UUID: 0667179a-19eb-44b9-a544-dae8793fdc3f...
+2024-12-09 01:07:05,976 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,976 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,976 - INFO - number of supporting files: 2
+2024-12-09 01:07:05,976 - INFO - supporting data file UUID: 80298b55-8915-462f-8f20-e4332c94ed41.
+2024-12-09 01:07:05,976 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h3_cl_cc-pVDZ.80298b55-8915-462f-8f20-e4332c94ed41.gz.
+2024-12-09 01:07:05,976 - INFO - assuming fcidump.c_h3_cl_cc-pVDZ.80298b55-8915-462f-8f20-e4332c94ed41.gz is an FCIDUMP file.
+2024-12-09 01:07:05,991 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:05,991 - INFO - instance_data_object_uuid 80298b55-8915-462f-8f20-e4332c94ed41 is already in the feature database.  Skipping it!
+2024-12-09 01:07:05,991 - INFO - supporting data file UUID: a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.
+2024-12-09 01:07:05,991 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h3_cl_cc-pVDZ.a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.chk.
+2024-12-09 01:07:05,992 - INFO - assuming c_h3_cl_cc-pVDZ.a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:05,992 - INFO - task UUID: ae315bef-f3c6-4c84-93c5-0d8ab510ece3...
+2024-12-09 01:07:05,993 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,993 - INFO - number of orbitals:  106
+2024-12-09 01:07:05,993 - INFO - too many orbitals!  we are only considering max_num_orbitals 105.
+2024-12-09 01:07:05,993 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:05,993 - INFO - moving on ...
+2024-12-09 01:07:05,993 - INFO - parsing ../problem_instances/problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json
+2024-12-09 01:07:05,993 - INFO - problem_instance UUID: 11c8be98-d9c9-40ea-8d88-ea8c555028f6
+2024-12-09 01:07:05,993 - INFO - problem_instance short name: Mn_1
+2024-12-09 01:07:05,993 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:05,993 - INFO - task UUID: 9d82f7d4-165d-4499-8add-361a770d1d44...
+2024-12-09 01:07:05,995 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:05,995 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:05,995 - INFO - number of supporting files: 2
+2024-12-09 01:07:05,995 - INFO - supporting data file UUID: 51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.
+2024-12-09 01:07:05,995 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn1_vdz.51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.gz.
+2024-12-09 01:07:05,995 - INFO - assuming fcidump.Mn1_vdz.51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.gz is an FCIDUMP file.
+2024-12-09 01:07:06,010 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,011 - INFO - instance_data_object_uuid 51fac1c9-e29a-4033-b3d3-9cc37f64b4d4 is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,011 - INFO - supporting data file UUID: d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.
+2024-12-09 01:07:06,011 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Mn1_vdz.d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.chk.
+2024-12-09 01:07:06,011 - INFO - assuming Mn1_vdz.d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:06,011 - INFO - task UUID: 29eecba9-3d4d-4672-8b19-475f53b2f1be...
+2024-12-09 01:07:06,012 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,012 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,012 - INFO - number of supporting files: 2
+2024-12-09 01:07:06,012 - INFO - supporting data file UUID: 00c757c4-3c99-4521-82b1-3e3a12d49854.
+2024-12-09 01:07:06,012 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn1_vtz.00c757c4-3c99-4521-82b1-3e3a12d49854.gz.
+2024-12-09 01:07:06,013 - INFO - assuming fcidump.Mn1_vtz.00c757c4-3c99-4521-82b1-3e3a12d49854.gz is an FCIDUMP file.
+2024-12-09 01:07:06,027 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,027 - INFO - instance_data_object_uuid 00c757c4-3c99-4521-82b1-3e3a12d49854 is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,027 - INFO - supporting data file UUID: e4481467-4b06-43b0-9e22-b3c5fa930709.
+2024-12-09 01:07:06,028 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Mn1_vtz.e4481467-4b06-43b0-9e22-b3c5fa930709.chk.
+2024-12-09 01:07:06,028 - INFO - assuming Mn1_vtz.e4481467-4b06-43b0-9e22-b3c5fa930709.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:06,028 - INFO - parsing ../problem_instances/problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
+2024-12-09 01:07:06,028 - INFO - problem_instance UUID: cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8
+2024-12-09 01:07:06,028 - INFO - problem_instance short name: mn_mono
+2024-12-09 01:07:06,028 - INFO - contains 8 associated tasks (Hamiltonians).
+2024-12-09 01:07:06,028 - INFO - task UUID: de3ea361-c2d3-4ab6-add4-ccd43cea6aa8...
+2024-12-09 01:07:06,028 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:06,028 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:06,028 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:06,030 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,030 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,030 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,030 - INFO - supporting data file UUID: 68af0b80-3d27-4aba-84f9-bcdd30a9255b.
+2024-12-09 01:07:06,030 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz.
+2024-12-09 01:07:06,030 - INFO - assuming fcidump.59_5_16_noncan_0.2_new.68af0b80-3d27-4aba-84f9-bcdd30a9255b.gz is an FCIDUMP file.
+2024-12-09 01:07:06,045 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,045 - INFO - instance_data_object_uuid 68af0b80-3d27-4aba-84f9-bcdd30a9255b is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,045 - INFO - task UUID: 6c39d3a7-c71a-4049-a8c7-3a3a4b61d8da...
+2024-12-09 01:07:06,045 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:06,046 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:06,046 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:06,047 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,047 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,047 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,047 - INFO - supporting data file UUID: 28a7820f-63fe-4920-aeec-a7ffe7e55d83.
+2024-12-09 01:07:06,048 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz.
+2024-12-09 01:07:06,048 - INFO - assuming fcidump.60_5_16_noncan_0.2_new.28a7820f-63fe-4920-aeec-a7ffe7e55d83.gz is an FCIDUMP file.
+2024-12-09 01:07:06,062 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,063 - INFO - instance_data_object_uuid 28a7820f-63fe-4920-aeec-a7ffe7e55d83 is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,063 - INFO - task UUID: 1ade03f3-06b1-4e95-b271-fea5a6343829...
+2024-12-09 01:07:06,063 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:06,063 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:06,063 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:06,064 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,065 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,065 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,065 - INFO - supporting data file UUID: f738fcd6-7ddc-4d70-8ff9-4019e3718b04.
+2024-12-09 01:07:06,065 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz.
+2024-12-09 01:07:06,065 - INFO - assuming fcidump.61_3_15_af_noncan_0.2_new.f738fcd6-7ddc-4d70-8ff9-4019e3718b04.gz is an FCIDUMP file.
+2024-12-09 01:07:06,080 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,080 - INFO - instance_data_object_uuid f738fcd6-7ddc-4d70-8ff9-4019e3718b04 is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,080 - INFO - task UUID: ff0da1e2-2c76-4589-aefa-c13bb1a1ef8f...
+2024-12-09 01:07:06,080 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:06,080 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:06,080 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:06,082 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,082 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,082 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,082 - INFO - supporting data file UUID: 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.
+2024-12-09 01:07:06,082 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz.
+2024-12-09 01:07:06,082 - INFO - assuming fcidump.62_3_15_af_noncan_0.2_new.6e2bf415-6a69-4b36-ba0f-780a11cb7c0b.gz is an FCIDUMP file.
+2024-12-09 01:07:06,097 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,098 - INFO - instance_data_object_uuid 6e2bf415-6a69-4b36-ba0f-780a11cb7c0b is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,098 - INFO - task UUID: a9c90f98-6557-44d2-9ca0-0c9122f4080c...
+2024-12-09 01:07:06,098 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:06,098 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:06,098 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:06,100 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,100 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,100 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,100 - INFO - supporting data file UUID: 027490ba-34f9-4340-89ab-27fd110d2821.
+2024-12-09 01:07:06,100 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz.
+2024-12-09 01:07:06,100 - INFO - assuming fcidump.63_5_15_af_ts_noncan_0.2_new.027490ba-34f9-4340-89ab-27fd110d2821.gz is an FCIDUMP file.
+2024-12-09 01:07:06,117 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,117 - INFO - instance_data_object_uuid 027490ba-34f9-4340-89ab-27fd110d2821 is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,117 - INFO - task UUID: a16168e2-98cd-430d-a180-84f64b4d5e75...
+2024-12-09 01:07:06,117 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:06,118 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:06,118 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:06,119 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,120 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,120 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,120 - INFO - supporting data file UUID: bae2da57-6a69-483e-95bc-b77f72ebfba8.
+2024-12-09 01:07:06,120 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz.
+2024-12-09 01:07:06,120 - INFO - assuming fcidump.64_5_15_af_ts_noncan_0.2_new.bae2da57-6a69-483e-95bc-b77f72ebfba8.gz is an FCIDUMP file.
+2024-12-09 01:07:06,141 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,141 - INFO - instance_data_object_uuid bae2da57-6a69-483e-95bc-b77f72ebfba8 is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,142 - INFO - task UUID: 590c2f0b-964b-4d09-96ad-101a9be59cab...
+2024-12-09 01:07:06,142 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:06,142 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:06,142 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:06,144 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,144 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,145 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,145 - INFO - supporting data file UUID: 72343006-774e-4192-b481-fa840ed25573.
+2024-12-09 01:07:06,145 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz.
+2024-12-09 01:07:06,145 - INFO - assuming fcidump.65_5_15_af_noncan_0.2_new.72343006-774e-4192-b481-fa840ed25573.gz is an FCIDUMP file.
+2024-12-09 01:07:06,165 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,166 - INFO - instance_data_object_uuid 72343006-774e-4192-b481-fa840ed25573 is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,166 - INFO - task UUID: 6e617348-d0b3-4b6d-9923-ea54ba5cf751...
+2024-12-09 01:07:06,166 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:06,166 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:06,166 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:06,168 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,169 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,169 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,169 - INFO - supporting data file UUID: ea55abec-8253-445d-85fa-914948b5e5a5.
+2024-12-09 01:07:06,169 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz.
+2024-12-09 01:07:06,169 - INFO - assuming fcidump.66_5_15_af_noncan_0.2_new.ea55abec-8253-445d-85fa-914948b5e5a5.gz is an FCIDUMP file.
+2024-12-09 01:07:06,189 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,190 - INFO - instance_data_object_uuid ea55abec-8253-445d-85fa-914948b5e5a5 is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,190 - INFO - parsing ../problem_instances/problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json
+2024-12-09 01:07:06,190 - INFO - problem_instance UUID: 9823b0dd-87b6-4793-9741-e8cbcf2b50c0
+2024-12-09 01:07:06,190 - INFO - problem_instance short name: Ti_1
+2024-12-09 01:07:06,191 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:06,191 - INFO - task UUID: 2cd76a23-0514-458a-b588-94e2d10564d3...
+2024-12-09 01:07:06,192 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,193 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,193 - INFO - number of supporting files: 2
+2024-12-09 01:07:06,193 - INFO - supporting data file UUID: 760e312c-9982-486d-b50e-d9acb003aedc.
+2024-12-09 01:07:06,193 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti1_vdz.760e312c-9982-486d-b50e-d9acb003aedc.gz.
+2024-12-09 01:07:06,193 - INFO - assuming fcidump.Ti1_vdz.760e312c-9982-486d-b50e-d9acb003aedc.gz is an FCIDUMP file.
+2024-12-09 01:07:06,212 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,212 - INFO - instance_data_object_uuid 760e312c-9982-486d-b50e-d9acb003aedc is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,212 - INFO - supporting data file UUID: c4414ea6-320e-4c98-89ef-cc16d7932fd7.
+2024-12-09 01:07:06,212 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Ti1_vdz.c4414ea6-320e-4c98-89ef-cc16d7932fd7.chk.
+2024-12-09 01:07:06,212 - INFO - assuming Ti1_vdz.c4414ea6-320e-4c98-89ef-cc16d7932fd7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:06,212 - INFO - task UUID: c7049602-5460-4277-8148-d9c66012f8f0...
+2024-12-09 01:07:06,213 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,214 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,214 - INFO - number of supporting files: 2
+2024-12-09 01:07:06,214 - INFO - supporting data file UUID: 2ae865cc-f4c6-4e9f-903c-c8221e06b7a9.
+2024-12-09 01:07:06,214 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti1_vtz.2ae865cc-f4c6-4e9f-903c-c8221e06b7a9.gz.
+2024-12-09 01:07:06,214 - INFO - assuming fcidump.Ti1_vtz.2ae865cc-f4c6-4e9f-903c-c8221e06b7a9.gz is an FCIDUMP file.
+2024-12-09 01:07:06,229 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,229 - INFO - instance_data_object_uuid 2ae865cc-f4c6-4e9f-903c-c8221e06b7a9 is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,229 - INFO - supporting data file UUID: 1391b3e4-1862-4808-8990-dab576dade6a.
+2024-12-09 01:07:06,229 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Ti1_vtz.1391b3e4-1862-4808-8990-dab576dade6a.chk.
+2024-12-09 01:07:06,229 - INFO - assuming Ti1_vtz.1391b3e4-1862-4808-8990-dab576dade6a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:06,229 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
+2024-12-09 01:07:06,229 - INFO - problem_instance UUID: a37c86c0-1937-4f05-83ab-08a5fd104b7e
+2024-12-09 01:07:06,229 - INFO - problem_instance short name: planted_solution_0003
+2024-12-09 01:07:06,230 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:06,230 - INFO - task UUID: 472bbfb1-c081-4df6-b966-32ce1194ab8c...
+2024-12-09 01:07:06,231 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,231 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,231 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,231 - INFO - supporting data file UUID: efddd28a-383d-4929-9335-22e54ba2ffbe.
+2024-12-09 01:07:06,231 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz.
+2024-12-09 01:07:06,231 - INFO - assuming fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz is an FCIDUMP file.
+2024-12-09 01:07:06,246 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,246 - INFO - instance_data_object_uuid efddd28a-383d-4929-9335-22e54ba2ffbe is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,246 - INFO - parsing ../problem_instances/problem_instance.mo2_n2.90d4e4fc-1216-4846-b45f-198c0530e29b.json
+2024-12-09 01:07:06,247 - INFO - problem_instance UUID: 90d4e4fc-1216-4846-b45f-198c0530e29b
+2024-12-09 01:07:06,247 - INFO - problem_instance short name: mo2_n2
+2024-12-09 01:07:06,247 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:06,247 - INFO - task UUID: e3a07092-d1e5-4867-a4d7-d0258f9df6db...
+2024-12-09 01:07:06,247 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:06,247 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:06,247 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:06,248 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,249 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,249 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,249 - INFO - supporting data file UUID: 09c3ddd5-0187-46e8-95c3-157c470cb69a.
+2024-12-09 01:07:06,249 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.13_1_lut_ts_noncan_0.2_new.09c3ddd5-0187-46e8-95c3-157c470cb69a.gz.
+2024-12-09 01:07:06,249 - INFO - assuming fcidump.13_1_lut_ts_noncan_0.2_new.09c3ddd5-0187-46e8-95c3-157c470cb69a.gz is an FCIDUMP file.
+2024-12-09 01:07:06,264 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,265 - INFO - instance_data_object_uuid 09c3ddd5-0187-46e8-95c3-157c470cb69a is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,265 - INFO - task UUID: 138733f0-08f5-4077-b848-813c8ec53c79...
+2024-12-09 01:07:06,265 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:06,265 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:06,265 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:06,266 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,267 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,267 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,267 - INFO - supporting data file UUID: f36a9dbc-c34a-401f-8ea6-dc996d785edf.
+2024-12-09 01:07:06,267 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.14_1_lut_prod_noncan_0.2_new.f36a9dbc-c34a-401f-8ea6-dc996d785edf.gz.
+2024-12-09 01:07:06,267 - INFO - assuming fcidump.14_1_lut_prod_noncan_0.2_new.f36a9dbc-c34a-401f-8ea6-dc996d785edf.gz is an FCIDUMP file.
+2024-12-09 01:07:06,283 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,283 - INFO - instance_data_object_uuid f36a9dbc-c34a-401f-8ea6-dc996d785edf is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,283 - INFO - task UUID: 79b74ad4-afa8-458f-87a3-a5ec339056c6...
+2024-12-09 01:07:06,283 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:06,283 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:06,283 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:06,284 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,285 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,285 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,285 - INFO - supporting data file UUID: 9cba211b-820c-4ad4-a050-336e8049e1c7.
+2024-12-09 01:07:06,285 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.15_1_lut_react_noncan_0.2_new.9cba211b-820c-4ad4-a050-336e8049e1c7.gz.
+2024-12-09 01:07:06,285 - INFO - assuming fcidump.15_1_lut_react_noncan_0.2_new.9cba211b-820c-4ad4-a050-336e8049e1c7.gz is an FCIDUMP file.
+2024-12-09 01:07:06,300 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,301 - INFO - instance_data_object_uuid 9cba211b-820c-4ad4-a050-336e8049e1c7 is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,301 - INFO - parsing ../problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json
+2024-12-09 01:07:06,301 - INFO - problem_instance UUID: edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76
+2024-12-09 01:07:06,301 - INFO - problem_instance short name: na2_0
+2024-12-09 01:07:06,301 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:06,301 - INFO - task UUID: 4fb7e994-8e7a-4acd-86d4-bb52db824cfc...
+2024-12-09 01:07:06,302 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,302 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,302 - INFO - number of supporting files: 2
+2024-12-09 01:07:06,302 - INFO - supporting data file UUID: 4ceb8edc-937e-4cb6-9e42-51b6760b2557.
+2024-12-09 01:07:06,303 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz.
+2024-12-09 01:07:06,303 - INFO - assuming fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz is an FCIDUMP file.
+2024-12-09 01:07:06,317 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,318 - INFO - instance_data_object_uuid 4ceb8edc-937e-4cb6-9e42-51b6760b2557 is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,318 - INFO - supporting data file UUID: 2014a3d7-1779-4d85-810f-ab908557987f.
+2024-12-09 01:07:06,318 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk.
+2024-12-09 01:07:06,318 - INFO - assuming na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:06,318 - INFO - task UUID: f96de7fe-5c88-4083-8c48-72bc094cccfd...
+2024-12-09 01:07:06,319 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,319 - INFO - number of orbitals:  118
+2024-12-09 01:07:06,319 - INFO - too many orbitals!  we are only considering max_num_orbitals 105.
+2024-12-09 01:07:06,320 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:06,320 - INFO - moving on ...
+2024-12-09 01:07:06,320 - INFO - task UUID: 620e9ff4-07bf-4767-9237-d39aa659b8e5...
+2024-12-09 01:07:06,321 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,321 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,321 - INFO - number of supporting files: 2
+2024-12-09 01:07:06,321 - INFO - supporting data file UUID: c288da42-cf53-4437-a310-24bf3e35e008.
+2024-12-09 01:07:06,321 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na2_cc-pVTZ.c288da42-cf53-4437-a310-24bf3e35e008.gz.
+2024-12-09 01:07:06,321 - INFO - assuming fcidump.na2_cc-pVTZ.c288da42-cf53-4437-a310-24bf3e35e008.gz is an FCIDUMP file.
+2024-12-09 01:07:06,336 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,337 - INFO - instance_data_object_uuid c288da42-cf53-4437-a310-24bf3e35e008 is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,337 - INFO - supporting data file UUID: 74e99e36-315d-4e29-a4c9-2ae0b1c932d6.
+2024-12-09 01:07:06,337 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na2_cc-pVTZ.74e99e36-315d-4e29-a4c9-2ae0b1c932d6.chk.
+2024-12-09 01:07:06,337 - INFO - assuming na2_cc-pVTZ.74e99e36-315d-4e29-a4c9-2ae0b1c932d6.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:06,337 - INFO - parsing ../problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
+2024-12-09 01:07:06,337 - INFO - problem_instance UUID: dc8bdc56-5ebd-4996-6b81-81b1a06d8c76
+2024-12-09 01:07:06,338 - INFO - problem_instance short name: blue_dimer
+2024-12-09 01:07:06,338 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-09 01:07:06,338 - INFO - task UUID: 9da97ef6-4bad-4c82-8576-9b8e539a7ba8...
+2024-12-09 01:07:06,338 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:06,338 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:06,338 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:06,339 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,340 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,340 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,340 - INFO - supporting data file UUID: 46967cfc-d867-40e8-bef0-9655c46cef29.
+2024-12-09 01:07:06,340 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz.
+2024-12-09 01:07:06,340 - INFO - assuming fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz is an FCIDUMP file.
+2024-12-09 01:07:06,355 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,356 - INFO - instance_data_object_uuid 46967cfc-d867-40e8-bef0-9655c46cef29 is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,356 - INFO - task UUID: f20db1b1-86e3-4ddf-96ff-a6d37f331935...
+2024-12-09 01:07:06,356 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:06,356 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:06,356 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:06,357 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,358 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,358 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,358 - INFO - supporting data file UUID: 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.
+2024-12-09 01:07:06,358 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz.
+2024-12-09 01:07:06,358 - INFO - assuming fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz is an FCIDUMP file.
+2024-12-09 01:07:06,373 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,373 - INFO - instance_data_object_uuid 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5 is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,373 - INFO - task UUID: 742be33c-0982-4b06-b324-1d86242e28d9...
+2024-12-09 01:07:06,373 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:06,374 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:06,374 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:06,375 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,375 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,375 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,375 - INFO - supporting data file UUID: 7db0f859-073f-46af-9325-016a67229a4b.
+2024-12-09 01:07:06,375 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz.
+2024-12-09 01:07:06,376 - INFO - assuming fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz is an FCIDUMP file.
+2024-12-09 01:07:06,390 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,390 - INFO - instance_data_object_uuid 7db0f859-073f-46af-9325-016a67229a4b is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,390 - INFO - task UUID: 3b49563d-948a-4ecb-84a0-d3c0c2c0d217...
+2024-12-09 01:07:06,390 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:06,390 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:06,391 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:06,392 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,392 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,392 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,392 - INFO - supporting data file UUID: 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.
+2024-12-09 01:07:06,392 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz.
+2024-12-09 01:07:06,393 - INFO - assuming fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz is an FCIDUMP file.
+2024-12-09 01:07:06,406 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,407 - INFO - instance_data_object_uuid 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,407 - INFO - task UUID: 950da653-13ce-4cd7-95d8-5045ab03d4bc...
+2024-12-09 01:07:06,407 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:06,407 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:06,407 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:06,408 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,409 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,409 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,409 - INFO - supporting data file UUID: a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.
+2024-12-09 01:07:06,409 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz.
+2024-12-09 01:07:06,409 - INFO - assuming fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz is an FCIDUMP file.
+2024-12-09 01:07:06,423 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,424 - INFO - instance_data_object_uuid a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,424 - INFO - task UUID: 13821f5c-78a6-485c-9006-a17a234cde9f...
+2024-12-09 01:07:06,424 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:06,424 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:06,424 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:06,425 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,426 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,426 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,426 - INFO - supporting data file UUID: d9707874-28d5-48b6-824e-a2e6c8753437.
+2024-12-09 01:07:06,426 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz.
+2024-12-09 01:07:06,426 - INFO - assuming fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz is an FCIDUMP file.
+2024-12-09 01:07:06,441 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,441 - INFO - instance_data_object_uuid d9707874-28d5-48b6-824e-a2e6c8753437 is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,441 - INFO - task UUID: 765594e5-44ac-41a2-89a7-f2ac03536379...
+2024-12-09 01:07:06,441 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:06,441 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:06,441 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:06,442 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,443 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,443 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,443 - INFO - supporting data file UUID: 727ab190-e399-4bb6-a9b3-20ae57789bac.
+2024-12-09 01:07:06,443 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz.
+2024-12-09 01:07:06,443 - INFO - assuming fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz is an FCIDUMP file.
+2024-12-09 01:07:06,458 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,458 - INFO - instance_data_object_uuid 727ab190-e399-4bb6-a9b3-20ae57789bac is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,458 - INFO - task UUID: 858b9683-fc6c-4ebe-8c33-27f0d848f24f...
+2024-12-09 01:07:06,458 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:06,458 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:06,459 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:06,460 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,460 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,460 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,460 - INFO - supporting data file UUID: e986eb83-6b9d-439e-85ca-a9b931eef4a2.
+2024-12-09 01:07:06,460 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz.
+2024-12-09 01:07:06,460 - INFO - assuming fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz is an FCIDUMP file.
+2024-12-09 01:07:06,475 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,475 - INFO - instance_data_object_uuid e986eb83-6b9d-439e-85ca-a9b931eef4a2 is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,475 - INFO - task UUID: 1a013e9f-7eab-4a1b-b486-1d9e2d99e754...
+2024-12-09 01:07:06,475 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:06,475 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:06,475 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:06,476 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,477 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,477 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,477 - INFO - supporting data file UUID: 6bf3207c-664b-4ed3-8e74-82b42e277234.
+2024-12-09 01:07:06,477 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz.
+2024-12-09 01:07:06,477 - INFO - assuming fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz is an FCIDUMP file.
+2024-12-09 01:07:06,492 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,492 - INFO - instance_data_object_uuid 6bf3207c-664b-4ed3-8e74-82b42e277234 is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,492 - INFO - task UUID: 001a0d11-165a-49c5-a334-643023029f40...
+2024-12-09 01:07:06,492 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:06,492 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:06,492 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:06,493 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,494 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,494 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,494 - INFO - supporting data file UUID: fb3ecfad-6450-423e-aa58-d5cddab6f0f6.
+2024-12-09 01:07:06,494 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz.
+2024-12-09 01:07:06,494 - INFO - assuming fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz is an FCIDUMP file.
+2024-12-09 01:07:06,509 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,509 - INFO - instance_data_object_uuid fb3ecfad-6450-423e-aa58-d5cddab6f0f6 is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,509 - INFO - task UUID: 1c9508e3-b9fe-44f1-ae58-c6339ef43f47...
+2024-12-09 01:07:06,509 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:06,509 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:06,509 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:06,510 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,511 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,511 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,511 - INFO - supporting data file UUID: dc406285-bac1-4b99-afbf-06728b7d699b.
+2024-12-09 01:07:06,511 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz.
+2024-12-09 01:07:06,511 - INFO - assuming fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz is an FCIDUMP file.
+2024-12-09 01:07:06,525 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,526 - INFO - instance_data_object_uuid dc406285-bac1-4b99-afbf-06728b7d699b is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,526 - INFO - task UUID: 6713517a-ab65-4381-aae1-0839dcd6c1a0...
+2024-12-09 01:07:06,526 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:06,526 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:06,526 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:06,527 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,528 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,528 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,528 - INFO - supporting data file UUID: af9d6a83-7898-4c13-80eb-a83a533ebf2d.
+2024-12-09 01:07:06,528 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz.
+2024-12-09 01:07:06,528 - INFO - assuming fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz is an FCIDUMP file.
+2024-12-09 01:07:06,542 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,542 - INFO - instance_data_object_uuid af9d6a83-7898-4c13-80eb-a83a533ebf2d is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,542 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
+2024-12-09 01:07:06,543 - INFO - problem_instance UUID: 8db449b1-265b-4a66-b965-a2b4833a88d1
+2024-12-09 01:07:06,543 - INFO - problem_instance short name: planted_solution_0009
+2024-12-09 01:07:06,543 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:06,543 - INFO - task UUID: 8f373cb0-952d-48c6-a871-8a10e52e7c19...
+2024-12-09 01:07:06,544 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,544 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,544 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,544 - INFO - supporting data file UUID: bbbbba1c-868c-45a5-b16c-0c17536e83d8.
+2024-12-09 01:07:06,544 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0009.bbbbba1c-868c-45a5-b16c-0c17536e83d8.gz.
+2024-12-09 01:07:06,544 - INFO - assuming fcidump.planted_solution_0009.bbbbba1c-868c-45a5-b16c-0c17536e83d8.gz is an FCIDUMP file.
+2024-12-09 01:07:06,559 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,560 - INFO - instance_data_object_uuid bbbbba1c-868c-45a5-b16c-0c17536e83d8 is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,560 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
+2024-12-09 01:07:06,560 - INFO - problem_instance UUID: 00043d56-ed63-4266-907c-99c95c51b9db
+2024-12-09 01:07:06,560 - INFO - problem_instance short name: planted_solution_0002
+2024-12-09 01:07:06,560 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:06,560 - INFO - task UUID: 0deae366-42de-4081-914d-db85c6b47168...
+2024-12-09 01:07:06,561 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,561 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,561 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,561 - INFO - supporting data file UUID: 16f9288f-be7e-4f8a-ab09-0153263f83c7.
+2024-12-09 01:07:06,561 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0002.16f9288f-be7e-4f8a-ab09-0153263f83c7.gz.
+2024-12-09 01:07:06,562 - INFO - assuming fcidump.planted_solution_0002.16f9288f-be7e-4f8a-ab09-0153263f83c7.gz is an FCIDUMP file.
+2024-12-09 01:07:06,576 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,576 - INFO - instance_data_object_uuid 16f9288f-be7e-4f8a-ab09-0153263f83c7 is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,576 - INFO - parsing ../problem_instances/problem_instance.benzene.f377cc27-366a-45af-b45a-c8478e4b6199.json
+2024-12-09 01:07:06,577 - INFO - problem_instance UUID: f377cc27-366a-45af-b45a-c8478e4b6199
+2024-12-09 01:07:06,577 - INFO - problem_instance short name: benzene
+2024-12-09 01:07:06,577 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:06,577 - INFO - task UUID: b86457a4-abf4-43c9-9c08-2397e95b7c0f...
+2024-12-09 01:07:06,577 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:06,577 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:06,577 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:06,578 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,579 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,579 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,579 - INFO - supporting data file UUID: 4c655f65-1899-469c-975a-a3caec750697.
+2024-12-09 01:07:06,579 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz.
+2024-12-09 01:07:06,579 - INFO - assuming FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz is an FCIDUMP file.
+2024-12-09 01:07:06,594 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,594 - INFO - instance_data_object_uuid 4c655f65-1899-469c-975a-a3caec750697 is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,594 - INFO - task UUID: 7148b36a-0571-4a41-9239-19a97339f68a...
+2024-12-09 01:07:06,594 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:06,594 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:06,595 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:06,596 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,596 - INFO - number of orbitals:  108
+2024-12-09 01:07:06,596 - INFO - too many orbitals!  we are only considering max_num_orbitals 105.
+2024-12-09 01:07:06,597 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:06,597 - INFO - moving on ...
+2024-12-09 01:07:06,597 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0001.3d3b9e8a-7842-4ca1-bd82-eddb9804972d.json
+2024-12-09 01:07:06,597 - INFO - problem_instance UUID: 3d3b9e8a-7842-4ca1-bd82-eddb9804972d
+2024-12-09 01:07:06,597 - INFO - problem_instance short name: planted_solution_0001
+2024-12-09 01:07:06,597 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:06,597 - INFO - task UUID: be3812d3-5975-4736-8a23-96d64e50e66a...
+2024-12-09 01:07:06,598 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,598 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,598 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,598 - INFO - supporting data file UUID: 3add17d8-cb86-4ae5-8474-96d272269d80.
+2024-12-09 01:07:06,598 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz.
+2024-12-09 01:07:06,598 - INFO - assuming fcidump.planted_solution_0001.3add17d8-cb86-4ae5-8474-96d272269d80.gz is an FCIDUMP file.
+2024-12-09 01:07:06,613 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,613 - INFO - instance_data_object_uuid 3add17d8-cb86-4ae5-8474-96d272269d80 is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,613 - INFO - parsing ../problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json
+2024-12-09 01:07:06,614 - INFO - problem_instance UUID: 674b572a-3d6d-4418-8cc2-4755d90367ee
+2024-12-09 01:07:06,614 - INFO - problem_instance short name: h3_c_s_h_0
+2024-12-09 01:07:06,614 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:06,614 - INFO - task UUID: ff159145-fd97-486b-bf16-fc766b362ea3...
+2024-12-09 01:07:06,615 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,615 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,615 - INFO - number of supporting files: 2
+2024-12-09 01:07:06,615 - INFO - supporting data file UUID: 65a71ea2-097e-472c-b96a-13ddf6a0962c.
+2024-12-09 01:07:06,615 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h3_c_s_h_cc-pVDZ.65a71ea2-097e-472c-b96a-13ddf6a0962c.gz.
+2024-12-09 01:07:06,615 - INFO - assuming fcidump.h3_c_s_h_cc-pVDZ.65a71ea2-097e-472c-b96a-13ddf6a0962c.gz is an FCIDUMP file.
+2024-12-09 01:07:06,630 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,630 - INFO - instance_data_object_uuid 65a71ea2-097e-472c-b96a-13ddf6a0962c is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,630 - INFO - supporting data file UUID: 2286fa4e-2324-4f1f-990e-6b397286e4d2.
+2024-12-09 01:07:06,630 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h3_c_s_h_cc-pVDZ.2286fa4e-2324-4f1f-990e-6b397286e4d2.chk.
+2024-12-09 01:07:06,631 - INFO - assuming h3_c_s_h_cc-pVDZ.2286fa4e-2324-4f1f-990e-6b397286e4d2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:06,631 - INFO - parsing ../problem_instances/problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json
+2024-12-09 01:07:06,631 - INFO - problem_instance UUID: f90280cc-c860-4ff1-a9ec-4841cec989f7
+2024-12-09 01:07:06,631 - INFO - problem_instance short name: c_s_0
+2024-12-09 01:07:06,631 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:06,631 - INFO - task UUID: 886855d3-f1a7-4004-a736-417360e81d0a...
+2024-12-09 01:07:06,632 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,632 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,632 - INFO - number of supporting files: 2
+2024-12-09 01:07:06,632 - INFO - supporting data file UUID: 1c5f7390-3d26-4730-addd-b0fbd7591169.
+2024-12-09 01:07:06,632 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz.
+2024-12-09 01:07:06,632 - INFO - assuming fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz is an FCIDUMP file.
+2024-12-09 01:07:06,647 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,647 - INFO - instance_data_object_uuid 1c5f7390-3d26-4730-addd-b0fbd7591169 is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,647 - INFO - supporting data file UUID: 402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.
+2024-12-09 01:07:06,647 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk.
+2024-12-09 01:07:06,647 - INFO - assuming c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:06,647 - INFO - task UUID: 57830810-1133-4c19-9a19-30183dd86a9f...
+2024-12-09 01:07:06,649 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,649 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,649 - INFO - number of supporting files: 2
+2024-12-09 01:07:06,649 - INFO - supporting data file UUID: f895f408-4aa7-47e2-a903-c26b963b399e.
+2024-12-09 01:07:06,649 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVTZ.f895f408-4aa7-47e2-a903-c26b963b399e.gz.
+2024-12-09 01:07:06,649 - INFO - assuming fcidump.c_s_cc-pVTZ.f895f408-4aa7-47e2-a903-c26b963b399e.gz is an FCIDUMP file.
+2024-12-09 01:07:06,663 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,664 - INFO - instance_data_object_uuid f895f408-4aa7-47e2-a903-c26b963b399e is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,664 - INFO - supporting data file UUID: 3e7f8c2d-ae2e-446c-99ff-3366d03c24d5.
+2024-12-09 01:07:06,664 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_s_cc-pVTZ.3e7f8c2d-ae2e-446c-99ff-3366d03c24d5.chk.
+2024-12-09 01:07:06,664 - INFO - assuming c_s_cc-pVTZ.3e7f8c2d-ae2e-446c-99ff-3366d03c24d5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:06,664 - INFO - parsing ../problem_instances/problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json
+2024-12-09 01:07:06,664 - INFO - problem_instance UUID: 0ca102a7-dad4-4d42-8c73-9acfa45378d7
+2024-12-09 01:07:06,664 - INFO - problem_instance short name: c2_h2_0
+2024-12-09 01:07:06,664 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:06,664 - INFO - task UUID: 2761e36e-f001-42af-8086-f507b5643ec8...
+2024-12-09 01:07:06,665 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,666 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,666 - INFO - number of supporting files: 2
+2024-12-09 01:07:06,666 - INFO - supporting data file UUID: 5b507b3d-b6fc-4e13-9586-06113819d99f.
+2024-12-09 01:07:06,666 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz.
+2024-12-09 01:07:06,666 - INFO - assuming fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz is an FCIDUMP file.
+2024-12-09 01:07:06,680 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,681 - INFO - instance_data_object_uuid 5b507b3d-b6fc-4e13-9586-06113819d99f is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,681 - INFO - supporting data file UUID: 7d37092e-ec2a-4cc0-b18a-211e358f2a3d.
+2024-12-09 01:07:06,681 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk.
+2024-12-09 01:07:06,681 - INFO - assuming c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:06,681 - INFO - task UUID: b1352b0c-aa96-4f58-a0e2-356d3c43c8a1...
+2024-12-09 01:07:06,682 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,682 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,682 - INFO - number of supporting files: 2
+2024-12-09 01:07:06,682 - INFO - supporting data file UUID: 57793481-c847-4746-8241-ea949add5f87.
+2024-12-09 01:07:06,682 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h2_cc-pVTZ.57793481-c847-4746-8241-ea949add5f87.gz.
+2024-12-09 01:07:06,682 - INFO - assuming fcidump.c2_h2_cc-pVTZ.57793481-c847-4746-8241-ea949add5f87.gz is an FCIDUMP file.
+2024-12-09 01:07:06,697 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,697 - INFO - instance_data_object_uuid 57793481-c847-4746-8241-ea949add5f87 is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,697 - INFO - supporting data file UUID: f6d434e3-5c53-44f3-80ac-da5e7851f45a.
+2024-12-09 01:07:06,698 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h2_cc-pVTZ.f6d434e3-5c53-44f3-80ac-da5e7851f45a.chk.
+2024-12-09 01:07:06,698 - INFO - assuming c2_h2_cc-pVTZ.f6d434e3-5c53-44f3-80ac-da5e7851f45a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:06,698 - INFO - parsing ../problem_instances/problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json
+2024-12-09 01:07:06,698 - INFO - problem_instance UUID: 892e3341-7186-44c6-9a1a-20f270ddc8b8
+2024-12-09 01:07:06,698 - INFO - problem_instance short name: h_f_0
+2024-12-09 01:07:06,698 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:06,698 - INFO - task UUID: b59bd259-4941-4cec-bca5-e2795c35d8e0...
+2024-12-09 01:07:06,699 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,699 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,699 - INFO - number of supporting files: 2
+2024-12-09 01:07:06,699 - INFO - supporting data file UUID: b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.
+2024-12-09 01:07:06,699 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz.
+2024-12-09 01:07:06,699 - INFO - assuming fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz is an FCIDUMP file.
+2024-12-09 01:07:06,714 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,714 - INFO - instance_data_object_uuid b93a2eeb-79c3-4f98-8919-f5e0aaedcea7 is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,714 - INFO - supporting data file UUID: 3bb657ac-2131-4ee7-9859-9e4ff876245a.
+2024-12-09 01:07:06,714 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk.
+2024-12-09 01:07:06,714 - INFO - assuming h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:06,714 - INFO - task UUID: 9e3c577f-a25d-42f5-a809-61dfb63a52de...
+2024-12-09 01:07:06,716 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,716 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,716 - INFO - number of supporting files: 2
+2024-12-09 01:07:06,716 - INFO - supporting data file UUID: ff2ff7dd-2eb8-4565-a59e-76a47db07fbc.
+2024-12-09 01:07:06,716 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVQZ.ff2ff7dd-2eb8-4565-a59e-76a47db07fbc.gz.
+2024-12-09 01:07:06,716 - INFO - assuming fcidump.h_f_cc-pVQZ.ff2ff7dd-2eb8-4565-a59e-76a47db07fbc.gz is an FCIDUMP file.
+2024-12-09 01:07:06,731 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,731 - INFO - instance_data_object_uuid ff2ff7dd-2eb8-4565-a59e-76a47db07fbc is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,731 - INFO - supporting data file UUID: ddc246a3-9770-4542-8cfd-74afbff4e7a0.
+2024-12-09 01:07:06,731 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVQZ.ddc246a3-9770-4542-8cfd-74afbff4e7a0.chk.
+2024-12-09 01:07:06,731 - INFO - assuming h_f_cc-pVQZ.ddc246a3-9770-4542-8cfd-74afbff4e7a0.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:06,731 - INFO - task UUID: daa86ad6-bda9-4d47-a50d-4ec34801bd82...
+2024-12-09 01:07:06,733 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,733 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,733 - INFO - number of supporting files: 2
+2024-12-09 01:07:06,733 - INFO - supporting data file UUID: 819ffa8e-51ee-4e78-aa07-17686d7a9488.
+2024-12-09 01:07:06,733 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.gz.
+2024-12-09 01:07:06,733 - INFO - assuming fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.gz is an FCIDUMP file.
+2024-12-09 01:07:06,748 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,748 - INFO - instance_data_object_uuid 819ffa8e-51ee-4e78-aa07-17686d7a9488 is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,748 - INFO - supporting data file UUID: 7369a736-b751-4ace-a057-7f6a07194ffa.
+2024-12-09 01:07:06,749 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVTZ.7369a736-b751-4ace-a057-7f6a07194ffa.chk.
+2024-12-09 01:07:06,749 - INFO - assuming h_f_cc-pVTZ.7369a736-b751-4ace-a057-7f6a07194ffa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:06,749 - INFO - parsing ../problem_instances/problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json
+2024-12-09 01:07:06,749 - INFO - problem_instance UUID: 9fbd9b4c-5ea9-4095-af7b-7d4491399e42
+2024-12-09 01:07:06,749 - INFO - problem_instance short name: c2_h4_0
+2024-12-09 01:07:06,749 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:06,749 - INFO - task UUID: 26423f2e-e3e1-4bbb-b2ff-52bdae87d65b...
+2024-12-09 01:07:06,750 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,750 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,750 - INFO - number of supporting files: 2
+2024-12-09 01:07:06,751 - INFO - supporting data file UUID: 40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.
+2024-12-09 01:07:06,751 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h4_cc-pVDZ.40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.gz.
+2024-12-09 01:07:06,751 - INFO - assuming fcidump.c2_h4_cc-pVDZ.40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.gz is an FCIDUMP file.
+2024-12-09 01:07:06,765 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,765 - INFO - instance_data_object_uuid 40035d66-75b8-4b6e-95e5-8b1a3ff1a61d is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,765 - INFO - supporting data file UUID: f563c847-e680-4452-8320-aa3b4e8aa3b7.
+2024-12-09 01:07:06,766 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h4_cc-pVDZ.f563c847-e680-4452-8320-aa3b4e8aa3b7.chk.
+2024-12-09 01:07:06,766 - INFO - assuming c2_h4_cc-pVDZ.f563c847-e680-4452-8320-aa3b4e8aa3b7.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:06,766 - INFO - task UUID: 9757b7c2-d420-4ebb-8da7-38238951a5ca...
+2024-12-09 01:07:06,767 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,767 - INFO - number of orbitals:  116
+2024-12-09 01:07:06,767 - INFO - too many orbitals!  we are only considering max_num_orbitals 105.
+2024-12-09 01:07:06,767 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:06,767 - INFO - moving on ...
+2024-12-09 01:07:06,767 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0010.bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8.json
+2024-12-09 01:07:06,767 - INFO - problem_instance UUID: bf3fb654-72c7-4fd4-bfd1-9ffef5aaebd8
+2024-12-09 01:07:06,767 - INFO - problem_instance short name: planted_solution_0010
+2024-12-09 01:07:06,767 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:06,767 - INFO - task UUID: 7cc1ed5c-0dcb-4315-9e51-2ae94b5cdd02...
+2024-12-09 01:07:06,768 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,769 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,769 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,769 - INFO - supporting data file UUID: eea867d0-285e-462d-94ab-15579c782be7.
+2024-12-09 01:07:06,769 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz.
+2024-12-09 01:07:06,769 - INFO - assuming fcidump.planted_solution_0010.eea867d0-285e-462d-94ab-15579c782be7.gz is an FCIDUMP file.
+2024-12-09 01:07:06,783 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,783 - INFO - instance_data_object_uuid eea867d0-285e-462d-94ab-15579c782be7 is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,783 - INFO - parsing ../problem_instances/problem_instance.mo_n2.664ec8e4-09d5-41cc-6266-ddb26219366f.json
+2024-12-09 01:07:06,784 - INFO - problem_instance UUID: 664ec8e4-09d5-41cc-6266-ddb26219366f
+2024-12-09 01:07:06,784 - INFO - problem_instance short name: mo_n2
+2024-12-09 01:07:06,784 - INFO - contains 4 associated tasks (Hamiltonians).
+2024-12-09 01:07:06,784 - INFO - task UUID: 00ba4917-d66a-4335-819f-43390dfc9929...
+2024-12-09 01:07:06,784 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:06,784 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:06,784 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:06,785 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,786 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,786 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,786 - INFO - supporting data file UUID: 23aa47ca-9afe-4086-bd97-75de310e033e.
+2024-12-09 01:07:06,786 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz.
+2024-12-09 01:07:06,786 - INFO - assuming fcidump.9_mo_n2-_noncan_0.2_new.23aa47ca-9afe-4086-bd97-75de310e033e.gz is an FCIDUMP file.
+2024-12-09 01:07:06,802 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,802 - INFO - instance_data_object_uuid 23aa47ca-9afe-4086-bd97-75de310e033e is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,802 - INFO - task UUID: b9cc699a-80f8-4280-9731-23dee4d5a6a5...
+2024-12-09 01:07:06,802 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:06,802 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:06,802 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:06,804 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,804 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,804 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,804 - INFO - supporting data file UUID: e10bd99a-435c-41cd-84f1-41bd67890fc7.
+2024-12-09 01:07:06,804 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.gz.
+2024-12-09 01:07:06,804 - INFO - assuming fcidump.10_fecp2+_s0.5_noncan_0.2_new.e10bd99a-435c-41cd-84f1-41bd67890fc7.gz is an FCIDUMP file.
+2024-12-09 01:07:06,820 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,820 - INFO - instance_data_object_uuid e10bd99a-435c-41cd-84f1-41bd67890fc7 is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,820 - INFO - task UUID: dfd78a05-437d-4667-88d7-7e2a3384b816...
+2024-12-09 01:07:06,820 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:06,821 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:06,821 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:06,822 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,823 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,823 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,823 - INFO - supporting data file UUID: b71baf3c-d5f0-4f8d-aead-648ba69a058e.
+2024-12-09 01:07:06,823 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.gz.
+2024-12-09 01:07:06,823 - INFO - assuming fcidump.11_fecp2_s0_noncan_0.2_new.b71baf3c-d5f0-4f8d-aead-648ba69a058e.gz is an FCIDUMP file.
+2024-12-09 01:07:06,838 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,838 - INFO - instance_data_object_uuid b71baf3c-d5f0-4f8d-aead-648ba69a058e is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,838 - INFO - task UUID: 35c1aee4-4ef3-4e18-bc2a-377cf45e8fa1...
+2024-12-09 01:07:06,838 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:06,838 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:06,838 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:06,840 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,840 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,840 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,840 - INFO - supporting data file UUID: 77c12db8-c32e-4f88-8552-9762a0fff763.
+2024-12-09 01:07:06,840 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz.
+2024-12-09 01:07:06,840 - INFO - assuming fcidump.12_mo_n2_noncan_0.2_new.77c12db8-c32e-4f88-8552-9762a0fff763.gz is an FCIDUMP file.
+2024-12-09 01:07:06,855 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,856 - INFO - instance_data_object_uuid 77c12db8-c32e-4f88-8552-9762a0fff763 is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,856 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0011.766ba2da-e72a-4e03-a739-f97269026fc4.json
+2024-12-09 01:07:06,856 - INFO - problem_instance UUID: 766ba2da-e72a-4e03-a739-f97269026fc4
+2024-12-09 01:07:06,856 - INFO - problem_instance short name: planted_solution_0011
+2024-12-09 01:07:06,856 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:06,856 - INFO - task UUID: 0021e256-8e13-42db-839d-e9155e8af82c...
+2024-12-09 01:07:06,857 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,857 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,857 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,857 - INFO - supporting data file UUID: befcf6f0-cfcb-49b7-b661-de48ad8a44c8.
+2024-12-09 01:07:06,857 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz.
+2024-12-09 01:07:06,858 - INFO - assuming fcidump.planted_solution_0011.befcf6f0-cfcb-49b7-b661-de48ad8a44c8.gz is an FCIDUMP file.
+2024-12-09 01:07:06,873 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,873 - INFO - instance_data_object_uuid befcf6f0-cfcb-49b7-b661-de48ad8a44c8 is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,874 - INFO - parsing ../problem_instances/problem_instance.ru_macho.b78a10f2-ce8a-43c0-69ec-4cf666d8e85c.json
+2024-12-09 01:07:06,874 - INFO - problem_instance UUID: b78a10f2-ce8a-43c0-69ec-4cf666d8e85c
+2024-12-09 01:07:06,874 - INFO - problem_instance short name: ru_macho
+2024-12-09 01:07:06,874 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-09 01:07:06,874 - INFO - task UUID: 4357d5bb-ed2b-466a-947b-e868afb81d3d...
+2024-12-09 01:07:06,874 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:06,874 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:06,874 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:06,875 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,876 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,876 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,876 - INFO - supporting data file UUID: 1dc29784-ab7f-45a1-9821-31fea4363d74.
+2024-12-09 01:07:06,876 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz.
+2024-12-09 01:07:06,876 - INFO - assuming fcidump.2_co2_0.2_old.1dc29784-ab7f-45a1-9821-31fea4363d74.gz is an FCIDUMP file.
+2024-12-09 01:07:06,891 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,892 - INFO - instance_data_object_uuid 1dc29784-ab7f-45a1-9821-31fea4363d74 is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,892 - INFO - task UUID: b164af91-a758-445c-8e78-610ffd2ad795...
+2024-12-09 01:07:06,892 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:06,892 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:06,892 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:06,893 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,894 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,894 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,894 - INFO - supporting data file UUID: 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.
+2024-12-09 01:07:06,894 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz.
+2024-12-09 01:07:06,894 - INFO - assuming fcidump.7_melact_0.2_old.5dbed2ac-f9a4-4afe-9b18-f67378a51fb2.gz is an FCIDUMP file.
+2024-12-09 01:07:06,909 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,909 - INFO - instance_data_object_uuid 5dbed2ac-f9a4-4afe-9b18-f67378a51fb2 is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,909 - INFO - task UUID: 28bd4997-c04c-4914-9984-0101713041fe...
+2024-12-09 01:07:06,909 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:06,910 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:06,910 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:06,911 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,911 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,911 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,912 - INFO - supporting data file UUID: 587f69a8-4295-4d6d-811e-0eacfbc5f6dd.
+2024-12-09 01:07:06,912 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz.
+2024-12-09 01:07:06,912 - INFO - assuming fcidump.8_melact_0.2_old.587f69a8-4295-4d6d-811e-0eacfbc5f6dd.gz is an FCIDUMP file.
+2024-12-09 01:07:06,926 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,926 - INFO - instance_data_object_uuid 587f69a8-4295-4d6d-811e-0eacfbc5f6dd is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,926 - INFO - task UUID: dcf2b441-b297-4a89-ae18-5778ec2d674d...
+2024-12-09 01:07:06,926 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:06,927 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:06,927 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:06,928 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,928 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,929 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,929 - INFO - supporting data file UUID: 46aea10c-d57f-4133-9837-3c57d474d9a2.
+2024-12-09 01:07:06,929 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz.
+2024-12-09 01:07:06,929 - INFO - assuming fcidump.0_ru_macho_noncan_0.2_new.46aea10c-d57f-4133-9837-3c57d474d9a2.gz is an FCIDUMP file.
+2024-12-09 01:07:06,944 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,944 - INFO - instance_data_object_uuid 46aea10c-d57f-4133-9837-3c57d474d9a2 is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,944 - INFO - task UUID: 6346b7fe-a4a5-4b10-a79b-706d4339923e...
+2024-12-09 01:07:06,944 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:06,944 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:06,944 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:06,946 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,947 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,947 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,947 - INFO - supporting data file UUID: 496aaf89-2cdf-43cf-8b25-246e915cc8b5.
+2024-12-09 01:07:06,947 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz.
+2024-12-09 01:07:06,947 - INFO - assuming fcidump.1_ru_macho_noncan_0.2_new.496aaf89-2cdf-43cf-8b25-246e915cc8b5.gz is an FCIDUMP file.
+2024-12-09 01:07:06,961 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,961 - INFO - instance_data_object_uuid 496aaf89-2cdf-43cf-8b25-246e915cc8b5 is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,961 - INFO - task UUID: 68db6781-dd54-43c4-b667-7b754c4d5cdb...
+2024-12-09 01:07:06,961 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:06,962 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:06,962 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:06,963 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,963 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,963 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,963 - INFO - supporting data file UUID: 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.
+2024-12-09 01:07:06,963 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz.
+2024-12-09 01:07:06,963 - INFO - assuming fcidump.3_ts_ru_macho_co2_noncan_0.2_new.0d7e4a74-fd11-46e3-ba22-044a7ebc54c7.gz is an FCIDUMP file.
+2024-12-09 01:07:06,977 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,978 - INFO - instance_data_object_uuid 0d7e4a74-fd11-46e3-ba22-044a7ebc54c7 is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,978 - INFO - task UUID: d3ecd428-ee03-4d8b-aa14-af4d935781ed...
+2024-12-09 01:07:06,978 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:06,978 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:06,978 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:06,979 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,980 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,980 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,980 - INFO - supporting data file UUID: e5e63f77-dbaa-431c-a53f-93c0f4c0758d.
+2024-12-09 01:07:06,980 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.4_ts_ru_macho_co2_noncan_0.2_new.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.gz.
+2024-12-09 01:07:06,980 - INFO - assuming fcidump.4_ts_ru_macho_co2_noncan_0.2_new.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.gz is an FCIDUMP file.
+2024-12-09 01:07:06,995 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:06,995 - INFO - instance_data_object_uuid e5e63f77-dbaa-431c-a53f-93c0f4c0758d is already in the feature database.  Skipping it!
+2024-12-09 01:07:06,995 - INFO - task UUID: 89253c8f-0f01-4046-a138-1bada22f0a6a...
+2024-12-09 01:07:06,995 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:06,995 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:06,995 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:06,996 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:06,997 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:06,997 - INFO - number of supporting files: 1
+2024-12-09 01:07:06,997 - INFO - supporting data file UUID: d7bea809-6e34-49f8-8daf-8d728dd18268.
+2024-12-09 01:07:06,997 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz.
+2024-12-09 01:07:06,997 - INFO - assuming fcidump.5_ts_ru_macho_melact_noncan_0.2_new.d7bea809-6e34-49f8-8daf-8d728dd18268.gz is an FCIDUMP file.
+2024-12-09 01:07:07,013 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,014 - INFO - instance_data_object_uuid d7bea809-6e34-49f8-8daf-8d728dd18268 is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,014 - INFO - task UUID: 842d2152-2f91-4dce-b088-7ed26afb2381...
+2024-12-09 01:07:07,014 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:07,014 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:07,014 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:07,015 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,016 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,016 - INFO - number of supporting files: 1
+2024-12-09 01:07:07,016 - INFO - supporting data file UUID: 73ae455f-a729-4fac-a626-5654b03c1ef5.
+2024-12-09 01:07:07,016 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.6_ts_ru_macho_melact_noncan_0.2_new.73ae455f-a729-4fac-a626-5654b03c1ef5.gz.
+2024-12-09 01:07:07,016 - INFO - assuming fcidump.6_ts_ru_macho_melact_noncan_0.2_new.73ae455f-a729-4fac-a626-5654b03c1ef5.gz is an FCIDUMP file.
+2024-12-09 01:07:07,031 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,031 - INFO - instance_data_object_uuid 73ae455f-a729-4fac-a626-5654b03c1ef5 is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,031 - INFO - parsing ../problem_instances/problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json
+2024-12-09 01:07:07,032 - INFO - problem_instance UUID: 13c7144d-047e-4431-8d02-0b1d14c0526b
+2024-12-09 01:07:07,032 - INFO - problem_instance short name: si_h4_0
+2024-12-09 01:07:07,032 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:07,032 - INFO - task UUID: 2eaee11d-c1a0-4d2b-b29b-a38e658572f2...
+2024-12-09 01:07:07,033 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,033 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,033 - INFO - number of supporting files: 2
+2024-12-09 01:07:07,033 - INFO - supporting data file UUID: c37edb04-5163-4d5c-a54e-df5887f0d82e.
+2024-12-09 01:07:07,033 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz.
+2024-12-09 01:07:07,033 - INFO - assuming fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz is an FCIDUMP file.
+2024-12-09 01:07:07,048 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,048 - INFO - instance_data_object_uuid c37edb04-5163-4d5c-a54e-df5887f0d82e is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,048 - INFO - supporting data file UUID: de9aba1e-5c4d-4372-8895-d1495c7af8fa.
+2024-12-09 01:07:07,048 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk.
+2024-12-09 01:07:07,048 - INFO - assuming si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:07,048 - INFO - task UUID: 6ca72d49-425b-43f3-96e7-4067bacd0596...
+2024-12-09 01:07:07,050 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,050 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,050 - INFO - number of supporting files: 2
+2024-12-09 01:07:07,050 - INFO - supporting data file UUID: e709c0b6-d851-47d2-b72a-f4da8479a772.
+2024-12-09 01:07:07,050 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h4_cc-pVTZ.e709c0b6-d851-47d2-b72a-f4da8479a772.gz.
+2024-12-09 01:07:07,050 - INFO - assuming fcidump.si_h4_cc-pVTZ.e709c0b6-d851-47d2-b72a-f4da8479a772.gz is an FCIDUMP file.
+2024-12-09 01:07:07,064 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,064 - INFO - instance_data_object_uuid e709c0b6-d851-47d2-b72a-f4da8479a772 is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,064 - INFO - supporting data file UUID: 10435f0a-a736-4c87-957b-f7a1183b2eca.
+2024-12-09 01:07:07,064 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_h4_cc-pVTZ.10435f0a-a736-4c87-957b-f7a1183b2eca.chk.
+2024-12-09 01:07:07,064 - INFO - assuming si_h4_cc-pVTZ.10435f0a-a736-4c87-957b-f7a1183b2eca.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:07,064 - INFO - parsing ../problem_instances/problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json
+2024-12-09 01:07:07,064 - INFO - problem_instance UUID: 2e61ba35-b6b0-42b5-b3e8-d25bd83145ba
+2024-12-09 01:07:07,064 - INFO - problem_instance short name: p2_0
+2024-12-09 01:07:07,065 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:07,065 - INFO - task UUID: 084acde0-d1c7-4721-aa45-acb4832e0998...
+2024-12-09 01:07:07,066 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,066 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,066 - INFO - number of supporting files: 2
+2024-12-09 01:07:07,066 - INFO - supporting data file UUID: 7702bafa-2620-4d12-8ec6-e8c6246d385a.
+2024-12-09 01:07:07,066 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz.
+2024-12-09 01:07:07,066 - INFO - assuming fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz is an FCIDUMP file.
+2024-12-09 01:07:07,081 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,081 - INFO - instance_data_object_uuid 7702bafa-2620-4d12-8ec6-e8c6246d385a is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,081 - INFO - supporting data file UUID: f08ade09-d3e1-469c-8d7f-3a6b8734e06e.
+2024-12-09 01:07:07,081 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk.
+2024-12-09 01:07:07,081 - INFO - assuming p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:07,081 - INFO - task UUID: e61df0de-0a97-4204-9fb9-3995c30d7999...
+2024-12-09 01:07:07,083 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,083 - INFO - number of orbitals:  118
+2024-12-09 01:07:07,083 - INFO - too many orbitals!  we are only considering max_num_orbitals 105.
+2024-12-09 01:07:07,083 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:07,083 - INFO - moving on ...
+2024-12-09 01:07:07,083 - INFO - task UUID: 23a06c81-be81-4f88-98ab-9e7030c909ef...
+2024-12-09 01:07:07,084 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,084 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,084 - INFO - number of supporting files: 2
+2024-12-09 01:07:07,084 - INFO - supporting data file UUID: 1ffb78a3-162a-43a4-a64c-d1d8fb0bce24.
+2024-12-09 01:07:07,084 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p2_cc-pVTZ.1ffb78a3-162a-43a4-a64c-d1d8fb0bce24.gz.
+2024-12-09 01:07:07,084 - INFO - assuming fcidump.p2_cc-pVTZ.1ffb78a3-162a-43a4-a64c-d1d8fb0bce24.gz is an FCIDUMP file.
+2024-12-09 01:07:07,099 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,100 - INFO - instance_data_object_uuid 1ffb78a3-162a-43a4-a64c-d1d8fb0bce24 is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,100 - INFO - supporting data file UUID: e7286181-b703-42a7-ad54-2d3a3e741d61.
+2024-12-09 01:07:07,100 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p2_cc-pVTZ.e7286181-b703-42a7-ad54-2d3a3e741d61.chk.
+2024-12-09 01:07:07,100 - INFO - assuming p2_cc-pVTZ.e7286181-b703-42a7-ad54-2d3a3e741d61.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:07,100 - INFO - parsing ../problem_instances/problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json
+2024-12-09 01:07:07,100 - INFO - problem_instance UUID: 162f41da-af43-427c-a8bc-ae9fa97ace95
+2024-12-09 01:07:07,100 - INFO - problem_instance short name: O_0
+2024-12-09 01:07:07,100 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:07,100 - INFO - task UUID: 402d5237-16a3-4eb8-8bd4-5dcf2cb14c36...
+2024-12-09 01:07:07,101 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,102 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,102 - INFO - number of supporting files: 2
+2024-12-09 01:07:07,102 - INFO - supporting data file UUID: c3e26bde-f8e2-4e34-a833-9176dc6c5d58.
+2024-12-09 01:07:07,102 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz.
+2024-12-09 01:07:07,102 - INFO - assuming fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz is an FCIDUMP file.
+2024-12-09 01:07:07,116 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,116 - INFO - instance_data_object_uuid c3e26bde-f8e2-4e34-a833-9176dc6c5d58 is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,116 - INFO - supporting data file UUID: ea4019d6-415e-4efd-8627-d973327ce19e.
+2024-12-09 01:07:07,116 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk.
+2024-12-09 01:07:07,116 - INFO - assuming O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:07,116 - INFO - task UUID: b4e88a1e-f05f-4ff7-bd91-b24a5073c6ca...
+2024-12-09 01:07:07,118 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,118 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,118 - INFO - number of supporting files: 2
+2024-12-09 01:07:07,118 - INFO - supporting data file UUID: 31ade416-8bd1-4671-953c-c62f281cd96d.
+2024-12-09 01:07:07,118 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vqz.31ade416-8bd1-4671-953c-c62f281cd96d.gz.
+2024-12-09 01:07:07,118 - INFO - assuming fcidump.O0_vqz.31ade416-8bd1-4671-953c-c62f281cd96d.gz is an FCIDUMP file.
+2024-12-09 01:07:07,133 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,133 - INFO - instance_data_object_uuid 31ade416-8bd1-4671-953c-c62f281cd96d is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,134 - INFO - supporting data file UUID: 2b1cc7fa-5247-4518-8fdb-3e467de4c483.
+2024-12-09 01:07:07,134 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vqz.2b1cc7fa-5247-4518-8fdb-3e467de4c483.chk.
+2024-12-09 01:07:07,134 - INFO - assuming O0_vqz.2b1cc7fa-5247-4518-8fdb-3e467de4c483.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:07,134 - INFO - task UUID: 85a3a8d6-f2c7-458c-bbc3-25fd76d9afc0...
+2024-12-09 01:07:07,135 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,135 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,135 - INFO - number of supporting files: 2
+2024-12-09 01:07:07,135 - INFO - supporting data file UUID: 1661aaae-621a-430d-990a-bcbbbe270dfb.
+2024-12-09 01:07:07,135 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.gz.
+2024-12-09 01:07:07,135 - INFO - assuming fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.gz is an FCIDUMP file.
+2024-12-09 01:07:07,151 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,151 - INFO - instance_data_object_uuid 1661aaae-621a-430d-990a-bcbbbe270dfb is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,151 - INFO - supporting data file UUID: dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.
+2024-12-09 01:07:07,151 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/O0_vtz.dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.chk.
+2024-12-09 01:07:07,151 - INFO - assuming O0_vtz.dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:07,151 - INFO - parsing ../problem_instances/problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json
+2024-12-09 01:07:07,152 - INFO - problem_instance UUID: c1e4c7dd-2dc4-4dd0-889d-fb34f602965a
+2024-12-09 01:07:07,152 - INFO - problem_instance short name: Ti_0
+2024-12-09 01:07:07,152 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:07,152 - INFO - task UUID: ab61c91a-68ea-401f-a3ad-392e83ee802e...
+2024-12-09 01:07:07,153 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,153 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,153 - INFO - number of supporting files: 2
+2024-12-09 01:07:07,153 - INFO - supporting data file UUID: cdae3a0c-d613-4375-ab65-7088244b54ef.
+2024-12-09 01:07:07,153 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti0_vdz.cdae3a0c-d613-4375-ab65-7088244b54ef.gz.
+2024-12-09 01:07:07,153 - INFO - assuming fcidump.Ti0_vdz.cdae3a0c-d613-4375-ab65-7088244b54ef.gz is an FCIDUMP file.
+2024-12-09 01:07:07,167 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,168 - INFO - instance_data_object_uuid cdae3a0c-d613-4375-ab65-7088244b54ef is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,168 - INFO - supporting data file UUID: 83c3df6f-5621-477f-8fad-7bddcb60c363.
+2024-12-09 01:07:07,168 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Ti0_vdz.83c3df6f-5621-477f-8fad-7bddcb60c363.chk.
+2024-12-09 01:07:07,168 - INFO - assuming Ti0_vdz.83c3df6f-5621-477f-8fad-7bddcb60c363.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:07,168 - INFO - task UUID: 0c023ffe-8453-4f5f-b29e-7863589fb191...
+2024-12-09 01:07:07,169 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,169 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,169 - INFO - number of supporting files: 2
+2024-12-09 01:07:07,169 - INFO - supporting data file UUID: 7766bf7c-05db-4294-b125-6f0110aa9407.
+2024-12-09 01:07:07,169 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti0_vtz.7766bf7c-05db-4294-b125-6f0110aa9407.gz.
+2024-12-09 01:07:07,169 - INFO - assuming fcidump.Ti0_vtz.7766bf7c-05db-4294-b125-6f0110aa9407.gz is an FCIDUMP file.
+2024-12-09 01:07:07,184 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,184 - INFO - instance_data_object_uuid 7766bf7c-05db-4294-b125-6f0110aa9407 is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,184 - INFO - supporting data file UUID: 0eb3da83-59f1-46f9-9704-11784014a6c2.
+2024-12-09 01:07:07,184 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Ti0_vtz.0eb3da83-59f1-46f9-9704-11784014a6c2.chk.
+2024-12-09 01:07:07,184 - INFO - assuming Ti0_vtz.0eb3da83-59f1-46f9-9704-11784014a6c2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:07,184 - INFO - parsing ../problem_instances/problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json
+2024-12-09 01:07:07,184 - INFO - problem_instance UUID: 127cfea5-8a7d-45a0-9012-949816a0b8d9
+2024-12-09 01:07:07,184 - INFO - problem_instance short name: n_h3_0
+2024-12-09 01:07:07,184 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:07,184 - INFO - task UUID: 77c3a92c-066c-4043-a4a1-5e8324014d0b...
+2024-12-09 01:07:07,186 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,186 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,186 - INFO - number of supporting files: 2
+2024-12-09 01:07:07,186 - INFO - supporting data file UUID: 9820e181-088a-4b00-8a14-8cafb952ccdd.
+2024-12-09 01:07:07,186 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz.
+2024-12-09 01:07:07,186 - INFO - assuming fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz is an FCIDUMP file.
+2024-12-09 01:07:07,202 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,202 - INFO - instance_data_object_uuid 9820e181-088a-4b00-8a14-8cafb952ccdd is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,202 - INFO - supporting data file UUID: e3cda046-ae0d-47d9-b012-7f1e5f632f71.
+2024-12-09 01:07:07,202 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk.
+2024-12-09 01:07:07,202 - INFO - assuming n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:07,203 - INFO - task UUID: 1094e868-f84e-403b-9b54-50802b1cdb60...
+2024-12-09 01:07:07,204 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,204 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,204 - INFO - number of supporting files: 2
+2024-12-09 01:07:07,204 - INFO - supporting data file UUID: 3b423f54-aa64-4331-a59b-d6c37de1fbb6.
+2024-12-09 01:07:07,204 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n_h3_cc-pVTZ.3b423f54-aa64-4331-a59b-d6c37de1fbb6.gz.
+2024-12-09 01:07:07,204 - INFO - assuming fcidump.n_h3_cc-pVTZ.3b423f54-aa64-4331-a59b-d6c37de1fbb6.gz is an FCIDUMP file.
+2024-12-09 01:07:07,218 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,219 - INFO - instance_data_object_uuid 3b423f54-aa64-4331-a59b-d6c37de1fbb6 is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,219 - INFO - supporting data file UUID: 15125674-abf8-4db2-9db6-9d293b677584.
+2024-12-09 01:07:07,219 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n_h3_cc-pVTZ.15125674-abf8-4db2-9db6-9d293b677584.chk.
+2024-12-09 01:07:07,219 - INFO - assuming n_h3_cc-pVTZ.15125674-abf8-4db2-9db6-9d293b677584.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:07,219 - INFO - parsing ../problem_instances/problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json
+2024-12-09 01:07:07,219 - INFO - problem_instance UUID: 0b91f99e-8de5-415d-a78e-f80e45d621ca
+2024-12-09 01:07:07,219 - INFO - problem_instance short name: TiO_0
+2024-12-09 01:07:07,219 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:07,219 - INFO - task UUID: 84aa9e2d-18e6-4689-9274-28e89ef44080...
+2024-12-09 01:07:07,221 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,221 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,221 - INFO - number of supporting files: 2
+2024-12-09 01:07:07,221 - INFO - supporting data file UUID: 98719f34-8ba8-4557-a9fd-b28a84fe7dd1.
+2024-12-09 01:07:07,221 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.TiO_vdz.98719f34-8ba8-4557-a9fd-b28a84fe7dd1.gz.
+2024-12-09 01:07:07,221 - INFO - assuming fcidump.TiO_vdz.98719f34-8ba8-4557-a9fd-b28a84fe7dd1.gz is an FCIDUMP file.
+2024-12-09 01:07:07,236 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,236 - INFO - instance_data_object_uuid 98719f34-8ba8-4557-a9fd-b28a84fe7dd1 is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,236 - INFO - supporting data file UUID: bee1776c-8031-4f23-a403-4475699e873f.
+2024-12-09 01:07:07,236 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/TiO_vdz.bee1776c-8031-4f23-a403-4475699e873f.chk.
+2024-12-09 01:07:07,236 - INFO - assuming TiO_vdz.bee1776c-8031-4f23-a403-4475699e873f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:07,236 - INFO - parsing ../problem_instances/problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json
+2024-12-09 01:07:07,236 - INFO - problem_instance UUID: e3e78b41-577d-4536-a63f-7e968eeb6493
+2024-12-09 01:07:07,236 - INFO - problem_instance short name: f2_0
+2024-12-09 01:07:07,237 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:07,237 - INFO - task UUID: 94fc2317-29af-43a1-aaec-dade9850ca27...
+2024-12-09 01:07:07,238 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,238 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,238 - INFO - number of supporting files: 2
+2024-12-09 01:07:07,238 - INFO - supporting data file UUID: ac269a87-2bc4-458e-8f4a-64f524c77044.
+2024-12-09 01:07:07,238 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz.
+2024-12-09 01:07:07,238 - INFO - assuming fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz is an FCIDUMP file.
+2024-12-09 01:07:07,253 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,253 - INFO - instance_data_object_uuid ac269a87-2bc4-458e-8f4a-64f524c77044 is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,253 - INFO - supporting data file UUID: 6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.
+2024-12-09 01:07:07,253 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk.
+2024-12-09 01:07:07,253 - INFO - assuming f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:07,253 - INFO - task UUID: fa8e83f2-cec5-4609-9b77-d713608a6b53...
+2024-12-09 01:07:07,254 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,255 - INFO - number of orbitals:  110
+2024-12-09 01:07:07,255 - INFO - too many orbitals!  we are only considering max_num_orbitals 105.
+2024-12-09 01:07:07,255 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:07,255 - INFO - moving on ...
+2024-12-09 01:07:07,255 - INFO - task UUID: 3fb371ad-c738-40ae-b9ae-80e5bce8f2ac...
+2024-12-09 01:07:07,256 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,256 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,256 - INFO - number of supporting files: 2
+2024-12-09 01:07:07,256 - INFO - supporting data file UUID: 3c3967d4-17c1-4947-9465-b9223b01e694.
+2024-12-09 01:07:07,256 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVTZ.3c3967d4-17c1-4947-9465-b9223b01e694.gz.
+2024-12-09 01:07:07,256 - INFO - assuming fcidump.f2_cc-pVTZ.3c3967d4-17c1-4947-9465-b9223b01e694.gz is an FCIDUMP file.
+2024-12-09 01:07:07,271 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,271 - INFO - instance_data_object_uuid 3c3967d4-17c1-4947-9465-b9223b01e694 is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,271 - INFO - supporting data file UUID: 8627efa5-5412-4e91-9cd0-2a582c3c7c20.
+2024-12-09 01:07:07,271 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVTZ.8627efa5-5412-4e91-9cd0-2a582c3c7c20.chk.
+2024-12-09 01:07:07,272 - INFO - assuming f2_cc-pVTZ.8627efa5-5412-4e91-9cd0-2a582c3c7c20.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:07,272 - INFO - parsing ../problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-09 01:07:07,272 - INFO - problem_instance UUID: c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7
+2024-12-09 01:07:07,272 - INFO - problem_instance short name: Sc_1
+2024-12-09 01:07:07,272 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:07,272 - INFO - task UUID: ca6f7678-0952-4fe4-83fe-c4455a682132...
+2024-12-09 01:07:07,273 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,273 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,273 - INFO - number of supporting files: 2
+2024-12-09 01:07:07,273 - INFO - supporting data file UUID: 75228927-fac3-4caf-9e09-1fdfe51098a3.
+2024-12-09 01:07:07,273 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc1_vdz.75228927-fac3-4caf-9e09-1fdfe51098a3.gz.
+2024-12-09 01:07:07,273 - INFO - assuming fcidump.Sc1_vdz.75228927-fac3-4caf-9e09-1fdfe51098a3.gz is an FCIDUMP file.
+2024-12-09 01:07:07,288 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,288 - INFO - instance_data_object_uuid 75228927-fac3-4caf-9e09-1fdfe51098a3 is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,288 - INFO - supporting data file UUID: 5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.
+2024-12-09 01:07:07,288 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Sc1_vdz.5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.chk.
+2024-12-09 01:07:07,288 - INFO - assuming Sc1_vdz.5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:07,288 - INFO - task UUID: 10119019-eea2-45c9-a748-e206780c4235...
+2024-12-09 01:07:07,289 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,290 - INFO - number of orbitals:  135
+2024-12-09 01:07:07,290 - INFO - too many orbitals!  we are only considering max_num_orbitals 105.
+2024-12-09 01:07:07,290 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:07,290 - INFO - moving on ...
+2024-12-09 01:07:07,290 - INFO - task UUID: 78d5e5ba-0b2c-4cfe-92c5-f1c749150015...
+2024-12-09 01:07:07,291 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,291 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,291 - INFO - number of supporting files: 2
+2024-12-09 01:07:07,291 - INFO - supporting data file UUID: adfdddd9-6ebe-4661-8bd8-c8810f117a6a.
+2024-12-09 01:07:07,291 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc1_vtz.adfdddd9-6ebe-4661-8bd8-c8810f117a6a.gz.
+2024-12-09 01:07:07,292 - INFO - assuming fcidump.Sc1_vtz.adfdddd9-6ebe-4661-8bd8-c8810f117a6a.gz is an FCIDUMP file.
+2024-12-09 01:07:07,307 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,307 - INFO - instance_data_object_uuid adfdddd9-6ebe-4661-8bd8-c8810f117a6a is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,307 - INFO - supporting data file UUID: 01a9aae3-1545-469e-8816-eda173836278.
+2024-12-09 01:07:07,307 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Sc1_vtz.01a9aae3-1545-469e-8816-eda173836278.chk.
+2024-12-09 01:07:07,307 - INFO - assuming Sc1_vtz.01a9aae3-1545-469e-8816-eda173836278.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:07,307 - INFO - parsing ../problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-09 01:07:07,307 - INFO - problem_instance UUID: 7437abf0-1394-47ce-9218-d181f1732112
+2024-12-09 01:07:07,307 - INFO - problem_instance short name: ScO_0
+2024-12-09 01:07:07,307 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:07,308 - INFO - task UUID: 9fa4fc3a-b0b9-4eaa-99ee-0469ae5a511d...
+2024-12-09 01:07:07,309 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,309 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,309 - INFO - number of supporting files: 2
+2024-12-09 01:07:07,309 - INFO - supporting data file UUID: 987498ce-5b91-4df6-924c-82d4841c17c2.
+2024-12-09 01:07:07,309 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.ScO_vdz.987498ce-5b91-4df6-924c-82d4841c17c2.gz.
+2024-12-09 01:07:07,309 - INFO - assuming fcidump.ScO_vdz.987498ce-5b91-4df6-924c-82d4841c17c2.gz is an FCIDUMP file.
+2024-12-09 01:07:07,323 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,324 - INFO - instance_data_object_uuid 987498ce-5b91-4df6-924c-82d4841c17c2 is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,324 - INFO - supporting data file UUID: 249d53eb-a925-4b2b-92eb-5a7b05c39069.
+2024-12-09 01:07:07,324 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/ScO_vdz.249d53eb-a925-4b2b-92eb-5a7b05c39069.chk.
+2024-12-09 01:07:07,324 - INFO - assuming ScO_vdz.249d53eb-a925-4b2b-92eb-5a7b05c39069.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:07,324 - INFO - parsing ../problem_instances/problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json
+2024-12-09 01:07:07,324 - INFO - problem_instance UUID: 68f1a091-8652-4095-ba31-56f0e02e27d3
+2024-12-09 01:07:07,324 - INFO - problem_instance short name: si_o_0
+2024-12-09 01:07:07,324 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:07,324 - INFO - task UUID: 88a6b9fd-e159-4059-9ee5-ba718fd624dc...
+2024-12-09 01:07:07,325 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,326 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,326 - INFO - number of supporting files: 2
+2024-12-09 01:07:07,326 - INFO - supporting data file UUID: ab244b36-ab52-4cce-b50a-2b04d8c548e7.
+2024-12-09 01:07:07,326 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz.
+2024-12-09 01:07:07,326 - INFO - assuming fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz is an FCIDUMP file.
+2024-12-09 01:07:07,341 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,342 - INFO - instance_data_object_uuid ab244b36-ab52-4cce-b50a-2b04d8c548e7 is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,342 - INFO - supporting data file UUID: c2098b79-b369-4b4b-be59-d4e3953debbd.
+2024-12-09 01:07:07,342 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk.
+2024-12-09 01:07:07,342 - INFO - assuming si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:07,342 - INFO - task UUID: cca08104-f5f6-407f-9c62-faadc8f29bec...
+2024-12-09 01:07:07,343 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,343 - INFO - number of orbitals:  114
+2024-12-09 01:07:07,343 - INFO - too many orbitals!  we are only considering max_num_orbitals 105.
+2024-12-09 01:07:07,344 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:07,344 - INFO - moving on ...
+2024-12-09 01:07:07,344 - INFO - task UUID: 8aa559b0-3aae-4850-a2d7-14e037ce26c0...
+2024-12-09 01:07:07,345 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,345 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,345 - INFO - number of supporting files: 2
+2024-12-09 01:07:07,345 - INFO - supporting data file UUID: 1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7.
+2024-12-09 01:07:07,345 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVTZ.1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7.gz.
+2024-12-09 01:07:07,345 - INFO - assuming fcidump.si_o_cc-pVTZ.1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7.gz is an FCIDUMP file.
+2024-12-09 01:07:07,360 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,360 - INFO - instance_data_object_uuid 1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7 is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,360 - INFO - supporting data file UUID: b37630a8-c0e0-4a2f-950f-b132623cf31c.
+2024-12-09 01:07:07,360 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si_o_cc-pVTZ.b37630a8-c0e0-4a2f-950f-b132623cf31c.chk.
+2024-12-09 01:07:07,360 - INFO - assuming si_o_cc-pVTZ.b37630a8-c0e0-4a2f-950f-b132623cf31c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:07,360 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0008.b57eb979-5c09-4974-97b4-5862e109a1ae.json
+2024-12-09 01:07:07,360 - INFO - problem_instance UUID: b57eb979-5c09-4974-97b4-5862e109a1ae
+2024-12-09 01:07:07,360 - INFO - problem_instance short name: planted_solution_0008
+2024-12-09 01:07:07,360 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:07,360 - INFO - task UUID: af56de36-35aa-44b9-8eb7-b9c1e8f7d0f3...
+2024-12-09 01:07:07,362 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,362 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,362 - INFO - number of supporting files: 1
+2024-12-09 01:07:07,362 - INFO - supporting data file UUID: 44060124-8f2d-4a91-80a9-5a29f0f4f716.
+2024-12-09 01:07:07,362 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz.
+2024-12-09 01:07:07,362 - INFO - assuming fcidump.planted_solution_0008.44060124-8f2d-4a91-80a9-5a29f0f4f716.gz is an FCIDUMP file.
+2024-12-09 01:07:07,376 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,377 - INFO - instance_data_object_uuid 44060124-8f2d-4a91-80a9-5a29f0f4f716 is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,377 - INFO - parsing ../problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json
+2024-12-09 01:07:07,377 - INFO - problem_instance UUID: 19cada59-64cc-466c-8809-782a4f574dcc
+2024-12-09 01:07:07,377 - INFO - problem_instance short name: be_0
+2024-12-09 01:07:07,377 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:07,377 - INFO - task UUID: 3fb92ecd-bcbc-43dd-9f29-aa56ea646b75...
+2024-12-09 01:07:07,378 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,379 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,379 - INFO - number of supporting files: 2
+2024-12-09 01:07:07,379 - INFO - supporting data file UUID: cc2b3628-dc13-4a95-8765-37211a995068.
+2024-12-09 01:07:07,379 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz.
+2024-12-09 01:07:07,379 - INFO - assuming fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz is an FCIDUMP file.
+2024-12-09 01:07:07,394 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,394 - INFO - instance_data_object_uuid cc2b3628-dc13-4a95-8765-37211a995068 is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,394 - INFO - supporting data file UUID: 79b642b0-4c36-4be3-813f-815ff5d4b99b.
+2024-12-09 01:07:07,394 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk.
+2024-12-09 01:07:07,394 - INFO - assuming be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:07,394 - INFO - task UUID: afdc2f74-eb52-41ae-b72a-30e5a4c07013...
+2024-12-09 01:07:07,396 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,396 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,396 - INFO - number of supporting files: 2
+2024-12-09 01:07:07,396 - INFO - supporting data file UUID: f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.
+2024-12-09 01:07:07,396 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVQZ.f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.gz.
+2024-12-09 01:07:07,396 - INFO - assuming fcidump.be_cc-pVQZ.f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.gz is an FCIDUMP file.
+2024-12-09 01:07:07,411 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,411 - INFO - instance_data_object_uuid f9afcdc1-ce5c-40dd-ae18-0afc933da5bb is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,411 - INFO - supporting data file UUID: 26c5cd51-33c9-4c10-969e-07daa488861d.
+2024-12-09 01:07:07,411 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVQZ.26c5cd51-33c9-4c10-969e-07daa488861d.chk.
+2024-12-09 01:07:07,411 - INFO - assuming be_cc-pVQZ.26c5cd51-33c9-4c10-969e-07daa488861d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:07,411 - INFO - task UUID: 543e2ed4-a12d-495b-a246-1e4d905ad4a3...
+2024-12-09 01:07:07,412 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,412 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,413 - INFO - number of supporting files: 2
+2024-12-09 01:07:07,413 - INFO - supporting data file UUID: fdc83bd0-c9bd-47da-abee-99b743b36494.
+2024-12-09 01:07:07,413 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz.
+2024-12-09 01:07:07,413 - INFO - assuming fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz is an FCIDUMP file.
+2024-12-09 01:07:07,427 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,428 - INFO - instance_data_object_uuid fdc83bd0-c9bd-47da-abee-99b743b36494 is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,428 - INFO - supporting data file UUID: fedfefb8-56ab-4bf5-8607-fe3950fd5962.
+2024-12-09 01:07:07,428 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk.
+2024-12-09 01:07:07,428 - INFO - assuming be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:07,428 - INFO - parsing ../problem_instances/problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json
+2024-12-09 01:07:07,428 - INFO - problem_instance UUID: 6d355019-13aa-41fc-a530-31d5f968ba22
+2024-12-09 01:07:07,428 - INFO - problem_instance short name: li_h_0
+2024-12-09 01:07:07,428 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:07,428 - INFO - task UUID: 92917287-d937-410c-bb70-c1f34224fab7...
+2024-12-09 01:07:07,429 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,430 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,430 - INFO - number of supporting files: 2
+2024-12-09 01:07:07,430 - INFO - supporting data file UUID: 9c6f0876-5690-4391-a98c-0347d111257e.
+2024-12-09 01:07:07,430 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz.
+2024-12-09 01:07:07,430 - INFO - assuming fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz is an FCIDUMP file.
+2024-12-09 01:07:07,444 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,445 - INFO - instance_data_object_uuid 9c6f0876-5690-4391-a98c-0347d111257e is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,445 - INFO - supporting data file UUID: 0be93350-ebd5-4fd0-bbbe-029a7cc7681b.
+2024-12-09 01:07:07,445 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk.
+2024-12-09 01:07:07,445 - INFO - assuming li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:07,445 - INFO - task UUID: 13b4bdcc-1cef-419a-92b1-156febff71d4...
+2024-12-09 01:07:07,446 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,447 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,447 - INFO - number of supporting files: 2
+2024-12-09 01:07:07,447 - INFO - supporting data file UUID: c21d87dd-9338-4498-8ed6-95b0dacd75b1.
+2024-12-09 01:07:07,447 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVQZ.c21d87dd-9338-4498-8ed6-95b0dacd75b1.gz.
+2024-12-09 01:07:07,447 - INFO - assuming fcidump.li_h_cc-pVQZ.c21d87dd-9338-4498-8ed6-95b0dacd75b1.gz is an FCIDUMP file.
+2024-12-09 01:07:07,461 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,462 - INFO - instance_data_object_uuid c21d87dd-9338-4498-8ed6-95b0dacd75b1 is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,462 - INFO - supporting data file UUID: 10693a03-698b-416a-80c0-dd563193c1d4.
+2024-12-09 01:07:07,462 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVQZ.10693a03-698b-416a-80c0-dd563193c1d4.chk.
+2024-12-09 01:07:07,462 - INFO - assuming li_h_cc-pVQZ.10693a03-698b-416a-80c0-dd563193c1d4.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:07,462 - INFO - task UUID: d15db194-aa2d-4de9-8f86-fcffeb82f38b...
+2024-12-09 01:07:07,463 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,464 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,464 - INFO - number of supporting files: 2
+2024-12-09 01:07:07,464 - INFO - supporting data file UUID: 02d12f52-ff42-4adf-99b9-acada93cb96b.
+2024-12-09 01:07:07,464 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.gz.
+2024-12-09 01:07:07,464 - INFO - assuming fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.gz is an FCIDUMP file.
+2024-12-09 01:07:07,478 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,479 - INFO - instance_data_object_uuid 02d12f52-ff42-4adf-99b9-acada93cb96b is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,479 - INFO - supporting data file UUID: 17337d1b-d2a5-4121-bf4a-d7236edd5c05.
+2024-12-09 01:07:07,479 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVTZ.17337d1b-d2a5-4121-bf4a-d7236edd5c05.chk.
+2024-12-09 01:07:07,479 - INFO - assuming li_h_cc-pVTZ.17337d1b-d2a5-4121-bf4a-d7236edd5c05.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:07,479 - INFO - parsing ../problem_instances/problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
+2024-12-09 01:07:07,479 - INFO - problem_instance UUID: a8895776-3583-4884-fbc7-d6f9df21a7ac
+2024-12-09 01:07:07,479 - INFO - problem_instance short name: fe_red
+2024-12-09 01:07:07,479 - INFO - contains 9 associated tasks (Hamiltonians).
+2024-12-09 01:07:07,479 - INFO - task UUID: 4970c526-817f-4c04-8d7e-797526d5948d...
+2024-12-09 01:07:07,479 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:07,479 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:07,479 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:07,481 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,481 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,481 - INFO - number of supporting files: 1
+2024-12-09 01:07:07,481 - INFO - supporting data file UUID: 79e71b3e-6364-4972-b4b3-07841fa8ba97.
+2024-12-09 01:07:07,481 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.gz.
+2024-12-09 01:07:07,481 - INFO - assuming fcidump.50_6acme_0.2_old.79e71b3e-6364-4972-b4b3-07841fa8ba97.gz is an FCIDUMP file.
+2024-12-09 01:07:07,496 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,496 - INFO - instance_data_object_uuid 79e71b3e-6364-4972-b4b3-07841fa8ba97 is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,496 - INFO - task UUID: d27fb590-4e90-4d5a-bdb8-37fbf22f528b...
+2024-12-09 01:07:07,496 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:07,496 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:07,496 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:07,498 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,498 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,498 - INFO - number of supporting files: 1
+2024-12-09 01:07:07,498 - INFO - supporting data file UUID: e8f72c80-2fde-4bdc-ac1e-07220942f1c2.
+2024-12-09 01:07:07,498 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.51_6acme_0.2_old.e8f72c80-2fde-4bdc-ac1e-07220942f1c2.gz.
+2024-12-09 01:07:07,499 - INFO - assuming fcidump.51_6acme_0.2_old.e8f72c80-2fde-4bdc-ac1e-07220942f1c2.gz is an FCIDUMP file.
+2024-12-09 01:07:07,513 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,513 - INFO - instance_data_object_uuid e8f72c80-2fde-4bdc-ac1e-07220942f1c2 is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,513 - INFO - task UUID: a7cd2501-2f67-4fcd-b428-f6620f3596fe...
+2024-12-09 01:07:07,513 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:07,514 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:07,514 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:07,515 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,515 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,515 - INFO - number of supporting files: 1
+2024-12-09 01:07:07,516 - INFO - supporting data file UUID: 4854c3ff-b3ce-462b-ab8e-0b132cd880d0.
+2024-12-09 01:07:07,516 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.52_6acme_0.2_old.4854c3ff-b3ce-462b-ab8e-0b132cd880d0.gz.
+2024-12-09 01:07:07,516 - INFO - assuming fcidump.52_6acme_0.2_old.4854c3ff-b3ce-462b-ab8e-0b132cd880d0.gz is an FCIDUMP file.
+2024-12-09 01:07:07,530 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,530 - INFO - instance_data_object_uuid 4854c3ff-b3ce-462b-ab8e-0b132cd880d0 is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,530 - INFO - task UUID: d3bcc63c-57ad-4346-8290-e36447186440...
+2024-12-09 01:07:07,530 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:07,531 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:07,531 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:07,532 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,532 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,533 - INFO - number of supporting files: 1
+2024-12-09 01:07:07,533 - INFO - supporting data file UUID: 379a0693-4ac3-4ff0-be33-7be3f6cad84f.
+2024-12-09 01:07:07,533 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.gz.
+2024-12-09 01:07:07,533 - INFO - assuming fcidump.53_ts56_0.2_old.379a0693-4ac3-4ff0-be33-7be3f6cad84f.gz is an FCIDUMP file.
+2024-12-09 01:07:07,547 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,548 - INFO - instance_data_object_uuid 379a0693-4ac3-4ff0-be33-7be3f6cad84f is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,548 - INFO - task UUID: 41907f9f-923d-49e3-80a9-519962110ae7...
+2024-12-09 01:07:07,548 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:07,548 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:07,548 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:07,549 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,550 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,550 - INFO - number of supporting files: 1
+2024-12-09 01:07:07,550 - INFO - supporting data file UUID: 22ab7092-61bb-401f-ac43-912ec10ea48b.
+2024-12-09 01:07:07,550 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.54_ts56_0.2_old.22ab7092-61bb-401f-ac43-912ec10ea48b.gz.
+2024-12-09 01:07:07,550 - INFO - assuming fcidump.54_ts56_0.2_old.22ab7092-61bb-401f-ac43-912ec10ea48b.gz is an FCIDUMP file.
+2024-12-09 01:07:07,565 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,565 - INFO - instance_data_object_uuid 22ab7092-61bb-401f-ac43-912ec10ea48b is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,565 - INFO - task UUID: ad9ceeaf-d7be-46b7-95a9-15bfd33f5022...
+2024-12-09 01:07:07,565 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:07,565 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:07,565 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:07,567 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,567 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,567 - INFO - number of supporting files: 1
+2024-12-09 01:07:07,567 - INFO - supporting data file UUID: 8a8780b0-a0ba-4b7e-9847-589302123e86.
+2024-12-09 01:07:07,567 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.55_ts56_0.2_old.8a8780b0-a0ba-4b7e-9847-589302123e86.gz.
+2024-12-09 01:07:07,567 - INFO - assuming fcidump.55_ts56_0.2_old.8a8780b0-a0ba-4b7e-9847-589302123e86.gz is an FCIDUMP file.
+2024-12-09 01:07:07,582 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,583 - INFO - instance_data_object_uuid 8a8780b0-a0ba-4b7e-9847-589302123e86 is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,583 - INFO - task UUID: adecdd92-73c7-416d-90da-b7a3da7ed50b...
+2024-12-09 01:07:07,583 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:07,583 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:07,583 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:07,584 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,585 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,585 - INFO - number of supporting files: 1
+2024-12-09 01:07:07,585 - INFO - supporting data file UUID: e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.
+2024-12-09 01:07:07,585 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.gz.
+2024-12-09 01:07:07,585 - INFO - assuming fcidump.56_5_0.2_old.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.gz is an FCIDUMP file.
+2024-12-09 01:07:07,600 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,600 - INFO - instance_data_object_uuid e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,600 - INFO - task UUID: 03c70feb-49b8-4113-831a-05e3ae55c66b...
+2024-12-09 01:07:07,600 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:07,601 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:07,601 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:07,602 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,603 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,603 - INFO - number of supporting files: 1
+2024-12-09 01:07:07,603 - INFO - supporting data file UUID: eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.
+2024-12-09 01:07:07,603 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.57_5_0.2_old.eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.gz.
+2024-12-09 01:07:07,603 - INFO - assuming fcidump.57_5_0.2_old.eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.gz is an FCIDUMP file.
+2024-12-09 01:07:07,617 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,618 - INFO - instance_data_object_uuid eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047 is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,618 - INFO - task UUID: 0e936335-6370-4587-92f0-02eafaf650ed...
+2024-12-09 01:07:07,618 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:07,618 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:07,618 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:07,619 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,620 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,620 - INFO - number of supporting files: 1
+2024-12-09 01:07:07,620 - INFO - supporting data file UUID: 5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.
+2024-12-09 01:07:07,620 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.58_5_0.2_old.5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.gz.
+2024-12-09 01:07:07,620 - INFO - assuming fcidump.58_5_0.2_old.5f3178b5-0ad3-469a-ae08-e9ecdc637ed3.gz is an FCIDUMP file.
+2024-12-09 01:07:07,635 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,635 - INFO - instance_data_object_uuid 5f3178b5-0ad3-469a-ae08-e9ecdc637ed3 is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,635 - INFO - parsing ../problem_instances/problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json
+2024-12-09 01:07:07,635 - INFO - problem_instance UUID: 9bd9cde6-6daa-441a-984e-ae1c1c051e91
+2024-12-09 01:07:07,635 - INFO - problem_instance short name: n2_0
+2024-12-09 01:07:07,635 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:07,635 - INFO - task UUID: b9c35349-927d-47d5-8e0c-e054bbf4e4e0...
+2024-12-09 01:07:07,637 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,637 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,637 - INFO - number of supporting files: 2
+2024-12-09 01:07:07,637 - INFO - supporting data file UUID: 60c52c22-d27a-4544-8b9c-6022507611f9.
+2024-12-09 01:07:07,637 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz.
+2024-12-09 01:07:07,637 - INFO - assuming fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz is an FCIDUMP file.
+2024-12-09 01:07:07,652 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,652 - INFO - instance_data_object_uuid 60c52c22-d27a-4544-8b9c-6022507611f9 is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,652 - INFO - supporting data file UUID: a107e4ce-0b43-437a-8c59-c2c249d1798d.
+2024-12-09 01:07:07,652 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk.
+2024-12-09 01:07:07,652 - INFO - assuming n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:07,652 - INFO - task UUID: 9eed79e4-b195-4474-b280-fe9166a7a241...
+2024-12-09 01:07:07,653 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,653 - INFO - number of orbitals:  110
+2024-12-09 01:07:07,653 - INFO - too many orbitals!  we are only considering max_num_orbitals 105.
+2024-12-09 01:07:07,654 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:07,654 - INFO - moving on ...
+2024-12-09 01:07:07,654 - INFO - task UUID: 666185aa-b65d-4f73-8846-ae9693388d9d...
+2024-12-09 01:07:07,655 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,655 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,655 - INFO - number of supporting files: 2
+2024-12-09 01:07:07,655 - INFO - supporting data file UUID: 48512c28-04a3-4e3b-b6b2-3e4b654c1887.
+2024-12-09 01:07:07,655 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVTZ.48512c28-04a3-4e3b-b6b2-3e4b654c1887.gz.
+2024-12-09 01:07:07,655 - INFO - assuming fcidump.n2_cc-pVTZ.48512c28-04a3-4e3b-b6b2-3e4b654c1887.gz is an FCIDUMP file.
+2024-12-09 01:07:07,673 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,673 - INFO - instance_data_object_uuid 48512c28-04a3-4e3b-b6b2-3e4b654c1887 is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,673 - INFO - supporting data file UUID: 5235f91b-19a0-4122-b54f-99051ccf0480.
+2024-12-09 01:07:07,673 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVTZ.5235f91b-19a0-4122-b54f-99051ccf0480.chk.
+2024-12-09 01:07:07,673 - INFO - assuming n2_cc-pVTZ.5235f91b-19a0-4122-b54f-99051ccf0480.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:07,674 - INFO - parsing ../problem_instances/problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json
+2024-12-09 01:07:07,674 - INFO - problem_instance UUID: 55d0ed82-0560-4448-8459-c2ba00654d9d
+2024-12-09 01:07:07,674 - INFO - problem_instance short name: FeO_0
+2024-12-09 01:07:07,674 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:07,674 - INFO - task UUID: b8344eb5-f574-4198-b917-8312240ba288...
+2024-12-09 01:07:07,675 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,675 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,675 - INFO - number of supporting files: 2
+2024-12-09 01:07:07,675 - INFO - supporting data file UUID: 3f1777dc-c493-4aa7-b3d1-6271d9bed459.
+2024-12-09 01:07:07,675 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.FeO_vdz.3f1777dc-c493-4aa7-b3d1-6271d9bed459.gz.
+2024-12-09 01:07:07,675 - INFO - assuming fcidump.FeO_vdz.3f1777dc-c493-4aa7-b3d1-6271d9bed459.gz is an FCIDUMP file.
+2024-12-09 01:07:07,690 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,690 - INFO - instance_data_object_uuid 3f1777dc-c493-4aa7-b3d1-6271d9bed459 is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,690 - INFO - supporting data file UUID: 8bb3298d-0a60-4249-bfc5-94f399fbd522.
+2024-12-09 01:07:07,690 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/FeO_vdz.8bb3298d-0a60-4249-bfc5-94f399fbd522.chk.
+2024-12-09 01:07:07,690 - INFO - assuming FeO_vdz.8bb3298d-0a60-4249-bfc5-94f399fbd522.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:07,690 - INFO - parsing ../problem_instances/problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json
+2024-12-09 01:07:07,691 - INFO - problem_instance UUID: 1d0b8322-24b3-407a-8246-07444bb020be
+2024-12-09 01:07:07,691 - INFO - problem_instance short name: s_o2_0
+2024-12-09 01:07:07,691 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:07,691 - INFO - task UUID: c7cd47fa-1bbd-4859-a0c8-3fd5c287c6db...
+2024-12-09 01:07:07,692 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,692 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,692 - INFO - number of supporting files: 2
+2024-12-09 01:07:07,692 - INFO - supporting data file UUID: 42f8e26e-4707-41e4-8b0a-c099a8a4145c.
+2024-12-09 01:07:07,692 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.s_o2_cc-pVDZ.42f8e26e-4707-41e4-8b0a-c099a8a4145c.gz.
+2024-12-09 01:07:07,692 - INFO - assuming fcidump.s_o2_cc-pVDZ.42f8e26e-4707-41e4-8b0a-c099a8a4145c.gz is an FCIDUMP file.
+2024-12-09 01:07:07,707 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,707 - INFO - instance_data_object_uuid 42f8e26e-4707-41e4-8b0a-c099a8a4145c is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,708 - INFO - supporting data file UUID: 8fff4715-cce7-4f70-8fda-582dc3ce714f.
+2024-12-09 01:07:07,708 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/s_o2_cc-pVDZ.8fff4715-cce7-4f70-8fda-582dc3ce714f.chk.
+2024-12-09 01:07:07,708 - INFO - assuming s_o2_cc-pVDZ.8fff4715-cce7-4f70-8fda-582dc3ce714f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:07,708 - INFO - task UUID: 84243fc5-4284-4393-bb1d-b73bf600eb26...
+2024-12-09 01:07:07,709 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,709 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,709 - INFO - number of supporting files: 2
+2024-12-09 01:07:07,709 - INFO - supporting data file UUID: 189ad642-9d0f-4d5a-a1b3-1160f515ebf4.
+2024-12-09 01:07:07,709 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.s_o2_cc-pVTZ.189ad642-9d0f-4d5a-a1b3-1160f515ebf4.gz.
+2024-12-09 01:07:07,709 - INFO - assuming fcidump.s_o2_cc-pVTZ.189ad642-9d0f-4d5a-a1b3-1160f515ebf4.gz is an FCIDUMP file.
+2024-12-09 01:07:07,724 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,724 - INFO - instance_data_object_uuid 189ad642-9d0f-4d5a-a1b3-1160f515ebf4 is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,724 - INFO - supporting data file UUID: f97e0487-8e45-4652-9e7f-911e68fa341b.
+2024-12-09 01:07:07,725 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/s_o2_cc-pVTZ.f97e0487-8e45-4652-9e7f-911e68fa341b.chk.
+2024-12-09 01:07:07,725 - INFO - assuming s_o2_cc-pVTZ.f97e0487-8e45-4652-9e7f-911e68fa341b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:07,725 - INFO - parsing ../problem_instances/problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json
+2024-12-09 01:07:07,725 - INFO - problem_instance UUID: 25fd617b-8e7f-4422-9e97-cc3f6b0d3876
+2024-12-09 01:07:07,725 - INFO - problem_instance short name: h2_c_o_0
+2024-12-09 01:07:07,725 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:07,725 - INFO - task UUID: d58cb72b-e144-4164-aec0-309aaef6394c...
+2024-12-09 01:07:07,726 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,726 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,726 - INFO - number of supporting files: 2
+2024-12-09 01:07:07,726 - INFO - supporting data file UUID: d3d8851e-f3df-490c-975a-467933bd9fa1.
+2024-12-09 01:07:07,726 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz.
+2024-12-09 01:07:07,727 - INFO - assuming fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz is an FCIDUMP file.
+2024-12-09 01:07:07,741 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,742 - INFO - instance_data_object_uuid d3d8851e-f3df-490c-975a-467933bd9fa1 is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,742 - INFO - supporting data file UUID: 25a78420-0b29-4de5-acdc-104aa0f0b9fb.
+2024-12-09 01:07:07,742 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk.
+2024-12-09 01:07:07,742 - INFO - assuming h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:07,742 - INFO - task UUID: ed09e1bf-40f3-4bf0-b9c7-7bb1990c5cae...
+2024-12-09 01:07:07,744 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,744 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,744 - INFO - number of supporting files: 2
+2024-12-09 01:07:07,744 - INFO - supporting data file UUID: f1c78add-0e23-423a-bb96-f1370626aa47.
+2024-12-09 01:07:07,745 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_c_o_cc-pVTZ.f1c78add-0e23-423a-bb96-f1370626aa47.gz.
+2024-12-09 01:07:07,745 - INFO - assuming fcidump.h2_c_o_cc-pVTZ.f1c78add-0e23-423a-bb96-f1370626aa47.gz is an FCIDUMP file.
+2024-12-09 01:07:07,765 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,766 - INFO - instance_data_object_uuid f1c78add-0e23-423a-bb96-f1370626aa47 is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,766 - INFO - supporting data file UUID: 30bd24e2-947b-4917-89bb-8bdb17406ff5.
+2024-12-09 01:07:07,766 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h2_c_o_cc-pVTZ.30bd24e2-947b-4917-89bb-8bdb17406ff5.chk.
+2024-12-09 01:07:07,766 - INFO - assuming h2_c_o_cc-pVTZ.30bd24e2-947b-4917-89bb-8bdb17406ff5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:07,766 - INFO - parsing ../problem_instances/problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json
+2024-12-09 01:07:07,766 - INFO - problem_instance UUID: 886ad5bf-d487-48c8-b08c-c9f82b84ed5d
+2024-12-09 01:07:07,766 - INFO - problem_instance short name: CuO_0
+2024-12-09 01:07:07,766 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:07,766 - INFO - task UUID: 37e1f17b-384d-423d-860b-c75b9dcff951...
+2024-12-09 01:07:07,768 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,768 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,769 - INFO - number of supporting files: 2
+2024-12-09 01:07:07,769 - INFO - supporting data file UUID: da86aaff-3ca6-4d32-8da2-e1acfe6c31ab.
+2024-12-09 01:07:07,769 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.CuO_vdz.da86aaff-3ca6-4d32-8da2-e1acfe6c31ab.gz.
+2024-12-09 01:07:07,769 - INFO - assuming fcidump.CuO_vdz.da86aaff-3ca6-4d32-8da2-e1acfe6c31ab.gz is an FCIDUMP file.
+2024-12-09 01:07:07,787 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,787 - INFO - instance_data_object_uuid da86aaff-3ca6-4d32-8da2-e1acfe6c31ab is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,787 - INFO - supporting data file UUID: c4e62caf-cab0-444f-88f2-ce58f87079f2.
+2024-12-09 01:07:07,787 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/CuO_vdz.c4e62caf-cab0-444f-88f2-ce58f87079f2.chk.
+2024-12-09 01:07:07,787 - INFO - assuming CuO_vdz.c4e62caf-cab0-444f-88f2-ce58f87079f2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:07,787 - INFO - parsing ../problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json
+2024-12-09 01:07:07,788 - INFO - problem_instance UUID: 7437abf0-1394-47ce-9218-d181f1732112
+2024-12-09 01:07:07,788 - INFO - problem_instance short name: ScO_0
+2024-12-09 01:07:07,788 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:07,788 - INFO - task UUID: 9fa4fc3a-b0b9-4eaa-99ee-0469ae5a511d...
+2024-12-09 01:07:07,789 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,789 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,789 - INFO - number of supporting files: 2
+2024-12-09 01:07:07,789 - INFO - supporting data file UUID: 987498ce-5b91-4df6-924c-82d4841c17c2.
+2024-12-09 01:07:07,789 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.ScO_vdz.987498ce-5b91-4df6-924c-82d4841c17c2.gz.
+2024-12-09 01:07:07,789 - INFO - assuming fcidump.ScO_vdz.987498ce-5b91-4df6-924c-82d4841c17c2.gz is an FCIDUMP file.
+2024-12-09 01:07:07,804 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,804 - INFO - instance_data_object_uuid 987498ce-5b91-4df6-924c-82d4841c17c2 is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,804 - INFO - supporting data file UUID: 249d53eb-a925-4b2b-92eb-5a7b05c39069.
+2024-12-09 01:07:07,804 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/ScO_vdz.249d53eb-a925-4b2b-92eb-5a7b05c39069.chk.
+2024-12-09 01:07:07,805 - INFO - assuming ScO_vdz.249d53eb-a925-4b2b-92eb-5a7b05c39069.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:07,805 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0003.a37c86c0-1937-4f05-83ab-08a5fd104b7e.json
+2024-12-09 01:07:07,805 - INFO - problem_instance UUID: a37c86c0-1937-4f05-83ab-08a5fd104b7e
+2024-12-09 01:07:07,805 - INFO - problem_instance short name: planted_solution_0003
+2024-12-09 01:07:07,805 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:07,805 - INFO - task UUID: 472bbfb1-c081-4df6-b966-32ce1194ab8c...
+2024-12-09 01:07:07,806 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,806 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,806 - INFO - number of supporting files: 1
+2024-12-09 01:07:07,806 - INFO - supporting data file UUID: efddd28a-383d-4929-9335-22e54ba2ffbe.
+2024-12-09 01:07:07,806 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz.
+2024-12-09 01:07:07,806 - INFO - assuming fcidump.planted_solution_0003.efddd28a-383d-4929-9335-22e54ba2ffbe.gz is an FCIDUMP file.
+2024-12-09 01:07:07,821 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,821 - INFO - instance_data_object_uuid efddd28a-383d-4929-9335-22e54ba2ffbe is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,822 - INFO - parsing ../problem_instances/problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json
+2024-12-09 01:07:07,822 - INFO - problem_instance UUID: 55d0ed82-0560-4448-8459-c2ba00654d9d
+2024-12-09 01:07:07,822 - INFO - problem_instance short name: FeO_0
+2024-12-09 01:07:07,822 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:07,822 - INFO - task UUID: b8344eb5-f574-4198-b917-8312240ba288...
+2024-12-09 01:07:07,823 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,823 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,823 - INFO - number of supporting files: 2
+2024-12-09 01:07:07,823 - INFO - supporting data file UUID: 3f1777dc-c493-4aa7-b3d1-6271d9bed459.
+2024-12-09 01:07:07,823 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.FeO_vdz.3f1777dc-c493-4aa7-b3d1-6271d9bed459.gz.
+2024-12-09 01:07:07,823 - INFO - assuming fcidump.FeO_vdz.3f1777dc-c493-4aa7-b3d1-6271d9bed459.gz is an FCIDUMP file.
+2024-12-09 01:07:07,838 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,839 - INFO - instance_data_object_uuid 3f1777dc-c493-4aa7-b3d1-6271d9bed459 is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,839 - INFO - supporting data file UUID: 8bb3298d-0a60-4249-bfc5-94f399fbd522.
+2024-12-09 01:07:07,839 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/FeO_vdz.8bb3298d-0a60-4249-bfc5-94f399fbd522.chk.
+2024-12-09 01:07:07,839 - INFO - assuming FeO_vdz.8bb3298d-0a60-4249-bfc5-94f399fbd522.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:07,839 - INFO - parsing ../problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
+2024-12-09 01:07:07,840 - INFO - problem_instance UUID: dc8bdc56-5ebd-4996-6b81-81b1a06d8c76
+2024-12-09 01:07:07,840 - INFO - problem_instance short name: blue_dimer
+2024-12-09 01:07:07,840 - INFO - contains 12 associated tasks (Hamiltonians).
+2024-12-09 01:07:07,840 - INFO - task UUID: 9da97ef6-4bad-4c82-8576-9b8e539a7ba8...
+2024-12-09 01:07:07,840 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:07,840 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:07,840 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:07,841 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,842 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,842 - INFO - number of supporting files: 1
+2024-12-09 01:07:07,842 - INFO - supporting data file UUID: 46967cfc-d867-40e8-bef0-9655c46cef29.
+2024-12-09 01:07:07,842 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz.
+2024-12-09 01:07:07,842 - INFO - assuming fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz is an FCIDUMP file.
+2024-12-09 01:07:07,858 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,858 - INFO - instance_data_object_uuid 46967cfc-d867-40e8-bef0-9655c46cef29 is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,858 - INFO - task UUID: f20db1b1-86e3-4ddf-96ff-a6d37f331935...
+2024-12-09 01:07:07,858 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:07,858 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:07,858 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:07,860 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,861 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,861 - INFO - number of supporting files: 1
+2024-12-09 01:07:07,861 - INFO - supporting data file UUID: 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.
+2024-12-09 01:07:07,861 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz.
+2024-12-09 01:07:07,861 - INFO - assuming fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz is an FCIDUMP file.
+2024-12-09 01:07:07,876 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,877 - INFO - instance_data_object_uuid 85d9d818-501e-4a0e-8fd8-c216ab5e3cb5 is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,877 - INFO - task UUID: 742be33c-0982-4b06-b324-1d86242e28d9...
+2024-12-09 01:07:07,877 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:07,877 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:07,877 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:07,878 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,879 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,879 - INFO - number of supporting files: 1
+2024-12-09 01:07:07,879 - INFO - supporting data file UUID: 7db0f859-073f-46af-9325-016a67229a4b.
+2024-12-09 01:07:07,879 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz.
+2024-12-09 01:07:07,879 - INFO - assuming fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz is an FCIDUMP file.
+2024-12-09 01:07:07,894 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,894 - INFO - instance_data_object_uuid 7db0f859-073f-46af-9325-016a67229a4b is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,894 - INFO - task UUID: 3b49563d-948a-4ecb-84a0-d3c0c2c0d217...
+2024-12-09 01:07:07,894 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:07,894 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:07,894 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:07,896 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,896 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,896 - INFO - number of supporting files: 1
+2024-12-09 01:07:07,896 - INFO - supporting data file UUID: 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.
+2024-12-09 01:07:07,896 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz.
+2024-12-09 01:07:07,896 - INFO - assuming fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz is an FCIDUMP file.
+2024-12-09 01:07:07,911 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,911 - INFO - instance_data_object_uuid 2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,911 - INFO - task UUID: 950da653-13ce-4cd7-95d8-5045ab03d4bc...
+2024-12-09 01:07:07,912 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:07,912 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:07,912 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:07,913 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,914 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,914 - INFO - number of supporting files: 1
+2024-12-09 01:07:07,914 - INFO - supporting data file UUID: a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.
+2024-12-09 01:07:07,914 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz.
+2024-12-09 01:07:07,914 - INFO - assuming fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz is an FCIDUMP file.
+2024-12-09 01:07:07,928 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,929 - INFO - instance_data_object_uuid a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,929 - INFO - task UUID: 13821f5c-78a6-485c-9006-a17a234cde9f...
+2024-12-09 01:07:07,929 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:07,929 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:07,929 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:07,930 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,931 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,931 - INFO - number of supporting files: 1
+2024-12-09 01:07:07,931 - INFO - supporting data file UUID: d9707874-28d5-48b6-824e-a2e6c8753437.
+2024-12-09 01:07:07,931 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz.
+2024-12-09 01:07:07,931 - INFO - assuming fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz is an FCIDUMP file.
+2024-12-09 01:07:07,946 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,946 - INFO - instance_data_object_uuid d9707874-28d5-48b6-824e-a2e6c8753437 is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,946 - INFO - task UUID: 765594e5-44ac-41a2-89a7-f2ac03536379...
+2024-12-09 01:07:07,946 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:07,946 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:07,946 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:07,948 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,948 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,948 - INFO - number of supporting files: 1
+2024-12-09 01:07:07,948 - INFO - supporting data file UUID: 727ab190-e399-4bb6-a9b3-20ae57789bac.
+2024-12-09 01:07:07,948 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz.
+2024-12-09 01:07:07,948 - INFO - assuming fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz is an FCIDUMP file.
+2024-12-09 01:07:07,963 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,964 - INFO - instance_data_object_uuid 727ab190-e399-4bb6-a9b3-20ae57789bac is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,964 - INFO - task UUID: 858b9683-fc6c-4ebe-8c33-27f0d848f24f...
+2024-12-09 01:07:07,964 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:07,964 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:07,964 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:07,965 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,966 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,966 - INFO - number of supporting files: 1
+2024-12-09 01:07:07,966 - INFO - supporting data file UUID: e986eb83-6b9d-439e-85ca-a9b931eef4a2.
+2024-12-09 01:07:07,966 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz.
+2024-12-09 01:07:07,966 - INFO - assuming fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz is an FCIDUMP file.
+2024-12-09 01:07:07,981 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,982 - INFO - instance_data_object_uuid e986eb83-6b9d-439e-85ca-a9b931eef4a2 is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,982 - INFO - task UUID: 1a013e9f-7eab-4a1b-b486-1d9e2d99e754...
+2024-12-09 01:07:07,982 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:07,982 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:07,982 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:07,983 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:07,984 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:07,984 - INFO - number of supporting files: 1
+2024-12-09 01:07:07,984 - INFO - supporting data file UUID: 6bf3207c-664b-4ed3-8e74-82b42e277234.
+2024-12-09 01:07:07,984 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz.
+2024-12-09 01:07:07,984 - INFO - assuming fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz is an FCIDUMP file.
+2024-12-09 01:07:07,998 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:07,999 - INFO - instance_data_object_uuid 6bf3207c-664b-4ed3-8e74-82b42e277234 is already in the feature database.  Skipping it!
+2024-12-09 01:07:07,999 - INFO - task UUID: 001a0d11-165a-49c5-a334-643023029f40...
+2024-12-09 01:07:07,999 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:07,999 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:07,999 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:08,000 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:08,001 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:08,001 - INFO - number of supporting files: 1
+2024-12-09 01:07:08,001 - INFO - supporting data file UUID: fb3ecfad-6450-423e-aa58-d5cddab6f0f6.
+2024-12-09 01:07:08,001 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz.
+2024-12-09 01:07:08,001 - INFO - assuming fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz is an FCIDUMP file.
+2024-12-09 01:07:08,016 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:08,016 - INFO - instance_data_object_uuid fb3ecfad-6450-423e-aa58-d5cddab6f0f6 is already in the feature database.  Skipping it!
+2024-12-09 01:07:08,016 - INFO - task UUID: 1c9508e3-b9fe-44f1-ae58-c6339ef43f47...
+2024-12-09 01:07:08,016 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:08,016 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:08,016 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:08,018 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:08,018 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:08,018 - INFO - number of supporting files: 1
+2024-12-09 01:07:08,018 - INFO - supporting data file UUID: dc406285-bac1-4b99-afbf-06728b7d699b.
+2024-12-09 01:07:08,018 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz.
+2024-12-09 01:07:08,018 - INFO - assuming fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz is an FCIDUMP file.
+2024-12-09 01:07:08,033 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:08,034 - INFO - instance_data_object_uuid dc406285-bac1-4b99-afbf-06728b7d699b is already in the feature database.  Skipping it!
+2024-12-09 01:07:08,034 - INFO - task UUID: 6713517a-ab65-4381-aae1-0839dcd6c1a0...
+2024-12-09 01:07:08,034 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:08,034 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:08,034 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:08,035 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:08,036 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:08,036 - INFO - number of supporting files: 1
+2024-12-09 01:07:08,036 - INFO - supporting data file UUID: af9d6a83-7898-4c13-80eb-a83a533ebf2d.
+2024-12-09 01:07:08,036 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz.
+2024-12-09 01:07:08,036 - INFO - assuming fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz is an FCIDUMP file.
+2024-12-09 01:07:08,051 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:08,051 - INFO - instance_data_object_uuid af9d6a83-7898-4c13-80eb-a83a533ebf2d is already in the feature database.  Skipping it!
+2024-12-09 01:07:08,051 - INFO - parsing ../problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json
+2024-12-09 01:07:08,052 - INFO - problem_instance UUID: e2212cdf-adef-454a-b218-05041d723c55
+2024-12-09 01:07:08,052 - INFO - problem_instance short name: MnO_0
+2024-12-09 01:07:08,052 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:08,052 - INFO - task UUID: f0ee8150-86e2-4f9e-ae35-95af38f3c69e...
+2024-12-09 01:07:08,053 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:08,053 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:08,053 - INFO - number of supporting files: 2
+2024-12-09 01:07:08,053 - INFO - supporting data file UUID: 55355f72-52f0-427d-b5ac-3b41666ca5fb.
+2024-12-09 01:07:08,053 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.MnO_vdz.55355f72-52f0-427d-b5ac-3b41666ca5fb.gz.
+2024-12-09 01:07:08,053 - INFO - assuming fcidump.MnO_vdz.55355f72-52f0-427d-b5ac-3b41666ca5fb.gz is an FCIDUMP file.
+2024-12-09 01:07:08,068 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:08,068 - INFO - instance_data_object_uuid 55355f72-52f0-427d-b5ac-3b41666ca5fb is already in the feature database.  Skipping it!
+2024-12-09 01:07:08,068 - INFO - supporting data file UUID: fcdc3853-9542-4586-a0bc-9ec19df6a63a.
+2024-12-09 01:07:08,068 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/MnO_vdz.fcdc3853-9542-4586-a0bc-9ec19df6a63a.chk.
+2024-12-09 01:07:08,068 - INFO - assuming MnO_vdz.fcdc3853-9542-4586-a0bc-9ec19df6a63a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:08,069 - INFO - parsing ../problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json
+2024-12-09 01:07:08,069 - INFO - problem_instance UUID: 0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57
+2024-12-09 01:07:08,069 - INFO - problem_instance short name: p_h3_0
+2024-12-09 01:07:08,069 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:08,069 - INFO - task UUID: af399f2b-a4f8-4fec-aca2-7c126ed989a5...
+2024-12-09 01:07:08,070 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:08,070 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:08,070 - INFO - number of supporting files: 2
+2024-12-09 01:07:08,070 - INFO - supporting data file UUID: 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.
+2024-12-09 01:07:08,070 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz.
+2024-12-09 01:07:08,070 - INFO - assuming fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz is an FCIDUMP file.
+2024-12-09 01:07:08,087 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:08,088 - INFO - instance_data_object_uuid 7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1 is already in the feature database.  Skipping it!
+2024-12-09 01:07:08,088 - INFO - supporting data file UUID: e7dafb07-2975-4414-9924-2f8037778aee.
+2024-12-09 01:07:08,088 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk.
+2024-12-09 01:07:08,088 - INFO - assuming p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:08,088 - INFO - task UUID: 819ff18a-5aad-46df-83ef-bd209e44936b...
+2024-12-09 01:07:08,089 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:08,090 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:08,090 - INFO - number of supporting files: 2
+2024-12-09 01:07:08,090 - INFO - supporting data file UUID: 2b73f8d0-08fe-4cca-9e8a-cda5d21f4761.
+2024-12-09 01:07:08,090 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p_h3_cc-pVTZ.2b73f8d0-08fe-4cca-9e8a-cda5d21f4761.gz.
+2024-12-09 01:07:08,090 - INFO - assuming fcidump.p_h3_cc-pVTZ.2b73f8d0-08fe-4cca-9e8a-cda5d21f4761.gz is an FCIDUMP file.
+2024-12-09 01:07:08,107 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:08,107 - INFO - instance_data_object_uuid 2b73f8d0-08fe-4cca-9e8a-cda5d21f4761 is already in the feature database.  Skipping it!
+2024-12-09 01:07:08,108 - INFO - supporting data file UUID: b8c794eb-a077-4227-9777-80462e7beefd.
+2024-12-09 01:07:08,108 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/p_h3_cc-pVTZ.b8c794eb-a077-4227-9777-80462e7beefd.chk.
+2024-12-09 01:07:08,108 - INFO - assuming p_h3_cc-pVTZ.b8c794eb-a077-4227-9777-80462e7beefd.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:08,108 - INFO - parsing ../problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json
+2024-12-09 01:07:08,108 - INFO - problem_instance UUID: b8fe08a4-82fe-4636-9812-b1e0666f95b5
+2024-12-09 01:07:08,108 - INFO - problem_instance short name: Cr_0
+2024-12-09 01:07:08,108 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:08,108 - INFO - task UUID: 5d85532e-9116-48a1-9810-7925c9ed9c57...
+2024-12-09 01:07:08,110 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:08,110 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:08,110 - INFO - number of supporting files: 2
+2024-12-09 01:07:08,110 - INFO - supporting data file UUID: be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.
+2024-12-09 01:07:08,110 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr0_vdz.be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.gz.
+2024-12-09 01:07:08,110 - INFO - assuming fcidump.Cr0_vdz.be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.gz is an FCIDUMP file.
+2024-12-09 01:07:08,125 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:08,125 - INFO - instance_data_object_uuid be2e7f6c-ccba-45ce-a42b-bd1d828b2d18 is already in the feature database.  Skipping it!
+2024-12-09 01:07:08,125 - INFO - supporting data file UUID: 40f36526-3534-4688-8bd5-9cb9e1a8a6c8.
+2024-12-09 01:07:08,125 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cr0_vdz.40f36526-3534-4688-8bd5-9cb9e1a8a6c8.chk.
+2024-12-09 01:07:08,125 - INFO - assuming Cr0_vdz.40f36526-3534-4688-8bd5-9cb9e1a8a6c8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:08,125 - INFO - task UUID: 35b59fd4-e046-4d69-ba52-4b94a7777ac3...
+2024-12-09 01:07:08,127 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:08,127 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:08,127 - INFO - number of supporting files: 2
+2024-12-09 01:07:08,127 - INFO - supporting data file UUID: dd44b59c-f6b3-4f9a-acfe-34eaf6de3411.
+2024-12-09 01:07:08,127 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr0_vtz.dd44b59c-f6b3-4f9a-acfe-34eaf6de3411.gz.
+2024-12-09 01:07:08,127 - INFO - assuming fcidump.Cr0_vtz.dd44b59c-f6b3-4f9a-acfe-34eaf6de3411.gz is an FCIDUMP file.
+2024-12-09 01:07:08,142 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:08,143 - INFO - instance_data_object_uuid dd44b59c-f6b3-4f9a-acfe-34eaf6de3411 is already in the feature database.  Skipping it!
+2024-12-09 01:07:08,143 - INFO - supporting data file UUID: 83f5e74f-7848-4b7d-8c79-85ff5e3ecd8a.
+2024-12-09 01:07:08,143 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Cr0_vtz.83f5e74f-7848-4b7d-8c79-85ff5e3ecd8a.chk.
+2024-12-09 01:07:08,143 - INFO - assuming Cr0_vtz.83f5e74f-7848-4b7d-8c79-85ff5e3ecd8a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:08,143 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0004.e0adafc5-789e-43e6-8f9e-e718da28de3a.json
+2024-12-09 01:07:08,143 - INFO - problem_instance UUID: e0adafc5-789e-43e6-8f9e-e718da28de3a
+2024-12-09 01:07:08,143 - INFO - problem_instance short name: planted_solution_0004
+2024-12-09 01:07:08,143 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:08,143 - INFO - task UUID: c9809448-2f3d-40d4-858d-6288a4703af4...
+2024-12-09 01:07:08,145 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:08,145 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:08,145 - INFO - number of supporting files: 1
+2024-12-09 01:07:08,145 - INFO - supporting data file UUID: 52ddfe55-8758-448b-a6b1-3afdab85fdf4.
+2024-12-09 01:07:08,145 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0004.52ddfe55-8758-448b-a6b1-3afdab85fdf4.gz.
+2024-12-09 01:07:08,145 - INFO - assuming fcidump.planted_solution_0004.52ddfe55-8758-448b-a6b1-3afdab85fdf4.gz is an FCIDUMP file.
+2024-12-09 01:07:08,160 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:08,160 - INFO - instance_data_object_uuid 52ddfe55-8758-448b-a6b1-3afdab85fdf4 is already in the feature database.  Skipping it!
+2024-12-09 01:07:08,160 - INFO - parsing ../problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json
+2024-12-09 01:07:08,160 - INFO - problem_instance UUID: b1c5ac4e-9b94-4e89-9557-da2026933172
+2024-12-09 01:07:08,160 - INFO - problem_instance short name: c2_h6_0
+2024-12-09 01:07:08,160 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:08,161 - INFO - task UUID: 15a25e30-cba9-4f63-80a6-ef95a8c79d41...
+2024-12-09 01:07:08,162 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:08,162 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:08,162 - INFO - number of supporting files: 2
+2024-12-09 01:07:08,162 - INFO - supporting data file UUID: da21513f-c490-45e2-8ce9-1c7a511ca925.
+2024-12-09 01:07:08,162 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h6_cc-pVDZ.da21513f-c490-45e2-8ce9-1c7a511ca925.gz.
+2024-12-09 01:07:08,162 - INFO - assuming fcidump.c2_h6_cc-pVDZ.da21513f-c490-45e2-8ce9-1c7a511ca925.gz is an FCIDUMP file.
+2024-12-09 01:07:08,177 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:08,177 - INFO - instance_data_object_uuid da21513f-c490-45e2-8ce9-1c7a511ca925 is already in the feature database.  Skipping it!
+2024-12-09 01:07:08,178 - INFO - supporting data file UUID: 3f2b2cd3-e675-403f-bea0-92e5f2a909aa.
+2024-12-09 01:07:08,178 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c2_h6_cc-pVDZ.3f2b2cd3-e675-403f-bea0-92e5f2a909aa.chk.
+2024-12-09 01:07:08,178 - INFO - assuming c2_h6_cc-pVDZ.3f2b2cd3-e675-403f-bea0-92e5f2a909aa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:08,178 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0009.8db449b1-265b-4a66-b965-a2b4833a88d1.json
+2024-12-09 01:07:08,178 - INFO - problem_instance UUID: 8db449b1-265b-4a66-b965-a2b4833a88d1
+2024-12-09 01:07:08,178 - INFO - problem_instance short name: planted_solution_0009
+2024-12-09 01:07:08,178 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:08,178 - INFO - task UUID: 8f373cb0-952d-48c6-a871-8a10e52e7c19...
+2024-12-09 01:07:08,179 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:08,180 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:08,180 - INFO - number of supporting files: 1
+2024-12-09 01:07:08,180 - INFO - supporting data file UUID: bbbbba1c-868c-45a5-b16c-0c17536e83d8.
+2024-12-09 01:07:08,180 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0009.bbbbba1c-868c-45a5-b16c-0c17536e83d8.gz.
+2024-12-09 01:07:08,180 - INFO - assuming fcidump.planted_solution_0009.bbbbba1c-868c-45a5-b16c-0c17536e83d8.gz is an FCIDUMP file.
+2024-12-09 01:07:08,195 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:08,195 - INFO - instance_data_object_uuid bbbbba1c-868c-45a5-b16c-0c17536e83d8 is already in the feature database.  Skipping it!
+2024-12-09 01:07:08,195 - INFO - parsing ../problem_instances/problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json
+2024-12-09 01:07:08,196 - INFO - problem_instance UUID: 0c1dfb55-f021-409a-80b1-79c8c2908095
+2024-12-09 01:07:08,196 - INFO - problem_instance short name: si2_h6_0
+2024-12-09 01:07:08,196 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 01:07:08,196 - INFO - task UUID: 109f95c5-8561-458c-8f41-72be596b87e6...
+2024-12-09 01:07:08,197 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:08,197 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:08,197 - INFO - number of supporting files: 2
+2024-12-09 01:07:08,197 - INFO - supporting data file UUID: bdb74fe0-4d88-4e9f-8354-7ff891c21b5b.
+2024-12-09 01:07:08,197 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si2_h6_cc-pVDZ.bdb74fe0-4d88-4e9f-8354-7ff891c21b5b.gz.
+2024-12-09 01:07:08,197 - INFO - assuming fcidump.si2_h6_cc-pVDZ.bdb74fe0-4d88-4e9f-8354-7ff891c21b5b.gz is an FCIDUMP file.
+2024-12-09 01:07:08,214 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:08,214 - INFO - instance_data_object_uuid bdb74fe0-4d88-4e9f-8354-7ff891c21b5b is already in the feature database.  Skipping it!
+2024-12-09 01:07:08,214 - INFO - supporting data file UUID: 6494dcb3-de3a-4bd2-bd92-a121241b95aa.
+2024-12-09 01:07:08,214 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/si2_h6_cc-pVDZ.6494dcb3-de3a-4bd2-bd92-a121241b95aa.chk.
+2024-12-09 01:07:08,214 - INFO - assuming si2_h6_cc-pVDZ.6494dcb3-de3a-4bd2-bd92-a121241b95aa.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:08,214 - INFO - parsing ../problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json
+2024-12-09 01:07:08,214 - INFO - problem_instance UUID: edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76
+2024-12-09 01:07:08,215 - INFO - problem_instance short name: na2_0
+2024-12-09 01:07:08,215 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:08,215 - INFO - task UUID: 4fb7e994-8e7a-4acd-86d4-bb52db824cfc...
+2024-12-09 01:07:08,216 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:08,216 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:08,216 - INFO - number of supporting files: 2
+2024-12-09 01:07:08,216 - INFO - supporting data file UUID: 4ceb8edc-937e-4cb6-9e42-51b6760b2557.
+2024-12-09 01:07:08,216 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz.
+2024-12-09 01:07:08,216 - INFO - assuming fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz is an FCIDUMP file.
+2024-12-09 01:07:08,232 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:08,232 - INFO - instance_data_object_uuid 4ceb8edc-937e-4cb6-9e42-51b6760b2557 is already in the feature database.  Skipping it!
+2024-12-09 01:07:08,232 - INFO - supporting data file UUID: 2014a3d7-1779-4d85-810f-ab908557987f.
+2024-12-09 01:07:08,232 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk.
+2024-12-09 01:07:08,232 - INFO - assuming na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:08,232 - INFO - task UUID: f96de7fe-5c88-4083-8c48-72bc094cccfd...
+2024-12-09 01:07:08,234 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:08,234 - INFO - number of orbitals:  118
+2024-12-09 01:07:08,234 - INFO - too many orbitals!  we are only considering max_num_orbitals 110.
+2024-12-09 01:07:08,234 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:08,234 - INFO - moving on ...
+2024-12-09 01:07:08,234 - INFO - task UUID: 620e9ff4-07bf-4767-9237-d39aa659b8e5...
+2024-12-09 01:07:08,235 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:08,235 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:08,235 - INFO - number of supporting files: 2
+2024-12-09 01:07:08,235 - INFO - supporting data file UUID: c288da42-cf53-4437-a310-24bf3e35e008.
+2024-12-09 01:07:08,235 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na2_cc-pVTZ.c288da42-cf53-4437-a310-24bf3e35e008.gz.
+2024-12-09 01:07:08,236 - INFO - assuming fcidump.na2_cc-pVTZ.c288da42-cf53-4437-a310-24bf3e35e008.gz is an FCIDUMP file.
+2024-12-09 01:07:08,252 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:08,252 - INFO - instance_data_object_uuid c288da42-cf53-4437-a310-24bf3e35e008 is already in the feature database.  Skipping it!
+2024-12-09 01:07:08,252 - INFO - supporting data file UUID: 74e99e36-315d-4e29-a4c9-2ae0b1c932d6.
+2024-12-09 01:07:08,252 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na2_cc-pVTZ.74e99e36-315d-4e29-a4c9-2ae0b1c932d6.chk.
+2024-12-09 01:07:08,252 - INFO - assuming na2_cc-pVTZ.74e99e36-315d-4e29-a4c9-2ae0b1c932d6.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:08,252 - INFO - parsing ../problem_instances/problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json
+2024-12-09 01:07:08,253 - INFO - problem_instance UUID: f90280cc-c860-4ff1-a9ec-4841cec989f7
+2024-12-09 01:07:08,253 - INFO - problem_instance short name: c_s_0
+2024-12-09 01:07:08,253 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:08,253 - INFO - task UUID: 886855d3-f1a7-4004-a736-417360e81d0a...
+2024-12-09 01:07:08,254 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:08,254 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:08,254 - INFO - number of supporting files: 2
+2024-12-09 01:07:08,255 - INFO - supporting data file UUID: 1c5f7390-3d26-4730-addd-b0fbd7591169.
+2024-12-09 01:07:08,255 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz.
+2024-12-09 01:07:08,255 - INFO - assuming fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz is an FCIDUMP file.
+2024-12-09 01:07:08,270 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:08,271 - INFO - instance_data_object_uuid 1c5f7390-3d26-4730-addd-b0fbd7591169 is already in the feature database.  Skipping it!
+2024-12-09 01:07:08,271 - INFO - supporting data file UUID: 402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.
+2024-12-09 01:07:08,271 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk.
+2024-12-09 01:07:08,271 - INFO - assuming c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:08,271 - INFO - task UUID: 57830810-1133-4c19-9a19-30183dd86a9f...
+2024-12-09 01:07:08,272 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:08,272 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:08,272 - INFO - number of supporting files: 2
+2024-12-09 01:07:08,272 - INFO - supporting data file UUID: f895f408-4aa7-47e2-a903-c26b963b399e.
+2024-12-09 01:07:08,272 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVTZ.f895f408-4aa7-47e2-a903-c26b963b399e.gz.
+2024-12-09 01:07:08,272 - INFO - assuming fcidump.c_s_cc-pVTZ.f895f408-4aa7-47e2-a903-c26b963b399e.gz is an FCIDUMP file.
+2024-12-09 01:07:08,287 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:08,288 - INFO - instance_data_object_uuid f895f408-4aa7-47e2-a903-c26b963b399e is already in the feature database.  Skipping it!
+2024-12-09 01:07:08,288 - INFO - supporting data file UUID: 3e7f8c2d-ae2e-446c-99ff-3366d03c24d5.
+2024-12-09 01:07:08,288 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_s_cc-pVTZ.3e7f8c2d-ae2e-446c-99ff-3366d03c24d5.chk.
+2024-12-09 01:07:08,288 - INFO - assuming c_s_cc-pVTZ.3e7f8c2d-ae2e-446c-99ff-3366d03c24d5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:08,288 - INFO - parsing ../problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-09 01:07:08,288 - INFO - problem_instance UUID: c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7
+2024-12-09 01:07:08,288 - INFO - problem_instance short name: Sc_1
+2024-12-09 01:07:08,288 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 01:07:08,288 - INFO - task UUID: ca6f7678-0952-4fe4-83fe-c4455a682132...
+2024-12-09 01:07:08,289 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:08,290 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:08,290 - INFO - number of supporting files: 2
+2024-12-09 01:07:08,290 - INFO - supporting data file UUID: 75228927-fac3-4caf-9e09-1fdfe51098a3.
+2024-12-09 01:07:08,290 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc1_vdz.75228927-fac3-4caf-9e09-1fdfe51098a3.gz.
+2024-12-09 01:07:08,290 - INFO - assuming fcidump.Sc1_vdz.75228927-fac3-4caf-9e09-1fdfe51098a3.gz is an FCIDUMP file.
+2024-12-09 01:07:08,305 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:08,305 - INFO - instance_data_object_uuid 75228927-fac3-4caf-9e09-1fdfe51098a3 is already in the feature database.  Skipping it!
+2024-12-09 01:07:08,305 - INFO - supporting data file UUID: 5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.
+2024-12-09 01:07:08,305 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Sc1_vdz.5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.chk.
+2024-12-09 01:07:08,305 - INFO - assuming Sc1_vdz.5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:08,305 - INFO - task UUID: 10119019-eea2-45c9-a748-e206780c4235...
+2024-12-09 01:07:08,307 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:08,307 - INFO - number of orbitals:  135
+2024-12-09 01:07:08,307 - INFO - too many orbitals!  we are only considering max_num_orbitals 110.
+2024-12-09 01:07:08,307 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 01:07:08,307 - INFO - moving on ...
+2024-12-09 01:07:08,307 - INFO - task UUID: 78d5e5ba-0b2c-4cfe-92c5-f1c749150015...
+2024-12-09 01:07:08,308 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:08,308 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:08,308 - INFO - number of supporting files: 2
+2024-12-09 01:07:08,308 - INFO - supporting data file UUID: adfdddd9-6ebe-4661-8bd8-c8810f117a6a.
+2024-12-09 01:07:08,308 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc1_vtz.adfdddd9-6ebe-4661-8bd8-c8810f117a6a.gz.
+2024-12-09 01:07:08,308 - INFO - assuming fcidump.Sc1_vtz.adfdddd9-6ebe-4661-8bd8-c8810f117a6a.gz is an FCIDUMP file.
+2024-12-09 01:07:08,323 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:08,324 - INFO - instance_data_object_uuid adfdddd9-6ebe-4661-8bd8-c8810f117a6a is already in the feature database.  Skipping it!
+2024-12-09 01:07:08,324 - INFO - supporting data file UUID: 01a9aae3-1545-469e-8816-eda173836278.
+2024-12-09 01:07:08,324 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Sc1_vtz.01a9aae3-1545-469e-8816-eda173836278.chk.
+2024-12-09 01:07:08,324 - INFO - assuming Sc1_vtz.01a9aae3-1545-469e-8816-eda173836278.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 01:07:08,324 - INFO - parsing ../problem_instances/problem_instance.benzene.f377cc27-366a-45af-b45a-c8478e4b6199.json
+2024-12-09 01:07:08,324 - INFO - problem_instance UUID: f377cc27-366a-45af-b45a-c8478e4b6199
+2024-12-09 01:07:08,324 - INFO - problem_instance short name: benzene
+2024-12-09 01:07:08,324 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 01:07:08,324 - INFO - task UUID: b86457a4-abf4-43c9-9c08-2397e95b7c0f...
+2024-12-09 01:07:08,324 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:08,324 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:08,324 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:08,326 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:08,326 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:08,326 - INFO - number of supporting files: 1
+2024-12-09 01:07:08,326 - INFO - supporting data file UUID: 4c655f65-1899-469c-975a-a3caec750697.
+2024-12-09 01:07:08,326 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz.
+2024-12-09 01:07:08,326 - INFO - assuming FCIDUMP_benzene_sto-3g_4c655f65-1899-469c-975a-a3caec750697.gz is an FCIDUMP file.
+2024-12-09 01:07:08,341 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:08,342 - INFO - instance_data_object_uuid 4c655f65-1899-469c-975a-a3caec750697 is already in the feature database.  Skipping it!
+2024-12-09 01:07:08,342 - INFO - task UUID: 7148b36a-0571-4a41-9239-19a97339f68a...
+2024-12-09 01:07:08,342 - ERROR - Error: 'num_orbitals'
+Traceback (most recent call last):
+  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/./compute_all_ham_features_script.py", line 219, in main
+    num_orbitals = task["features"]["num_orbitals"]
+KeyError: 'num_orbitals'
+2024-12-09 01:07:08,342 - INFO - problem instance does not explicitly state the number of orbitals.
+2024-12-09 01:07:08,342 - INFO - checking the num_orbitals_cheat_sheet...
+2024-12-09 01:07:08,343 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 01:07:08,344 - INFO - attempting to process the Hamiltonian...
+2024-12-09 01:07:08,344 - INFO - number of supporting files: 1
+2024-12-09 01:07:08,344 - INFO - supporting data file UUID: 96ff0e22-a3ab-49f3-aee9-9a1886cbf850.
+2024-12-09 01:07:08,344 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/FCIDUMP_benzene_cc-pvdz_96ff0e22-a3ab-49f3-aee9-9a1886cbf850.gz.
+2024-12-09 01:07:08,344 - INFO - assuming FCIDUMP_benzene_cc-pvdz_96ff0e22-a3ab-49f3-aee9-9a1886cbf850.gz is an FCIDUMP file.
+2024-12-09 01:07:08,359 - INFO - number of entries in Hamiltonian_features.csv:  209
+2024-12-09 01:07:08,359 - INFO - did NOT find instance_data_object_uuid 96ff0e22-a3ab-49f3-aee9-9a1886cbf850 in database.
+2024-12-09 01:07:08,359 - INFO - Processing instance_data_object_uuid 96ff0e22-a3ab-49f3-aee9-9a1886cbf850 ...
+2024-12-09 01:07:08,359 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/FCIDUMP_benzene_cc-pvdz_96ff0e22-a3ab-49f3-aee9-9a1886cbf850.gz...
+2024-12-09 01:07:08,364 - INFO - Connected (version 2.0, client 0)
+2024-12-09 01:07:08,892 - INFO - Authentication (publickey) successful!
+2024-12-09 01:07:08,908 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-09 01:07:36,907 - INFO - [chan 0] sftp session closed.
+2024-12-09 01:07:36,907 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-09 01:07:36,907 - INFO - decompressing file FCIDUMP_benzene_cc-pvdz_96ff0e22-a3ab-49f3-aee9-9a1886cbf850.gz...
+2024-12-09 01:07:38,967 - INFO - this script has been running for 111.02 hours.
+2024-12-09 01:07:38,967 - INFO - ===============================================
+2024-12-09 01:07:38,967 - INFO - calculating Hamiltonian features...
+2024-12-09 01:07:38,967 - INFO - reading data from FCIDUMP_benzene_cc-pvdz_96ff0e22-a3ab-49f3-aee9-9a1886cbf850
+2024-12-09 01:07:56,317 - INFO - finished reading FCIDUMP data.
+2024-12-09 01:07:56,318 - INFO - data['NORB']: 108
+2024-12-09 01:07:56,318 - INFO - len(data['H1']): 108
+2024-12-09 01:07:56,318 - INFO - ao2mo.restore...
+2024-12-09 01:07:56,733 - INFO - done.
+2024-12-09 01:07:56,734 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-09 01:07:56,734 - INFO - done.
+2024-12-09 01:07:56,734 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-09 04:33:57,076 - INFO - done.
+2024-12-09 04:33:57,076 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-09 04:41:10,405 - INFO - done.
+2024-12-09 04:41:10,405 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-09 04:42:08,224 - INFO - done.
+2024-12-09 04:42:08,225 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-09 04:42:56,675 - INFO - done.
+2024-12-09 04:42:56,675 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-09 04:42:56,676 - INFO - done.
+2024-12-09 04:42:56,676 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-09 04:42:56,677 - INFO - done.
+2024-12-09 04:43:01,935 - INFO - Hamiltonian features calculation run time (seconds): 12922.967098
+2024-12-09 04:43:01,937 - INFO - wrote df_eigs to file: df_eigs.96ff0e22-a3ab-49f3-aee9-9a1886cbf850.bin
+2024-12-09 04:43:01,937 - INFO - deleting file FCIDUMP_benzene_cc-pvdz_96ff0e22-a3ab-49f3-aee9-9a1886cbf850.
+2024-12-09 04:43:01,982 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-09 04:43:01,984 - INFO - this script has been running for 114.61 hours.
+2024-12-09 04:43:01,985 - INFO - parsing ../problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json
+2024-12-09 04:43:01,985 - INFO - problem_instance UUID: 674b572a-3d6d-4418-8cc2-4755d90367ee
+2024-12-09 04:43:01,985 - INFO - problem_instance short name: h3_c_s_h_0
+2024-12-09 04:43:01,985 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 04:43:01,985 - INFO - task UUID: ff159145-fd97-486b-bf16-fc766b362ea3...
+2024-12-09 04:43:01,986 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 04:43:01,986 - INFO - attempting to process the Hamiltonian...
+2024-12-09 04:43:01,986 - INFO - number of supporting files: 2
+2024-12-09 04:43:01,986 - INFO - supporting data file UUID: 65a71ea2-097e-472c-b96a-13ddf6a0962c.
+2024-12-09 04:43:01,986 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h3_c_s_h_cc-pVDZ.65a71ea2-097e-472c-b96a-13ddf6a0962c.gz.
+2024-12-09 04:43:01,986 - INFO - assuming fcidump.h3_c_s_h_cc-pVDZ.65a71ea2-097e-472c-b96a-13ddf6a0962c.gz is an FCIDUMP file.
+2024-12-09 04:43:02,000 - INFO - number of entries in Hamiltonian_features.csv:  210
+2024-12-09 04:43:02,000 - INFO - instance_data_object_uuid 65a71ea2-097e-472c-b96a-13ddf6a0962c is already in the feature database.  Skipping it!
+2024-12-09 04:43:02,000 - INFO - supporting data file UUID: 2286fa4e-2324-4f1f-990e-6b397286e4d2.
+2024-12-09 04:43:02,001 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h3_c_s_h_cc-pVDZ.2286fa4e-2324-4f1f-990e-6b397286e4d2.chk.
+2024-12-09 04:43:02,001 - INFO - assuming h3_c_s_h_cc-pVDZ.2286fa4e-2324-4f1f-990e-6b397286e4d2.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 04:43:02,001 - INFO - parsing ../problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json
+2024-12-09 04:43:02,001 - INFO - problem_instance UUID: 0e393c20-3915-42b9-a8aa-29bf53548269
+2024-12-09 04:43:02,001 - INFO - problem_instance short name: cl2_0
+2024-12-09 04:43:02,001 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 04:43:02,001 - INFO - task UUID: c01649e2-8c5c-4827-a037-1ede2159e558...
+2024-12-09 04:43:02,002 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 04:43:02,002 - INFO - attempting to process the Hamiltonian...
+2024-12-09 04:43:02,002 - INFO - number of supporting files: 2
+2024-12-09 04:43:02,002 - INFO - supporting data file UUID: 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.
+2024-12-09 04:43:02,002 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz.
+2024-12-09 04:43:02,002 - INFO - assuming fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz is an FCIDUMP file.
+2024-12-09 04:43:02,016 - INFO - number of entries in Hamiltonian_features.csv:  210
+2024-12-09 04:43:02,016 - INFO - instance_data_object_uuid 8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52 is already in the feature database.  Skipping it!
+2024-12-09 04:43:02,016 - INFO - supporting data file UUID: 5277b7f4-854c-45a4-a98e-95db9b40c071.
+2024-12-09 04:43:02,016 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk.
+2024-12-09 04:43:02,017 - INFO - assuming cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 04:43:02,017 - INFO - task UUID: 214bb702-d7bc-4141-8cf3-f6979ba0f67a...
+2024-12-09 04:43:02,018 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 04:43:02,018 - INFO - number of orbitals:  118
+2024-12-09 04:43:02,018 - INFO - too many orbitals!  we are only considering max_num_orbitals 110.
+2024-12-09 04:43:02,018 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 04:43:02,018 - INFO - moving on ...
+2024-12-09 04:43:02,018 - INFO - task UUID: 35e4c771-0f4f-4413-b42f-132f1e606cb0...
+2024-12-09 04:43:02,019 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 04:43:02,019 - INFO - attempting to process the Hamiltonian...
+2024-12-09 04:43:02,019 - INFO - number of supporting files: 2
+2024-12-09 04:43:02,019 - INFO - supporting data file UUID: 781d0704-7a95-4183-9c50-cbdbd976884a.
+2024-12-09 04:43:02,019 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVTZ.781d0704-7a95-4183-9c50-cbdbd976884a.gz.
+2024-12-09 04:43:02,019 - INFO - assuming fcidump.cl2_cc-pVTZ.781d0704-7a95-4183-9c50-cbdbd976884a.gz is an FCIDUMP file.
+2024-12-09 04:43:02,033 - INFO - number of entries in Hamiltonian_features.csv:  210
+2024-12-09 04:43:02,034 - INFO - instance_data_object_uuid 781d0704-7a95-4183-9c50-cbdbd976884a is already in the feature database.  Skipping it!
+2024-12-09 04:43:02,034 - INFO - supporting data file UUID: 27d1c1c2-cd2f-4637-bb4c-b1535dff60a5.
+2024-12-09 04:43:02,034 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/cl2_cc-pVTZ.27d1c1c2-cd2f-4637-bb4c-b1535dff60a5.chk.
+2024-12-09 04:43:02,034 - INFO - assuming cl2_cc-pVTZ.27d1c1c2-cd2f-4637-bb4c-b1535dff60a5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 04:43:02,034 - INFO - parsing ../problem_instances/problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json
+2024-12-09 04:43:02,034 - INFO - problem_instance UUID: 3301a356-21a9-472b-8021-f02f4d2c9eec
+2024-12-09 04:43:02,034 - INFO - problem_instance short name: li2_0
+2024-12-09 04:43:02,034 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 04:43:02,034 - INFO - task UUID: e7d3b8bd-ff6c-44f6-8a9e-b9b75396cee0...
+2024-12-09 04:43:02,035 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 04:43:02,035 - INFO - attempting to process the Hamiltonian...
+2024-12-09 04:43:02,036 - INFO - number of supporting files: 2
+2024-12-09 04:43:02,036 - INFO - supporting data file UUID: 243670ee-2d2e-4d90-abc1-16938a04a80b.
+2024-12-09 04:43:02,036 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz.
+2024-12-09 04:43:02,036 - INFO - assuming fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz is an FCIDUMP file.
+2024-12-09 04:43:02,050 - INFO - number of entries in Hamiltonian_features.csv:  210
+2024-12-09 04:43:02,050 - INFO - instance_data_object_uuid 243670ee-2d2e-4d90-abc1-16938a04a80b is already in the feature database.  Skipping it!
+2024-12-09 04:43:02,050 - INFO - supporting data file UUID: 948cb44e-e229-4be7-ba48-8ee73e042a6a.
+2024-12-09 04:43:02,050 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk.
+2024-12-09 04:43:02,050 - INFO - assuming li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 04:43:02,050 - INFO - task UUID: aaa24a30-ade6-44a6-b6aa-51bf54c31eef...
+2024-12-09 04:43:02,051 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 04:43:02,052 - INFO - attempting to process the Hamiltonian...
+2024-12-09 04:43:02,052 - INFO - number of supporting files: 2
+2024-12-09 04:43:02,052 - INFO - supporting data file UUID: 6224abe8-831e-4b52-b8d9-8ebac0a35c2b.
+2024-12-09 04:43:02,052 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVQZ.6224abe8-831e-4b52-b8d9-8ebac0a35c2b.gz.
+2024-12-09 04:43:02,052 - INFO - assuming fcidump.li2_cc-pVQZ.6224abe8-831e-4b52-b8d9-8ebac0a35c2b.gz is an FCIDUMP file.
+2024-12-09 04:43:02,066 - INFO - number of entries in Hamiltonian_features.csv:  210
+2024-12-09 04:43:02,066 - INFO - did NOT find instance_data_object_uuid 6224abe8-831e-4b52-b8d9-8ebac0a35c2b in database.
+2024-12-09 04:43:02,066 - INFO - Processing instance_data_object_uuid 6224abe8-831e-4b52-b8d9-8ebac0a35c2b ...
+2024-12-09 04:43:02,066 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVQZ.6224abe8-831e-4b52-b8d9-8ebac0a35c2b.gz...
+2024-12-09 04:43:02,072 - INFO - Connected (version 2.0, client 0)
+2024-12-09 04:43:02,593 - INFO - Authentication (publickey) successful!
+2024-12-09 04:43:02,610 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-09 04:43:36,109 - INFO - [chan 0] sftp session closed.
+2024-12-09 04:43:36,109 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-09 04:43:36,109 - INFO - decompressing file fcidump.li2_cc-pVQZ.6224abe8-831e-4b52-b8d9-8ebac0a35c2b.gz...
+2024-12-09 04:43:38,347 - INFO - this script has been running for 114.62 hours.
+2024-12-09 04:43:38,347 - INFO - ===============================================
+2024-12-09 04:43:38,347 - INFO - calculating Hamiltonian features...
+2024-12-09 04:43:38,347 - INFO - reading data from fcidump.li2_cc-pVQZ.6224abe8-831e-4b52-b8d9-8ebac0a35c2b
+2024-12-09 04:43:57,342 - INFO - finished reading FCIDUMP data.
+2024-12-09 04:43:57,343 - INFO - data['NORB']: 110
+2024-12-09 04:43:57,343 - INFO - len(data['H1']): 110
+2024-12-09 04:43:57,343 - INFO - ao2mo.restore...
+2024-12-09 04:43:57,723 - INFO - done.
+2024-12-09 04:43:57,723 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-09 04:43:57,723 - INFO - done.
+2024-12-09 04:43:57,723 - INFO - majorana_operator_from_quartic(quartic_fermion)...
+2024-12-09 06:58:15,661 - INFO - done.
+2024-12-09 06:58:15,661 - INFO - fermion_to_qubit_transformation(majorana_op, 'Jordan-Wigner')...
+2024-12-09 07:11:14,183 - INFO - done.
+2024-12-09 07:11:14,183 - INFO - compute_hypergraph_ham_features(pauli_data)...
+2024-12-09 07:12:57,764 - INFO - done.
+2024-12-09 07:12:57,764 - INFO - double_factorization_from_quartic(quartic_fermion)...
+2024-12-09 07:13:56,557 - INFO - done.
+2024-12-09 07:13:56,557 - INFO - truncate_df_eigenvalues(H_DF.eigs)...
+2024-12-09 07:13:56,558 - INFO - done.
+2024-12-09 07:13:56,558 - INFO - Compute FCI determinant dimension using binomial coefficients...
+2024-12-09 07:13:56,558 - INFO - done.
+2024-12-09 07:14:05,546 - INFO - Hamiltonian features calculation run time (seconds): 9027.198926
+2024-12-09 07:14:05,546 - INFO - wrote df_eigs to file: df_eigs.6224abe8-831e-4b52-b8d9-8ebac0a35c2b.bin
+2024-12-09 07:14:05,547 - INFO - deleting file fcidump.li2_cc-pVQZ.6224abe8-831e-4b52-b8d9-8ebac0a35c2b.
+2024-12-09 07:14:05,620 - INFO - appending data to file Hamiltonian_features.csv
+2024-12-09 07:14:05,623 - INFO - this script has been running for 117.13 hours.
+2024-12-09 07:14:05,623 - INFO - supporting data file UUID: 2c2461b8-9343-4405-a3d5-aadd0a6cdac9.
+2024-12-09 07:14:05,623 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVQZ.2c2461b8-9343-4405-a3d5-aadd0a6cdac9.chk.
+2024-12-09 07:14:05,623 - INFO - assuming li2_cc-pVQZ.2c2461b8-9343-4405-a3d5-aadd0a6cdac9.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 07:14:05,623 - INFO - task UUID: 410cd417-988a-4f7f-99ad-93dda7eacdcb...
+2024-12-09 07:14:05,625 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 07:14:05,625 - INFO - attempting to process the Hamiltonian...
+2024-12-09 07:14:05,626 - INFO - number of supporting files: 2
+2024-12-09 07:14:05,626 - INFO - supporting data file UUID: 26d2547c-96a4-400d-9528-9987ae6699b2.
+2024-12-09 07:14:05,626 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVTZ.26d2547c-96a4-400d-9528-9987ae6699b2.gz.
+2024-12-09 07:14:05,626 - INFO - assuming fcidump.li2_cc-pVTZ.26d2547c-96a4-400d-9528-9987ae6699b2.gz is an FCIDUMP file.
+2024-12-09 07:14:05,646 - INFO - number of entries in Hamiltonian_features.csv:  211
+2024-12-09 07:14:05,647 - INFO - instance_data_object_uuid 26d2547c-96a4-400d-9528-9987ae6699b2 is already in the feature database.  Skipping it!
+2024-12-09 07:14:05,647 - INFO - supporting data file UUID: e51ca409-0d43-4958-b89d-b0a3906c91d5.
+2024-12-09 07:14:05,647 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVTZ.e51ca409-0d43-4958-b89d-b0a3906c91d5.chk.
+2024-12-09 07:14:05,647 - INFO - assuming li2_cc-pVTZ.e51ca409-0d43-4958-b89d-b0a3906c91d5.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 07:14:05,647 - INFO - parsing ../problem_instances/problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json
+2024-12-09 07:14:05,647 - INFO - problem_instance UUID: 5524b5e5-adba-4322-9808-69e75e4335b2
+2024-12-09 07:14:05,648 - INFO - problem_instance short name: h3_c_o_h_0
+2024-12-09 07:14:05,648 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 07:14:05,648 - INFO - task UUID: fc3586af-0290-4a4a-81e1-422a1d331a09...
+2024-12-09 07:14:05,649 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 07:14:05,650 - INFO - attempting to process the Hamiltonian...
+2024-12-09 07:14:05,650 - INFO - number of supporting files: 2
+2024-12-09 07:14:05,650 - INFO - supporting data file UUID: 26a32758-4c43-4add-a12e-7273b2ddfd0e.
+2024-12-09 07:14:05,650 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h3_c_o_h_cc-pVDZ.26a32758-4c43-4add-a12e-7273b2ddfd0e.gz.
+2024-12-09 07:14:05,650 - INFO - assuming fcidump.h3_c_o_h_cc-pVDZ.26a32758-4c43-4add-a12e-7273b2ddfd0e.gz is an FCIDUMP file.
+2024-12-09 07:14:05,670 - INFO - number of entries in Hamiltonian_features.csv:  211
+2024-12-09 07:14:05,670 - INFO - instance_data_object_uuid 26a32758-4c43-4add-a12e-7273b2ddfd0e is already in the feature database.  Skipping it!
+2024-12-09 07:14:05,670 - INFO - supporting data file UUID: fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.
+2024-12-09 07:14:05,670 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/h3_c_o_h_cc-pVDZ.fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.chk.
+2024-12-09 07:14:05,670 - INFO - assuming h3_c_o_h_cc-pVDZ.fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 07:14:05,670 - INFO - task UUID: 7ecc9a42-2b18-4179-81ec-583598fa579b...
+2024-12-09 07:14:05,672 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 07:14:05,672 - INFO - number of orbitals:  116
+2024-12-09 07:14:05,672 - INFO - too many orbitals!  we are only considering max_num_orbitals 110.
+2024-12-09 07:14:05,672 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 07:14:05,673 - INFO - moving on ...
+2024-12-09 07:14:05,673 - INFO - parsing ../problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json
+2024-12-09 07:14:05,673 - INFO - problem_instance UUID: 19cada59-64cc-466c-8809-782a4f574dcc
+2024-12-09 07:14:05,673 - INFO - problem_instance short name: be_0
+2024-12-09 07:14:05,673 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 07:14:05,673 - INFO - task UUID: 3fb92ecd-bcbc-43dd-9f29-aa56ea646b75...
+2024-12-09 07:14:05,674 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 07:14:05,674 - INFO - attempting to process the Hamiltonian...
+2024-12-09 07:14:05,674 - INFO - number of supporting files: 2
+2024-12-09 07:14:05,674 - INFO - supporting data file UUID: cc2b3628-dc13-4a95-8765-37211a995068.
+2024-12-09 07:14:05,674 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz.
+2024-12-09 07:14:05,674 - INFO - assuming fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz is an FCIDUMP file.
+2024-12-09 07:14:05,694 - INFO - number of entries in Hamiltonian_features.csv:  211
+2024-12-09 07:14:05,694 - INFO - instance_data_object_uuid cc2b3628-dc13-4a95-8765-37211a995068 is already in the feature database.  Skipping it!
+2024-12-09 07:14:05,694 - INFO - supporting data file UUID: 79b642b0-4c36-4be3-813f-815ff5d4b99b.
+2024-12-09 07:14:05,694 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk.
+2024-12-09 07:14:05,694 - INFO - assuming be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 07:14:05,694 - INFO - task UUID: afdc2f74-eb52-41ae-b72a-30e5a4c07013...
+2024-12-09 07:14:05,696 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 07:14:05,696 - INFO - attempting to process the Hamiltonian...
+2024-12-09 07:14:05,696 - INFO - number of supporting files: 2
+2024-12-09 07:14:05,696 - INFO - supporting data file UUID: f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.
+2024-12-09 07:14:05,696 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVQZ.f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.gz.
+2024-12-09 07:14:05,696 - INFO - assuming fcidump.be_cc-pVQZ.f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.gz is an FCIDUMP file.
+2024-12-09 07:14:05,712 - INFO - number of entries in Hamiltonian_features.csv:  211
+2024-12-09 07:14:05,712 - INFO - instance_data_object_uuid f9afcdc1-ce5c-40dd-ae18-0afc933da5bb is already in the feature database.  Skipping it!
+2024-12-09 07:14:05,712 - INFO - supporting data file UUID: 26c5cd51-33c9-4c10-969e-07daa488861d.
+2024-12-09 07:14:05,712 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVQZ.26c5cd51-33c9-4c10-969e-07daa488861d.chk.
+2024-12-09 07:14:05,712 - INFO - assuming be_cc-pVQZ.26c5cd51-33c9-4c10-969e-07daa488861d.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 07:14:05,712 - INFO - task UUID: 543e2ed4-a12d-495b-a246-1e4d905ad4a3...
+2024-12-09 07:14:05,714 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 07:14:05,714 - INFO - attempting to process the Hamiltonian...
+2024-12-09 07:14:05,714 - INFO - number of supporting files: 2
+2024-12-09 07:14:05,714 - INFO - supporting data file UUID: fdc83bd0-c9bd-47da-abee-99b743b36494.
+2024-12-09 07:14:05,714 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz.
+2024-12-09 07:14:05,714 - INFO - assuming fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz is an FCIDUMP file.
+2024-12-09 07:14:05,729 - INFO - number of entries in Hamiltonian_features.csv:  211
+2024-12-09 07:14:05,729 - INFO - instance_data_object_uuid fdc83bd0-c9bd-47da-abee-99b743b36494 is already in the feature database.  Skipping it!
+2024-12-09 07:14:05,729 - INFO - supporting data file UUID: fedfefb8-56ab-4bf5-8607-fe3950fd5962.
+2024-12-09 07:14:05,729 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk.
+2024-12-09 07:14:05,729 - INFO - assuming be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 07:14:05,729 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0002.00043d56-ed63-4266-907c-99c95c51b9db.json
+2024-12-09 07:14:05,730 - INFO - problem_instance UUID: 00043d56-ed63-4266-907c-99c95c51b9db
+2024-12-09 07:14:05,730 - INFO - problem_instance short name: planted_solution_0002
+2024-12-09 07:14:05,730 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 07:14:05,730 - INFO - task UUID: 0deae366-42de-4081-914d-db85c6b47168...
+2024-12-09 07:14:05,731 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 07:14:05,731 - INFO - attempting to process the Hamiltonian...
+2024-12-09 07:14:05,731 - INFO - number of supporting files: 1
+2024-12-09 07:14:05,731 - INFO - supporting data file UUID: 16f9288f-be7e-4f8a-ab09-0153263f83c7.
+2024-12-09 07:14:05,731 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0002.16f9288f-be7e-4f8a-ab09-0153263f83c7.gz.
+2024-12-09 07:14:05,731 - INFO - assuming fcidump.planted_solution_0002.16f9288f-be7e-4f8a-ab09-0153263f83c7.gz is an FCIDUMP file.
+2024-12-09 07:14:05,746 - INFO - number of entries in Hamiltonian_features.csv:  211
+2024-12-09 07:14:05,746 - INFO - instance_data_object_uuid 16f9288f-be7e-4f8a-ab09-0153263f83c7 is already in the feature database.  Skipping it!
+2024-12-09 07:14:05,746 - INFO - parsing ../problem_instances/problem_instance.planted_solution_0007.3aaf0bb4-b412-4746-922a-c380b4024d00.json
+2024-12-09 07:14:05,746 - INFO - problem_instance UUID: 3aaf0bb4-b412-4746-922a-c380b4024d00
+2024-12-09 07:14:05,746 - INFO - problem_instance short name: planted_solution_0007
+2024-12-09 07:14:05,746 - INFO - contains 1 associated tasks (Hamiltonians).
+2024-12-09 07:14:05,746 - INFO - task UUID: d3c058ec-9b13-4a9a-aba0-d3f19091c47b...
+2024-12-09 07:14:05,747 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 07:14:05,748 - INFO - attempting to process the Hamiltonian...
+2024-12-09 07:14:05,748 - INFO - number of supporting files: 1
+2024-12-09 07:14:05,748 - INFO - supporting data file UUID: c594d63e-29c7-462a-b385-f70c6d7d8350.
+2024-12-09 07:14:05,748 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/planted_solutions/fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz.
+2024-12-09 07:14:05,748 - INFO - assuming fcidump.planted_solution_0007.c594d63e-29c7-462a-b385-f70c6d7d8350.gz is an FCIDUMP file.
+2024-12-09 07:14:05,762 - INFO - number of entries in Hamiltonian_features.csv:  211
+2024-12-09 07:14:05,762 - INFO - instance_data_object_uuid c594d63e-29c7-462a-b385-f70c6d7d8350 is already in the feature database.  Skipping it!
+2024-12-09 07:14:05,763 - INFO - parsing ../problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json
+2024-12-09 07:14:05,763 - INFO - problem_instance UUID: 3f141f05-532b-478d-b38a-2ae07baadc88
+2024-12-09 07:14:05,763 - INFO - problem_instance short name: na_cl_0
+2024-12-09 07:14:05,763 - INFO - contains 3 associated tasks (Hamiltonians).
+2024-12-09 07:14:05,763 - INFO - task UUID: da831b60-89ce-4c01-96f9-c9f8a4512aab...
+2024-12-09 07:14:05,764 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 07:14:05,764 - INFO - attempting to process the Hamiltonian...
+2024-12-09 07:14:05,764 - INFO - number of supporting files: 2
+2024-12-09 07:14:05,764 - INFO - supporting data file UUID: cd31956d-bef5-4112-9959-510170644e72.
+2024-12-09 07:14:05,764 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz.
+2024-12-09 07:14:05,764 - INFO - assuming fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz is an FCIDUMP file.
+2024-12-09 07:14:05,778 - INFO - number of entries in Hamiltonian_features.csv:  211
+2024-12-09 07:14:05,779 - INFO - instance_data_object_uuid cd31956d-bef5-4112-9959-510170644e72 is already in the feature database.  Skipping it!
+2024-12-09 07:14:05,779 - INFO - supporting data file UUID: 54f78447-2f62-48c7-a584-037808c4e08c.
+2024-12-09 07:14:05,779 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk.
+2024-12-09 07:14:05,779 - INFO - assuming na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 07:14:05,779 - INFO - task UUID: a2f9649f-0f47-4a5d-a6a7-b0bebc848797...
+2024-12-09 07:14:05,780 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 07:14:05,780 - INFO - number of orbitals:  118
+2024-12-09 07:14:05,781 - INFO - too many orbitals!  we are only considering max_num_orbitals 110.
+2024-12-09 07:14:05,781 - INFO - skipping this Hamiltonian for now now.  We will revisit it later.
+2024-12-09 07:14:05,781 - INFO - moving on ...
+2024-12-09 07:14:05,781 - INFO - task UUID: 01ec60f7-d38a-4c33-a498-659a388e10ee...
+2024-12-09 07:14:05,782 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 07:14:05,782 - INFO - attempting to process the Hamiltonian...
+2024-12-09 07:14:05,782 - INFO - number of supporting files: 2
+2024-12-09 07:14:05,782 - INFO - supporting data file UUID: 444f3f27-904b-463f-b2f2-c92686c9637d.
+2024-12-09 07:14:05,782 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na_cl_cc-pVTZ.444f3f27-904b-463f-b2f2-c92686c9637d.gz.
+2024-12-09 07:14:05,782 - INFO - assuming fcidump.na_cl_cc-pVTZ.444f3f27-904b-463f-b2f2-c92686c9637d.gz is an FCIDUMP file.
+2024-12-09 07:14:05,798 - INFO - number of entries in Hamiltonian_features.csv:  211
+2024-12-09 07:14:05,799 - INFO - instance_data_object_uuid 444f3f27-904b-463f-b2f2-c92686c9637d is already in the feature database.  Skipping it!
+2024-12-09 07:14:05,799 - INFO - supporting data file UUID: 0a9b8f1f-bdb0-4fd4-b9c5-724d4783d7af.
+2024-12-09 07:14:05,799 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/na_cl_cc-pVTZ.0a9b8f1f-bdb0-4fd4-b9c5-724d4783d7af.chk.
+2024-12-09 07:14:05,799 - INFO - assuming na_cl_cc-pVTZ.0a9b8f1f-bdb0-4fd4-b9c5-724d4783d7af.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 07:14:05,799 - INFO - parsing ../problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json
+2024-12-09 07:14:05,799 - INFO - problem_instance UUID: 379781b8-5732-492e-9fca-6fad3fc3692a
+2024-12-09 07:14:05,799 - INFO - problem_instance short name: c_h3_cl_0
+2024-12-09 07:14:05,799 - INFO - contains 2 associated tasks (Hamiltonians).
+2024-12-09 07:14:05,799 - INFO - task UUID: 0667179a-19eb-44b9-a544-dae8793fdc3f...
+2024-12-09 07:14:05,801 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 07:14:05,801 - INFO - attempting to process the Hamiltonian...
+2024-12-09 07:14:05,801 - INFO - number of supporting files: 2
+2024-12-09 07:14:05,801 - INFO - supporting data file UUID: 80298b55-8915-462f-8f20-e4332c94ed41.
+2024-12-09 07:14:05,801 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h3_cl_cc-pVDZ.80298b55-8915-462f-8f20-e4332c94ed41.gz.
+2024-12-09 07:14:05,802 - INFO - assuming fcidump.c_h3_cl_cc-pVDZ.80298b55-8915-462f-8f20-e4332c94ed41.gz is an FCIDUMP file.
+2024-12-09 07:14:05,823 - INFO - number of entries in Hamiltonian_features.csv:  211
+2024-12-09 07:14:05,823 - INFO - instance_data_object_uuid 80298b55-8915-462f-8f20-e4332c94ed41 is already in the feature database.  Skipping it!
+2024-12-09 07:14:05,823 - INFO - supporting data file UUID: a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.
+2024-12-09 07:14:05,823 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/c_h3_cl_cc-pVDZ.a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.chk.
+2024-12-09 07:14:05,823 - INFO - assuming c_h3_cl_cc-pVDZ.a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-09 07:14:05,823 - INFO - task UUID: ae315bef-f3c6-4c84-93c5-0d8ab510ece3...
+2024-12-09 07:14:05,825 - INFO - number of entries in num_orbitals_cheat_sheet.csv:  230
+2024-12-09 07:14:05,825 - INFO - attempting to process the Hamiltonian...
+2024-12-09 07:14:05,825 - INFO - number of supporting files: 2
+2024-12-09 07:14:05,825 - INFO - supporting data file UUID: a53ae008-4ad2-4736-9a57-cfc011e3aace.
+2024-12-09 07:14:05,825 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h3_cl_cc-pVTZ.a53ae008-4ad2-4736-9a57-cfc011e3aace.gz.
+2024-12-09 07:14:05,826 - INFO - assuming fcidump.c_h3_cl_cc-pVTZ.a53ae008-4ad2-4736-9a57-cfc011e3aace.gz is an FCIDUMP file.
+2024-12-09 07:14:05,841 - INFO - number of entries in Hamiltonian_features.csv:  211
+2024-12-09 07:14:05,841 - INFO - did NOT find instance_data_object_uuid a53ae008-4ad2-4736-9a57-cfc011e3aace in database.
+2024-12-09 07:14:05,841 - INFO - Processing instance_data_object_uuid a53ae008-4ad2-4736-9a57-cfc011e3aace ...
+2024-12-09 07:14:05,841 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h3_cl_cc-pVTZ.a53ae008-4ad2-4736-9a57-cfc011e3aace.gz...
+2024-12-09 07:14:05,846 - INFO - Connected (version 2.0, client 0)
+2024-12-09 07:14:06,371 - INFO - Authentication (publickey) successful!
+2024-12-09 07:14:06,385 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-09 07:21:09,174 - INFO - [chan 0] sftp session closed.
+2024-12-09 07:21:09,174 - INFO - File fetched successfully from sftp.l3harris.com
+2024-12-09 07:21:09,175 - INFO - decompressing file fcidump.c_h3_cl_cc-pVTZ.a53ae008-4ad2-4736-9a57-cfc011e3aace.gz...
+2024-12-09 07:21:17,239 - INFO - this script has been running for 117.25 hours.
+2024-12-09 07:21:17,239 - INFO - ===============================================
+2024-12-09 07:21:17,239 - INFO - calculating Hamiltonian features...
+2024-12-09 07:21:17,239 - INFO - reading data from fcidump.c_h3_cl_cc-pVTZ.a53ae008-4ad2-4736-9a57-cfc011e3aace
+2024-12-09 07:22:26,970 - INFO - finished reading FCIDUMP data.
+2024-12-09 07:22:26,970 - INFO - data['NORB']: 106
+2024-12-09 07:22:26,970 - INFO - len(data['H1']): 106
+2024-12-09 07:22:26,971 - INFO - ao2mo.restore...
+2024-12-09 07:22:27,293 - INFO - done.
+2024-12-09 07:22:27,293 - INFO - QuarticDirac(eri_4d, h1, norb)...
+2024-12-09 07:22:27,293 - INFO - done.
+2024-12-09 07:22:27,293 - INFO - majorana_operator_from_quartic(quartic_fermion)...
diff --git a/scripts/compute_all_ham_features_script.py b/scripts/compute_all_ham_features_script.py
index 36191928..e56bbaeb 100755
--- a/scripts/compute_all_ham_features_script.py
+++ b/scripts/compute_all_ham_features_script.py
@@ -21,6 +21,7 @@
 import gzip
 import shutil
 import json
+import random
 import copy
 from urllib.parse import urlparse
 import time
@@ -28,11 +29,13 @@
 sys.path.append("../")
 sys.path.append("../Hamiltonian_features/experimental/fast_double_factorization_features")
 
+from pyscf.tools import fcidump
 import pandas as pd
 from Hamiltonian_features.experimental.fast_double_factorization_features.fcidump_to_ham_features_csv import compute_ham_features_csv
 # from Hamiltonian_features.experimental.fast_double_factorization_features.compute_ham_features import compute_hypergraph_ham_features
 
 
+
 import logging
 logger = logging.getLogger()
 logger.setLevel(logging.INFO)
@@ -100,22 +103,37 @@ def fetch_file_from_sftp(
 
 
 
-
-
-def read_in_Hamiltonian_features_database_csv(ham_features_file):
-    logging.info(f"accessing {ham_features_file}...")
-    if not os.path.exists(ham_features_file):
+def read_in_csv_database(database_csv_file_name):
+    if not os.path.exists(database_csv_file_name):
         logging.info(f"database file does not exist. A new file will be created.")
-        ham_features_df_database = None
+        df_database = None
     else:
-        ham_features_df_database = pd.read_csv(args.ham_features_file)
-        logging.info(f"number of entries in database:  {len(ham_features_df_database)}")
+        df_database = pd.read_csv(database_csv_file_name)
+        logging.info(f"number of entries in {database_csv_file_name}:  {len(df_database)}")
     
-    return ham_features_df_database # may be None.
+    return df_database # may be None.
 
 
 
 
+def append_to_csv_database(
+        df: pd.DataFrame,
+        csv_database_file_name: str
+    ):
+
+    df.to_csv(
+        csv_database_file_name,
+        mode="a", #append
+        header=(not os.path.exists(csv_database_file_name)), # write headers if starting a new file.
+        index=False
+    )
+
+
+
+
+def time_check(overall_start_time):
+    t = datetime.datetime.now()
+    logging.info(f"this script has been running for {(t - overall_start_time).total_seconds()/3600:.2f} hours.")
 
 
 
@@ -125,9 +143,11 @@ def read_in_Hamiltonian_features_database_csv(ham_features_file):
 
 
 
-def main(args):
 
-    time.sleep(2)
+
+
+
+def main(args):
 
     overall_start_time = datetime.datetime.now()
     logging.info(f"===============================================")
@@ -152,82 +172,149 @@ def main(args):
     for p in problem_instance_files:
         logging.info(f"file: {p}")
 
-    for problem_instance_file_name in problem_instance_files:
-        problem_instance_path = input_dir + problem_instance_file_name
-        logging.info(f"parsing {problem_instance_path}")
-        with open(problem_instance_path, "r") as jf:
-            
-            # load data from file as a Python dictionary object:
-            # Try... because we may have non-JSON files that we will skip.
-            try:
-                problem_instance = json.load(jf)
-            except Exception as e:
-                logging.error(f'Error: {e}', exc_info=True)
-                continue # to next json file.
+    num_orbitals_cheat_sheet = pd.read_csv("num_orbitals_cheat_sheet.csv")
 
 
+    finished_all_hamiltonians = False # init
+    max_num_orbitals = 10 # init.  we will complete the "small" Hamiltonians first
+    # and increase the `max_num_orbitals` later to finish off the large Hamiltonians.
+    
+    while not finished_all_hamiltonians:
+        max_num_orbitals += 5 # increase the size of Hamiltonians considered in each loop.
+        finished_all_hamiltonians = True # reset... update to `False` if we skip one due to its large size.
+        
+        random.shuffle(problem_instance_files) # randomize order of problem instances processed.
+
+        for problem_instance_file_name in problem_instance_files:
+            problem_instance_path = input_dir + problem_instance_file_name
+            logging.info(f"parsing {problem_instance_path}")
+            
+            
+            with open(problem_instance_path, "r") as jf:
+                # load data from file as a Python dictionary object:
+                # Try... because we may have non-JSON files that we will skip.
+                try:
+                    problem_instance = json.load(jf)
+                except Exception as e:
+                    logging.error(f'Error: {e}', exc_info=True)
+                    continue # to next json file.
+            
+            
+            
             problem_instance_uuid = problem_instance["problem_instance_uuid"]
             problem_instance_short_name = problem_instance["short_name"]
             logging.info(f"problem_instance UUID: {problem_instance_uuid}")
             logging.info(f"problem_instance short name: {problem_instance_short_name}")
-            num_hams = len(problem_instance["instance_data"])
-            logging.info(f"contains {num_hams} associated Hamiltonians.")
-
-            for i in range(num_hams):
-                num_supporting_files = len(problem_instance["instance_data"][i]["supporting_files"])
+            num_tasks = len(problem_instance["tasks"])
+            logging.info(f"contains {num_tasks} associated tasks (Hamiltonians).")
+
+            for task in problem_instance["tasks"]:
+
+                task_uuid = task["task_uuid"]
+                logging.info(f"task UUID: {task_uuid}...")
+
+                num_orbitals = None # reset
+
+                try:
+                    num_orbitals = task["features"]["num_orbitals"]
+                except Exception as e:
+                    logging.error(f'Error: {e}', exc_info=True)
+                    logging.info(f"problem instance does not explicitly state the number of orbitals.")
+
+
+
+                if num_orbitals is not None:
+                    # try to update the num_orbitals_cheat_sheet
+                    num_orbitals_df = read_in_csv_database("num_orbitals_cheat_sheet.csv") # assuming file exists.
+                    if task_uuid not in num_orbitals_df["task_uuid"].values:
+                        append_to_csv_database(
+                            df=pd.DataFrame(
+                                    [
+                                        {
+                                            "task_uuid":task_uuid,
+                                            "num_orbitals":num_orbitals
+                                        }
+                                    ]
+                                ),
+                            csv_database_file_name="num_orbitals_cheat_sheet.csv"
+                        )
+
+                
+                if num_orbitals is None:
+                    # the problem_instance did not explicity state the number of orbitals
+                    logging.info(f"checking the num_orbitals_cheat_sheet...")
+                    num_orbitals_df = read_in_csv_database("num_orbitals_cheat_sheet.csv") # assuming file exists.
+                    if task_uuid in num_orbitals_df["task_uuid"].values:
+                        num_orbitals = num_orbitals_df.loc[num_orbitals_df["task_uuid"] == task_uuid, "num_orbitals"].values[0]
+                
+
+                if num_orbitals is None:
+                    logging.info(f"we don't know how many orbitals are in this Hamiltonian yet...")
+                else:
+                    if num_orbitals > max_num_orbitals:
+                        logging.info(f"number of orbitals:  {num_orbitals}")
+                        logging.info(f"too many orbitals!  we are only considering max_num_orbitals {max_num_orbitals}.")
+                        logging.info(f"skipping this Hamiltonian for now now.  We will revisit it later.")
+                        finished_all_hamiltonians = False # reset this to False, so we increase max_num_orbitals and try again later.
+                        logging.info(f"moving on ...")
+                        continue
+                    else:
+                        logging.info(f"attempting to process the Hamiltonian...")
+                   
+                
+                
+                
+                num_supporting_files = len(task["supporting_files"])
                 logging.info(f"number of supporting files: {num_supporting_files}")
+                for supporting_file in task["supporting_files"]:
+                    
+                    instance_data_object_uuid = supporting_file["instance_data_object_uuid"]
+                    instance_data_object_url = supporting_file["instance_data_object_url"]
+                    logging.info(f"supporting data file UUID: {instance_data_object_uuid}.")
+                    logging.info(f"supporting data file URL: {instance_data_object_url}.")
 
-                for j in range(num_supporting_files):
-                    # flush log buffer to log file
-                    file_handler.flush()
-
-
-                    fcidump_uuid = problem_instance["instance_data"][i]["supporting_files"][j]["instance_data_object_uuid"]
-                    fcidump_url = problem_instance["instance_data"][i]["supporting_files"][j]["instance_data_object_url"]
-                    logging.info(f"supporting data file UUID: {fcidump_uuid}.")
-                    logging.info(f"supporting data file URL: {fcidump_url}.")
-
-                    parsed_url = urlparse(fcidump_url)
-                    fcidump_file_name = parsed_url.path.split("/")[-1]
+                    parsed_url = urlparse(instance_data_object_url)
+                    instance_data_object_file_name = parsed_url.path.split("/")[-1]
 
 
                     #TODO: fix hacky way of only grabbing FCIDUMP files:
-                    if "fcidump".lower() in fcidump_file_name.lower():
-                        logging.info(f"assuming {fcidump_file_name} is an FCIDUMP file.")
+                    if "fcidump" in instance_data_object_file_name.lower():
+                        logging.info(f"assuming {instance_data_object_file_name} is an FCIDUMP file.")
                     else:
-                        logging.info(f"assuming {fcidump_file_name} is NOT an FCIDUMP file.  SKIPPING!")
+                        logging.info(f"assuming {instance_data_object_file_name} is NOT an FCIDUMP file.  SKIPPING!")
                         continue
 
 
-                    # check the see if we have already processed FCIDUMP_UUID
+                    # check the see if we have already processed instance_data_object_uuid
                     # TODO: also compare version of the metrics calculation to see if we need to update.
                     #==============================================================
 
                     # re-read ham_features_df_database ... we may have updated it.
-                    ham_features_df_database = read_in_Hamiltonian_features_database_csv(args.ham_features_file)
+                    ham_features_df_database = read_in_csv_database(args.ham_features_file)
                     if ham_features_df_database is None:
                         # empty features database... we will process the FCIDUMP
                         logging.info(f"Hamiltonian features database is empty.")
-                        logging.info(f"FCIDUMP UUID {fcidump_uuid} not found in feature database.  Processing...")
                     else:
-                        if fcidump_uuid in ham_features_df_database["fcidump_uuid"].values:
-                            logging.info(f"FCIDUMP UUID {fcidump_uuid} is already in the feature database.  Skipping it!")
+                        if instance_data_object_uuid in ham_features_df_database["instance_data_object_uuid"].values:
+                            logging.info(f"instance_data_object_uuid {instance_data_object_uuid} is already in the feature database.  Skipping it!")
                             continue
                         else:
-                            logging.info(f"FCIDUMP UUID {fcidump_uuid} not found in feature database.  Processing...")
+                            logging.info(f"did NOT find instance_data_object_uuid {instance_data_object_uuid} in database.")
                             
+                    # proceed to process the FCIDUMP file...
+                    logging.info(f"Processing instance_data_object_uuid {instance_data_object_uuid} ...")
                     
 
 
 
                     # SFTP download the FCIDUMP file
                     #===============================================================
-                    logging.info(f"SFTP downloading file {fcidump_url}...")
+                    logging.info(f"SFTP downloading file {instance_data_object_url}...")
                     fetch_file_from_sftp(
-                        url=fcidump_url,
+                        url=instance_data_object_url,
                         username=args.sftp_username,
                         ppk_path=args.sftp_key_file, 
-                        local_path=fcidump_file_name,
+                        local_path=instance_data_object_file_name,
                         port=22
                     )
                     
@@ -235,22 +322,53 @@ def main(args):
                     # Decompress the FCIDUMP file (if detected)
                     #===============================================================
                     # TODO: fix hacky way of detecting the file is compressed:
-                    if ".gz".lower() in fcidump_file_name.lower():
-                        logging.info(f"decompressing file {fcidump_file_name}...")
-                        fcidump_file_name_gz = fcidump_file_name
-                        fcidump_file_name = fcidump_file_name.split(".gz")[0] # update file name with no .gz
+                    if ".gz".lower() in instance_data_object_file_name.lower():
+                        logging.info(f"decompressing file {instance_data_object_file_name}...")
+                        instance_data_object_file_name_gz = instance_data_object_file_name
+                        instance_data_object_file_name = instance_data_object_file_name.split(".gz")[0] # update file name with no .gz
                         
-                        with gzip.open(fcidump_file_name_gz, "rb") as f_in:
-                            with open(fcidump_file_name, "wb") as f_out:
+                        with gzip.open(instance_data_object_file_name_gz, "rb") as f_in:
+                            with open(instance_data_object_file_name, "wb") as f_out:
                                 shutil.copyfileobj(f_in, f_out)
                         
-                        os.remove(fcidump_file_name_gz)
+                        os.remove(instance_data_object_file_name_gz)
                     else:
-                        logging.info(f"assuming file {fcidump_file_name} is NOT compressed.")
-
-
+                        logging.info(f"assuming file {instance_data_object_file_name} is NOT compressed.")
+
+
+
+                    if num_orbitals is None:
+                        logging.info(f"we need to read the FCIDUMP file to determine num_orbitals...")
+                        data = fcidump.read(instance_data_object_file_name)
+                        num_orbitals = data['NORB']
+                        logging.info(f"num_orbitals: {num_orbitals}")    
+                        append_to_csv_database(
+                            df=pd.DataFrame(
+                                    [
+                                        {
+                                            "task_uuid":task_uuid,
+                                            "num_orbitals":num_orbitals
+                                        }
+                                    ]
+                                ),
+                            csv_database_file_name="num_orbitals_cheat_sheet.csv"
+                        )
+                    
+                    
+                    time_check(overall_start_time)
+
+                    if num_orbitals > max_num_orbitals:
+                        logging.info(f"number of orbitals:  {num_orbitals}")
+                        logging.info(f"too many orbitals!  we are only considering max_num_orbitals {max_num_orbitals}.")
+                        logging.info(f"skipping this Hamiltonian for now now.  We will revisit it later.")
+                        finished_all_hamiltonians = False # reset this to False, so we increase max_num_orbitals and try again later.
+                        logging.info(f"cleaning up: removing file {os.remove(instance_data_object_file_name_gz)}")
+                        os.remove(instance_data_object_file_name_gz)
+                        logging.info(f"moving on ...")
+                        continue
 
 
+                    
                     # Calculate features of the FCIDUMP file
                     #===============================================================
                     logging.info(f"===============================================")
@@ -258,7 +376,7 @@ def main(args):
                     ham_features = {}
                     ham_features_start_time = datetime.datetime.now()
                     ham_features = compute_ham_features_csv(
-                        filename=fcidump_file_name,
+                        filename=instance_data_object_file_name,
                         save=False,
                         csv_filename=None,
                         verbose_logging=True
@@ -271,9 +389,10 @@ def main(args):
 
                     ham_features["problem_instance_uuid"] = problem_instance_uuid
                     ham_features["problem_instance_short_name"] = problem_instance_short_name
-                    ham_features["fcidump_file_name"] = fcidump_file_name
-                    ham_features["fcidump_uuid"] = fcidump_uuid
-                    ham_features["fcidump_url"] = fcidump_url
+                    ham_features["task_uuid"] = task_uuid
+                    ham_features["instance_data_object_uuid"] = instance_data_object_uuid
+                    ham_features["instance_data_object_file_name"] = instance_data_object_file_name
+                    ham_features["instance_data_object_url"] = instance_data_object_url
                     ham_features["date_of_calculation"] = str(ham_features_stop_time)
                     ham_features["version_of_features_calculation_script"] = 1
                     ham_features["ham_features_calc_time"] = ham_features_calc_time
@@ -285,41 +404,42 @@ def main(args):
                     # Back up df_eigs to a file. 
                     # Sometimes the array is shortened in string representation...
                     # we want all the eigs!
-                    df_eigs_file = f"df_eigs.{fcidump_uuid}.bin"
-                    ham_features["df_eigs"].tofile(f"df_eigs.{fcidump_uuid}.bin")
+                    df_eigs_file = f"df_eigs.{instance_data_object_uuid}.bin"
+                    ham_features["df_eigs"].tofile(f"double_factorized_eigs.{instance_data_object_uuid}.bin")
                     logging.info(f"wrote df_eigs to file: {df_eigs_file}")
 
 
                     # Clean up
                     #===============================================================
-                    logging.info(f"deleting file {fcidump_file_name}.")
-                    os.remove(fcidump_file_name)
+                    logging.info(f"deleting file {instance_data_object_file_name}.")
+                    os.remove(instance_data_object_file_name)
 
 
                     # Append/Write out features .csv file
                     #===============================================================
                     logging.info(f"appending data to file {args.ham_features_file}")
-                    df = pd.DataFrame([ham_features])
-                    df.to_csv(
-                        args.ham_features_file,
-                        mode="a", #append
-                        header=not os.path.exists(args.ham_features_file), # write headers if starting a new file.
-                        index=False
+                    append_to_csv_database(
+                        df=pd.DataFrame([ham_features]),
+                        csv_database_file_name=args.ham_features_file
                     )
-
-
+                    
+                    time_check(overall_start_time)
                     
 
+                        
+
 
     
     # Print overall time.
     #===============================================================
     overall_stop_time = datetime.datetime.now()
-    logging.info(f"done.")
+    logging.info(f"===============================================")
+    logging.info(f"the overall script is done!")
     logging.info(f"overall start time: {overall_start_time}")
     logging.info(f"overall stop time: {overall_stop_time}")
     logging.info(f"run time (seconds): {(overall_stop_time - overall_start_time).total_seconds()}")
-
+    logging.info(f"===============================================")
+    
     
     
 
@@ -334,7 +454,10 @@ def main(args):
 
 if __name__ == "__main__":
     parser = argparse.ArgumentParser(
-        description="a script to update all problem_instance files at once."
+        description="""A script to calculate the features of all 
+            the Hamiltonians referenced in the problem_instance JSON files.  The output
+            is the `Hamiltonian_features.csv` file.
+        """
     )
     
     parser.add_argument(
@@ -342,28 +465,30 @@ def main(args):
         "--input_dir", 
         type=str, 
         required=True,
-        help="Specify directory for problem_instances (.json files)"
+        help="The directory that contains the problem_instance JSON files."
     )
 
     parser.add_argument(
         "--ham_features_file",
         type=str,
         required=True,
-        help="The file name of the Hamiltonian features (.csv) file."
+        help="""The file name of the Hamiltonian features (.csv) file.  If the 
+           file already exists, new data rows will be added to it.
+           A backup copy is also made at the beginning of the script."""
     )
 
     parser.add_argument(
         "--sftp_username", 
         type=str, 
         required=True,
-        help="username for SFTP server where FCIDUMP files are stored."
+        help="username for the SFTP server where FCIDUMP files are stored."
     )
 
     parser.add_argument(
         "--sftp_key_file", 
         type=str, 
         required=True,
-        help="local/path/to/the/keyfile for the SFTP server (corresponding to sftp_username)"
+        help="local/path/to/the/keyfile for the SFTP server corresponding to sftp_username."
     )
 
     args = parser.parse_args()
diff --git a/scripts/ham_features_df_eigs/double_factorized_eigs.00c757c4-3c99-4521-82b1-3e3a12d49854.bin b/scripts/ham_features_df_eigs/double_factorized_eigs.00c757c4-3c99-4521-82b1-3e3a12d49854.bin
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diff --git a/scripts/ham_features_df_eigs/double_factorized_eigs.1dc29784-ab7f-45a1-9821-31fea4363d74.bin b/scripts/ham_features_df_eigs/double_factorized_eigs.1dc29784-ab7f-45a1-9821-31fea4363d74.bin
new file mode 100644
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--- /dev/null
+++ b/scripts/ham_features_df_eigs/double_factorized_eigs.1dc29784-ab7f-45a1-9821-31fea4363d74.bin
@@ -0,0 +1 @@
+��чw�F?{��f�b?/��f�b?�O��~��?j~��	�?�~��	�?E|��X6�?Q|��X6�?��7i=�?��7i=�?Q�B;v�?V�B;v�?�V�6�?w:iw���?�:iw���?��C��j�?¼C��j�?�b/$��?���W��?����	@
\ No newline at end of file
diff --git a/scripts/ham_features_df_eigs/double_factorized_eigs.1ddf0c08-d7f1-48b7-8c85-c7e50997c771.bin b/scripts/ham_features_df_eigs/double_factorized_eigs.1ddf0c08-d7f1-48b7-8c85-c7e50997c771.bin
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+++ b/scripts/ham_features_df_eigs/double_factorized_eigs.30c3e4f9-1b24-4fe5-9cab-ad0b67e0d74b.bin
@@ -0,0 +1,2 @@
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Binary files /dev/null and b/scripts/ham_features_df_eigs/double_factorized_eigs.e03635b0-a537-4a58-9f3e-c7114715e47d.bin differ
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Binary files /dev/null and b/scripts/ham_features_df_eigs/double_factorized_eigs.e5e63f77-dbaa-431c-a53f-93c0f4c0758d.bin differ
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Binary files /dev/null and b/scripts/ham_features_df_eigs/double_factorized_eigs.e6671ea9-f0cf-413c-97cb-c8ab6eda9d5e.bin differ
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new file mode 100644
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Binary files /dev/null and b/scripts/ham_features_df_eigs/double_factorized_eigs.e709c0b6-d851-47d2-b72a-f4da8479a772.bin differ
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Binary files /dev/null and b/scripts/ham_features_df_eigs/double_factorized_eigs.e8ed1ee4-2780-4978-8d21-d1a23a30ae8d.bin differ
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Binary files /dev/null and b/scripts/ham_features_df_eigs/double_factorized_eigs.e986eb83-6b9d-439e-85ca-a9b931eef4a2.bin differ
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Binary files /dev/null and b/scripts/ham_features_df_eigs/double_factorized_eigs.eb34bf5e-ecd6-4c2a-9eb6-d9bcb507e047.bin differ
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Binary files /dev/null and b/scripts/ham_features_df_eigs/double_factorized_eigs.ee1c9912-bca9-42fa-a90d-421e9a26c785.bin differ
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Binary files /dev/null and b/scripts/ham_features_df_eigs/double_factorized_eigs.eea867d0-285e-462d-94ab-15579c782be7.bin differ
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diff --git a/scripts/ham_features_df_eigs/double_factorized_eigs.fdc83bd0-c9bd-47da-abee-99b743b36494.bin b/scripts/ham_features_df_eigs/double_factorized_eigs.fdc83bd0-c9bd-47da-abee-99b743b36494.bin
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Binary files /dev/null and b/scripts/ham_features_df_eigs/double_factorized_eigs.fdc83bd0-c9bd-47da-abee-99b743b36494.bin differ
diff --git a/scripts/ham_features_df_eigs/double_factorized_eigs.ff2ff7dd-2eb8-4565-a59e-76a47db07fbc.bin b/scripts/ham_features_df_eigs/double_factorized_eigs.ff2ff7dd-2eb8-4565-a59e-76a47db07fbc.bin
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Binary files /dev/null and b/scripts/ham_features_df_eigs/double_factorized_eigs.ff2ff7dd-2eb8-4565-a59e-76a47db07fbc.bin differ
diff --git a/scripts/num_orbitals_cheat_sheet.csv b/scripts/num_orbitals_cheat_sheet.csv
new file mode 100644
index 00000000..891e9c54
--- /dev/null
+++ b/scripts/num_orbitals_cheat_sheet.csv
@@ -0,0 +1,231 @@
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